Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(6,15)) 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=6,102=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=6,102=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=6,102=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 0.24768 0.04644 0. C 0.89088 -0.75822 -1.07236 C 1.87613 -0.30834 -1.8613 H 2.33157 -0.89952 -2.64285 C -0.13475 -2.80954 -0.10424 C -0.74639 -2.03617 0.90364 H -0.19833 -3.89185 -0.08057 H -1.27682 -2.53671 1.71428 C 0.5892 1.31387 0.27619 H 0.11974 1.89846 1.05359 H 1.35269 1.8585 -0.25859 H 2.29591 0.68528 -1.78209 C 0.37461 -2.14587 -1.2179 H 0.66709 -2.69598 -2.11439 C -0.7991 -0.65599 0.77426 H -1.34983 -0.05386 1.49758 O -1.32341 -1.56871 -1.89743 S -2.14845 -0.63061 -1.11987 O -2.4118 0.75764 -1.31426 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 0.247678 0.046440 0.000000 2 6 0 0.890880 -0.758222 -1.072359 3 6 0 1.876125 -0.308335 -1.861302 4 1 0 2.331574 -0.899516 -2.642850 5 6 0 -0.134753 -2.809535 -0.104244 6 6 0 -0.746391 -2.036166 0.903641 7 1 0 -0.198329 -3.891848 -0.080565 8 1 0 -1.276817 -2.536707 1.714277 9 6 0 0.589197 1.313868 0.276194 10 1 0 0.119744 1.898465 1.053585 11 1 0 1.352686 1.858500 -0.258594 12 1 0 2.295909 0.685285 -1.782092 13 6 0 0.374608 -2.145871 -1.217898 14 1 0 0.667093 -2.695982 -2.114394 15 6 0 -0.799096 -0.655986 0.774263 16 1 0 -1.349833 -0.053858 1.497582 17 8 0 -1.323407 -1.568712 -1.897430 18 16 0 -2.148447 -0.630609 -1.119872 19 8 0 -2.411805 0.757636 -1.314258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486991 0.000000 3 C 2.498430 1.339977 0.000000 4 H 3.496014 2.135885 1.080623 0.000000 5 C 2.883351 2.489388 3.658809 4.021873 0.000000 6 C 2.478303 2.866771 4.184244 4.831505 1.409976 7 H 3.964281 3.462606 4.507322 4.681855 1.084437 8 H 3.454776 3.953133 5.262267 5.889434 2.164663 9 C 1.341377 2.490615 2.976007 4.056570 4.203723 10 H 2.134574 3.488879 4.056033 5.136587 4.854956 11 H 2.138101 2.778977 2.745512 3.774858 4.901719 12 H 2.789126 2.135776 1.081561 1.803821 4.575703 13 C 2.511098 1.487712 2.458670 2.722794 1.392883 14 H 3.488187 2.211522 2.688247 2.505405 2.167154 15 C 1.479399 2.505291 3.771455 4.640804 2.418863 16 H 2.191997 3.481597 4.664082 5.604558 3.411161 17 O 2.945720 2.498140 3.439020 3.789770 2.483557 18 S 2.730187 3.042376 4.104968 4.739447 3.135950 19 O 3.050561 3.641987 4.452179 5.197206 4.401569 6 7 8 9 10 6 C 0.000000 7 H 2.170850 0.000000 8 H 1.090424 2.494194 0.000000 9 C 3.660630 5.277021 4.514091 0.000000 10 H 4.031624 5.908908 4.696557 1.080035 0.000000 11 H 4.574422 5.958510 5.488565 1.079601 1.800988 12 H 4.886210 5.483299 5.947285 2.746730 3.774727 13 C 2.402000 2.161069 3.387862 3.774673 4.645562 14 H 3.397327 2.513068 4.296845 4.669034 5.607551 15 C 1.387232 3.400361 2.156144 2.460844 2.729012 16 H 2.155563 4.306585 2.493357 2.668764 2.483617 17 O 2.897837 3.156542 3.739467 4.085580 4.776242 18 S 2.834776 3.939391 3.524961 3.636576 4.032967 19 O 3.936751 5.295203 4.616592 3.441649 3.649234 11 12 13 14 15 11 H 0.000000 12 H 2.141763 0.000000 13 C 4.232244 3.467731 0.000000 14 H 4.965616 3.767815 1.091730 0.000000 15 C 3.466929 4.232377 2.750644 3.828268 0.000000 16 H 3.747649 4.959237 3.837193 4.908684 1.090440 17 O 4.646831 4.265355 1.917845 2.297804 2.871570 18 S 4.381255 4.682138 2.944730 3.630717 2.325756 19 O 4.061739 4.731456 4.025386 4.695456 2.993506 16 17 18 19 16 H 0.000000 17 O 3.717740 0.000000 18 S 2.796693 1.471504 0.000000 19 O 3.113318 2.633742 1.426313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954260 1.1016143 0.9365974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5570489443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953546990070E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.71D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63359 -0.60732 -0.60119 -0.58674 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51866 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45402 -0.44350 -0.43332 -0.42617 Alpha occ. eigenvalues -- -0.40269 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15206 Alpha virt. eigenvalues -- 0.16632 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.930386 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.319853 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843399 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005599 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 0.833266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863391 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358034 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.877167 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856848 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.345869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832214 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610835 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.829996 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 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612453 Mulliken charges: 1 1 C 0.069614 2 C -0.021864 3 C -0.319853 4 H 0.156601 5 C -0.339920 6 C -0.005599 7 H 0.166734 8 H 0.136609 9 C -0.358034 10 H 0.161016 11 H 0.158950 12 H 0.161127 13 C 0.122833 14 H 0.143152 15 C -0.345869 16 H 0.167786 17 O -0.610835 18 S 1.170004 19 O -0.612453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069614 2 C -0.021864 3 C -0.002125 5 C -0.173186 6 C 0.131010 9 C -0.038068 13 C 0.265985 15 C -0.178083 17 O -0.610835 18 S 1.170004 19 O -0.612453 APT charges: 1 1 C 0.069614 2 C -0.021864 3 C -0.319853 4 H 0.156601 5 C -0.339920 6 C -0.005599 7 H 0.166734 8 H 0.136609 9 C -0.358034 10 H 0.161016 11 H 0.158950 12 H 0.161127 13 C 0.122833 14 H 0.143152 15 C -0.345869 16 H 0.167786 17 O -0.610835 18 S 1.170004 19 O -0.612453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069614 2 C -0.021864 3 C -0.002125 5 C -0.173186 6 C 0.131010 9 C -0.038068 13 C 0.265985 15 C -0.178083 17 O -0.610835 18 S 1.170004 19 O -0.612453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= -1.0787 Z= 1.4848 Tot= 1.9358 N-N= 3.495570489443D+02 E-N=-6.274475412534D+02 KE=-3.453938014451D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.737 -17.897 123.279 -17.774 5.518 75.246 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018341 0.000024607 -0.000020129 2 6 -0.000026062 -0.000009367 0.000010822 3 6 0.000003572 -0.000001316 0.000002624 4 1 -0.000000335 0.000000100 -0.000000724 5 6 -0.000019664 -0.000011899 -0.000006314 6 6 0.000000732 -0.000039551 0.000009850 7 1 -0.000009220 -0.000002049 -0.000004079 8 1 0.000000902 -0.000003455 -0.000000350 9 6 -0.000000944 -0.000001264 -0.000001998 10 1 0.000000222 0.000000153 -0.000000266 11 1 -0.000000250 0.000000369 -0.000000318 12 1 0.000000728 0.000000284 0.000000466 13 6 0.000050729 0.000009290 -0.000007615 14 1 -0.000022659 0.000019624 -0.000010575 15 6 -0.000014832 0.000030971 -0.000002527 16 1 0.000001140 0.000003525 0.000006937 17 8 0.000051417 -0.000066267 0.000012186 18 16 -0.000030810 0.000036672 0.000013066 19 8 -0.000003005 0.000009569 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066267 RMS 0.000018418 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: 6 15 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 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 0.823747 0.803588 0.698668 2 6 0 1.466405 -0.000081 -0.374634 3 6 0 2.453664 0.446819 -1.161999 4 1 0 2.906460 -0.143573 -1.945704 5 6 0 0.438062 -2.052268 0.598130 6 6 0 -0.168694 -1.283584 1.599950 7 1 0 0.393088 -3.135222 0.622153 8 1 0 -0.688645 -1.777224 2.421686 9 6 0 1.166429 2.070244 0.976004 10 1 0 0.695601 2.655043 1.752314 11 1 0 1.931956 2.614052 0.443630 12 1 0 2.878491 1.438262 -1.078486 13 6 0 0.927340 -1.379757 -0.531985 14 1 0 1.227509 -1.935568 -1.423164 15 6 0 -0.235320 0.102939 1.457894 16 1 0 -0.778887 0.701484 2.189532 17 8 0 -0.727593 -0.819459 -1.191238 18 16 0 -1.568175 0.124654 -0.414328 19 8 0 -1.832870 1.513383 -0.615755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486899 0.000000 3 C 2.499198 1.339531 0.000000 4 H 3.496785 2.136027 1.080639 0.000000 5 C 2.883535 2.493036 3.661440 4.025816 0.000000 6 C 2.480632 2.867038 4.183230 4.829892 1.400953 7 H 3.963022 3.460448 4.501132 4.675563 1.084154 8 H 3.452059 3.952452 5.259588 5.887927 2.161127 9 C 1.341180 2.490071 2.977170 4.057718 4.203381 10 H 2.134122 3.488227 4.057124 5.137654 4.853581 11 H 2.137978 2.778486 2.747203 3.776649 4.902054 12 H 2.789813 2.135000 1.081856 1.804176 4.577175 13 C 2.508433 1.489583 2.462308 2.728308 1.403148 14 H 3.488291 2.214181 2.692105 2.510611 2.173127 15 C 1.479512 2.502925 3.769976 4.638537 2.416103 16 H 2.191241 3.479723 4.663368 5.603220 3.405389 17 O 2.934737 2.480292 3.424136 3.772582 2.465848 18 S 2.724152 3.037402 4.103412 4.737026 3.128746 19 O 3.047808 3.637846 4.450877 5.193795 4.398240 6 7 8 9 10 6 C 0.000000 7 H 2.168005 0.000000 8 H 1.090541 2.500525 0.000000 9 C 3.663335 5.274481 4.509357 0.000000 10 H 4.035221 5.907279 4.691395 1.079965 0.000000 11 H 4.576174 5.954337 5.483024 1.079435 1.800806 12 H 4.885468 5.475962 5.942643 2.747997 3.776108 13 C 2.399101 2.167744 3.390215 3.772758 4.642342 14 H 3.393182 2.513713 4.298790 4.669719 5.607165 15 C 1.395373 3.402800 2.160882 2.463211 2.732496 16 H 2.158805 4.307031 2.491191 2.670282 2.486296 17 O 2.884182 3.147550 3.737920 4.078559 4.770969 18 S 2.828250 3.943049 3.526143 3.632686 4.027641 19 O 3.937239 5.300644 4.622055 3.440870 3.647507 11 12 13 14 15 11 H 0.000000 12 H 2.143654 0.000000 13 C 4.232209 3.470862 0.000000 14 H 4.967918 3.771905 1.092350 0.000000 15 C 3.468645 4.232272 2.740398 3.820455 0.000000 16 H 3.748967 4.959758 3.827457 4.902167 1.090420 17 O 4.640581 4.256038 1.867445 2.263164 2.847990 18 S 4.379967 4.683963 2.916281 3.616368 2.298302 19 O 4.062965 4.734626 3.999505 4.681142 2.973472 16 17 18 19 16 H 0.000000 17 O 3.707493 0.000000 18 S 2.781330 1.483751 0.000000 19 O 3.104786 2.644800 1.428007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977893 1.1073292 0.9396166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8898401850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 1.089786 1.429099 1.320643 Rot= 1.000000 0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907668409388E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001939 0.000215132 0.000034347 2 6 -0.000043954 0.000340427 -0.000200975 3 6 0.000155181 -0.000216427 0.000119650 4 1 -0.000028591 -0.000001736 -0.000020531 5 6 -0.001066162 0.000005231 0.001259332 6 6 0.000259112 -0.001400957 -0.000527175 7 1 0.000308124 0.000079131 0.000067666 8 1 0.000280766 0.000104787 0.000123199 9 6 0.000115154 0.000008597 0.000179956 10 1 -0.000011078 0.000006541 -0.000000292 11 1 0.000038158 -0.000006746 0.000047587 12 1 0.000086889 -0.000064421 0.000067928 13 6 -0.005309386 0.002586405 -0.003274431 14 1 -0.000193912 0.000052052 -0.000110922 15 6 -0.002883613 0.001070818 -0.003510751 16 1 -0.000058115 -0.000022167 -0.000085603 17 8 0.006118207 -0.002734706 0.001590079 18 16 0.001597238 -0.000005067 0.004323299 19 8 0.000637921 -0.000016891 -0.000082366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118207 RMS 0.001579178 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 = 0.000006225 at pt 44 Maximum DWI gradient std dev = 0.035658839 at pt 38 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.30504 # 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 0.823892 0.804331 0.698918 2 6 0 1.466192 0.001583 -0.375224 3 6 0 2.454521 0.446035 -1.161666 4 1 0 2.905099 -0.143622 -1.947221 5 6 0 0.433918 -2.051624 0.602506 6 6 0 -0.167601 -1.288206 1.597575 7 1 0 0.409097 -3.134817 0.626034 8 1 0 -0.676093 -1.773560 2.431144 9 6 0 1.167024 2.070504 0.976703 10 1 0 0.694944 2.655476 1.752037 11 1 0 1.933838 2.613849 0.446032 12 1 0 2.883222 1.435814 -1.074882 13 6 0 0.903652 -1.369269 -0.545218 14 1 0 1.215894 -1.932483 -1.428655 15 6 0 -0.247763 0.106172 1.442635 16 1 0 -0.782188 0.700372 2.184538 17 8 0 -0.708060 -0.827798 -1.185670 18 16 0 -1.565347 0.124238 -0.407498 19 8 0 -1.830848 1.513591 -0.616063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486854 0.000000 3 C 2.499819 1.338963 0.000000 4 H 3.497440 2.136050 1.080654 0.000000 5 C 2.884069 2.497439 3.665165 4.030919 0.000000 6 C 2.483819 2.867886 4.182884 4.828781 1.390969 7 H 3.961598 3.457885 4.494678 4.668930 1.083733 8 H 3.449071 3.951736 5.256960 5.886570 2.157166 9 C 1.340931 2.489506 2.978115 4.058643 4.203499 10 H 2.133641 3.487579 4.058005 5.138505 4.852458 11 H 2.137823 2.777965 2.748676 3.778181 4.903150 12 H 2.790337 2.134131 1.082118 1.804459 4.579841 13 C 2.505748 1.491504 2.465873 2.733790 1.415461 14 H 3.488608 2.216524 2.694963 2.514427 2.179747 15 C 1.479522 2.500638 3.768318 4.636168 2.413834 16 H 2.190289 3.477916 4.662408 5.601771 3.399297 17 O 2.926157 2.464157 3.409567 3.755393 2.449375 18 S 2.719401 3.034190 4.102640 4.735755 3.122746 19 O 3.046288 3.635196 4.449915 5.191101 4.396003 6 7 8 9 10 6 C 0.000000 7 H 2.164820 0.000000 8 H 1.090400 2.507804 0.000000 9 C 3.667102 5.271886 4.504366 0.000000 10 H 4.039860 5.905682 4.685861 1.079905 0.000000 11 H 4.579097 5.950159 5.477387 1.079277 1.800622 12 H 4.885677 5.468554 5.938100 2.749030 3.777249 13 C 2.397022 2.175678 3.393785 3.770629 4.638912 14 H 3.389280 2.513618 4.301503 4.670336 5.606920 15 C 1.405249 3.406217 2.166567 2.465221 2.735575 16 H 2.162564 4.307757 2.488456 2.671246 2.488254 17 O 2.872372 3.138893 3.738561 4.073322 4.767781 18 S 2.822943 3.948171 3.528499 3.629023 4.022395 19 O 3.939118 5.307340 4.628639 3.440101 3.645741 11 12 13 14 15 11 H 0.000000 12 H 2.145292 0.000000 13 C 4.231913 3.473864 0.000000 14 H 4.969812 3.774992 1.093237 0.000000 15 C 3.470020 4.231892 2.730246 3.813491 0.000000 16 H 3.749746 4.959831 3.817988 4.896879 1.090460 17 O 4.635409 4.246590 1.816861 2.231809 2.827041 18 S 4.378467 4.685659 2.888855 3.606683 2.271419 19 O 4.063432 4.736985 3.974090 4.671014 2.953849 16 17 18 19 16 H 0.000000 17 O 3.701230 0.000000 18 S 2.768378 1.498955 0.000000 19 O 3.099094 2.658422 1.429788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995066 1.1124098 0.9421226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1670333901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000194 0.000033 0.000086 Rot= 1.000000 0.000018 -0.000044 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754368455415E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120090 0.000392552 0.000137024 2 6 -0.000024354 0.000802107 -0.000343541 3 6 0.000402873 -0.000407123 0.000204668 4 1 -0.000064562 0.000000679 -0.000057498 5 6 -0.002062296 0.000092051 0.002271864 6 6 0.000411611 -0.002492292 -0.000965130 7 1 0.000723936 0.000098967 0.000167917 8 1 0.000600376 0.000212933 0.000353635 9 6 0.000275259 0.000081169 0.000376988 10 1 -0.000031495 0.000022938 -0.000009029 11 1 0.000087650 -0.000009284 0.000098031 12 1 0.000197621 -0.000119865 0.000147487 13 6 -0.012128072 0.005492600 -0.006923919 14 1 -0.000437561 0.000117593 -0.000191235 15 6 -0.006399877 0.001873093 -0.007847273 16 1 -0.000145983 -0.000058195 -0.000226890 17 8 0.013473303 -0.005918853 0.003372825 18 16 0.003603104 -0.000304843 0.009635549 19 8 0.001398376 0.000123769 -0.000201472 ------------------------------------------------------------------- Cartesian Forces: Max 0.013473303 RMS 0.003471454 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 = 0.000004233 at pt 70 Maximum DWI gradient std dev = 0.011234193 at pt 67 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.61005 # 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 0.824241 0.805015 0.699229 2 6 0 1.466196 0.003139 -0.375739 3 6 0 2.455357 0.445297 -1.161330 4 1 0 2.903712 -0.143637 -1.948706 5 6 0 0.429925 -2.051196 0.606935 6 6 0 -0.166708 -1.292887 1.595553 7 1 0 0.426073 -3.134246 0.630064 8 1 0 -0.663004 -1.769474 2.441036 9 6 0 1.167587 2.070730 0.977409 10 1 0 0.694218 2.655966 1.751706 11 1 0 1.935672 2.613637 0.448316 12 1 0 2.887769 1.433440 -1.071554 13 6 0 0.880053 -1.358702 -0.558468 14 1 0 1.206134 -1.929884 -1.433096 15 6 0 -0.260160 0.109575 1.427367 16 1 0 -0.785462 0.699301 2.179523 17 8 0 -0.688492 -0.836480 -1.181046 18 16 0 -1.562792 0.123981 -0.400432 19 8 0 -1.828847 1.513944 -0.616372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486831 0.000000 3 C 2.500322 1.338318 0.000000 4 H 3.497956 2.135935 1.080661 0.000000 5 C 2.884778 2.501959 3.669007 4.036050 0.000000 6 C 2.487281 2.869155 4.182930 4.828045 1.381438 7 H 3.959937 3.454951 4.487786 4.661812 1.083304 8 H 3.445836 3.950933 5.254182 5.885120 2.153553 9 C 1.340636 2.488998 2.979024 4.059520 4.203769 10 H 2.133222 3.487042 4.058872 5.139328 4.851570 11 H 2.137604 2.777440 2.750041 3.779600 4.904396 12 H 2.790831 2.133258 1.082343 1.804667 4.582687 13 C 2.503315 1.493842 2.469704 2.739405 1.428400 14 H 3.488886 2.218607 2.697388 2.517598 2.186079 15 C 1.479779 2.498564 3.766708 4.633796 2.412107 16 H 2.189428 3.476201 4.661408 5.600252 3.393440 17 O 2.918613 2.448706 3.395162 3.738083 2.433777 18 S 2.714957 3.031498 4.102162 4.734810 3.117227 19 O 3.045039 3.632870 4.448976 5.188429 4.394173 6 7 8 9 10 6 C 0.000000 7 H 2.161981 0.000000 8 H 1.090086 2.515613 0.000000 9 C 3.671016 5.268991 4.498937 0.000000 10 H 4.044628 5.903943 4.679931 1.079868 0.000000 11 H 4.582257 5.945594 5.471354 1.079186 1.800507 12 H 4.886323 5.460698 5.933376 2.750167 3.778497 13 C 2.395798 2.184323 3.398056 3.768634 4.635623 14 H 3.385731 2.513089 4.304452 4.670860 5.606697 15 C 1.415599 3.410130 2.172702 2.467195 2.738638 16 H 2.166262 4.308680 2.485606 2.672133 2.490185 17 O 2.861830 3.130832 3.740402 4.068885 4.765512 18 S 2.817893 3.953929 3.531109 3.625362 4.017056 19 O 3.941271 5.314503 4.635490 3.439297 3.643880 11 12 13 14 15 11 H 0.000000 12 H 2.146942 0.000000 13 C 4.231716 3.477102 0.000000 14 H 4.971471 3.777640 1.094327 0.000000 15 C 3.471389 4.231629 2.720196 3.806792 0.000000 16 H 3.750511 4.959949 3.808663 4.891839 1.090623 17 O 4.630806 4.237236 1.766537 2.201970 2.807545 18 S 4.376987 4.687492 2.861960 3.598849 2.244529 19 O 4.063803 4.739213 3.948871 4.662414 2.934263 16 17 18 19 16 H 0.000000 17 O 3.696141 0.000000 18 S 2.755251 1.515336 0.000000 19 O 3.093433 2.672780 1.431576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010040 1.1171796 0.9444314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4243897574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483365081266E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357686 0.000575554 0.000217073 2 6 0.000059289 0.001204985 -0.000425385 3 6 0.000666583 -0.000586926 0.000302188 4 1 -0.000102630 0.000003630 -0.000094020 5 6 -0.002955917 0.000104724 0.003168652 6 6 0.000445715 -0.003518897 -0.001216942 7 1 0.001177751 0.000126559 0.000263211 8 1 0.000948519 0.000337243 0.000618589 9 6 0.000426585 0.000144882 0.000594534 10 1 -0.000055265 0.000041845 -0.000020731 11 1 0.000137111 -0.000013994 0.000150352 12 1 0.000304465 -0.000178236 0.000218376 13 6 -0.018856034 0.008396631 -0.010477739 14 1 -0.000614527 0.000181670 -0.000245493 15 6 -0.009976663 0.002686245 -0.012261519 16 1 -0.000237810 -0.000080428 -0.000359614 17 8 0.020864384 -0.009423490 0.004456457 18 16 0.005233294 -0.000399794 0.015463762 19 8 0.002177461 0.000397800 -0.000351753 ------------------------------------------------------------------- Cartesian Forces: Max 0.020864384 RMS 0.005378343 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 = 0.000004339 at pt 26 Maximum DWI gradient std dev = 0.006964846 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.91510 # 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 0.824740 0.805703 0.699489 2 6 0 1.466299 0.004628 -0.376214 3 6 0 2.456214 0.444560 -1.160951 4 1 0 2.902200 -0.143642 -1.950208 5 6 0 0.426209 -2.050912 0.611007 6 6 0 -0.166086 -1.297290 1.593930 7 1 0 0.443954 -3.133389 0.634062 8 1 0 -0.649193 -1.764868 2.451401 9 6 0 1.168128 2.070931 0.978175 10 1 0 0.693363 2.656567 1.751299 11 1 0 1.937656 2.613346 0.450689 12 1 0 2.892389 1.430964 -1.068312 13 6 0 0.856520 -1.348198 -0.571527 14 1 0 1.197539 -1.927362 -1.436813 15 6 0 -0.272695 0.112936 1.411943 16 1 0 -0.789140 0.698326 2.174083 17 8 0 -0.668960 -0.845403 -1.177215 18 16 0 -1.560398 0.123797 -0.393029 19 8 0 -1.826775 1.514389 -0.616729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486760 0.000000 3 C 2.500674 1.337641 0.000000 4 H 3.498284 2.135709 1.080653 0.000000 5 C 2.885638 2.506320 3.672620 4.040796 0.000000 6 C 2.490851 2.870738 4.183284 4.827649 1.372915 7 H 3.957995 3.451521 4.480288 4.654032 1.082868 8 H 3.442312 3.949915 5.251116 5.883445 2.150666 9 C 1.340292 2.488551 2.979951 4.060390 4.204146 10 H 2.132900 3.486621 4.059781 5.140164 4.850979 11 H 2.137301 2.776933 2.751349 3.780957 4.905658 12 H 2.791280 2.132409 1.082509 1.804777 4.585370 13 C 2.501156 1.496701 2.473948 2.745273 1.441306 14 H 3.488897 2.220289 2.699328 2.520139 2.191753 15 C 1.480500 2.496665 3.765196 4.631398 2.410851 16 H 2.188736 3.474513 4.660383 5.598632 3.388007 17 O 2.911925 2.433821 3.380973 3.720641 2.418757 18 S 2.710623 3.029089 4.101922 4.734038 3.111922 19 O 3.043878 3.630642 4.448000 5.185599 4.392567 6 7 8 9 10 6 C 0.000000 7 H 2.159805 0.000000 8 H 1.089624 2.523994 0.000000 9 C 3.674805 5.265718 4.492928 0.000000 10 H 4.049247 5.902035 4.673509 1.079857 0.000000 11 H 4.585390 5.940517 5.464741 1.079180 1.800477 12 H 4.887246 5.452177 5.928282 2.751498 3.779950 13 C 2.395312 2.193300 3.402776 3.766844 4.632524 14 H 3.382582 2.512153 4.307555 4.671121 5.606305 15 C 1.425911 3.414280 2.179076 2.469386 2.741987 16 H 2.169622 4.309783 2.482703 2.673038 2.492242 17 O 2.852425 3.123169 3.743349 4.065169 4.764023 18 S 2.812757 3.960001 3.533855 3.621655 4.011547 19 O 3.943404 5.321892 4.642590 3.438444 3.641870 11 12 13 14 15 11 H 0.000000 12 H 2.148699 0.000000 13 C 4.231739 3.480704 0.000000 14 H 4.972772 3.779770 1.095648 0.000000 15 C 3.472998 4.231621 2.710016 3.799975 0.000000 16 H 3.751373 4.960195 3.799320 4.886685 1.090988 17 O 4.626820 4.228110 1.716610 2.172980 2.789117 18 S 4.375626 4.689564 2.835511 3.592068 2.217255 19 O 4.064238 4.741455 3.923839 4.654531 2.914574 16 17 18 19 16 H 0.000000 17 O 3.691713 0.000000 18 S 2.741348 1.532631 0.000000 19 O 3.087276 2.687619 1.433438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024015 1.1217271 0.9466014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6708901954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000252 0.000041 0.000105 Rot= 1.000000 0.000030 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106079505048E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.38D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573551 0.000742530 0.000192231 2 6 0.000106672 0.001500017 -0.000506727 3 6 0.000915900 -0.000771650 0.000426508 4 1 -0.000144236 0.000003516 -0.000127794 5 6 -0.003477988 0.000082288 0.003592508 6 6 0.000298685 -0.004070784 -0.001211590 7 1 0.001597198 0.000173841 0.000334848 8 1 0.001273163 0.000471887 0.000859223 9 6 0.000541563 0.000174333 0.000850251 10 1 -0.000084081 0.000062672 -0.000035853 11 1 0.000193843 -0.000028971 0.000212599 12 1 0.000410033 -0.000239332 0.000282619 13 6 -0.024147406 0.010638643 -0.013156277 14 1 -0.000707297 0.000233577 -0.000265467 15 6 -0.013065695 0.003280183 -0.016030697 16 1 -0.000357279 -0.000088188 -0.000515864 17 8 0.026656359 -0.012320999 0.004665967 18 16 0.006461105 -0.000452425 0.020980915 19 8 0.002955909 0.000608863 -0.000547402 ------------------------------------------------------------------- Cartesian Forces: Max 0.026656359 RMS 0.006932626 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 = 0.000008486 at pt 27 Maximum DWI gradient std dev = 0.005785013 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.22016 # 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 0.825303 0.806425 0.699615 2 6 0 1.466393 0.006074 -0.376703 3 6 0 2.457131 0.443768 -1.160504 4 1 0 2.900476 -0.143670 -1.951787 5 6 0 0.422856 -2.050679 0.614524 6 6 0 -0.165773 -1.301185 1.592680 7 1 0 0.462917 -3.132092 0.638004 8 1 0 -0.634485 -1.759563 2.462281 9 6 0 1.168657 2.071091 0.979064 10 1 0 0.692309 2.657299 1.750794 11 1 0 1.939986 2.612873 0.453400 12 1 0 2.897349 1.428213 -1.064956 13 6 0 0.833145 -1.337880 -0.584245 14 1 0 1.189837 -1.924783 -1.439936 15 6 0 -0.285574 0.116138 1.396153 16 1 0 -0.793688 0.697519 2.167733 17 8 0 -0.649623 -0.854413 -1.174187 18 16 0 -1.558057 0.123617 -0.385132 19 8 0 -1.824525 1.514840 -0.617174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486613 0.000000 3 C 2.500885 1.336968 0.000000 4 H 3.498422 2.135394 1.080633 0.000000 5 C 2.886563 2.510324 3.675767 4.044902 0.000000 6 C 2.494357 2.872518 4.183839 4.827522 1.365656 7 H 3.955634 3.447416 4.471946 4.645361 1.082410 8 H 3.438352 3.948542 5.247602 5.881416 2.148703 9 C 1.339912 2.488181 2.980955 4.061311 4.204532 10 H 2.132698 3.486323 4.060785 5.141064 4.850646 11 H 2.136912 2.776466 2.752660 3.782326 4.906766 12 H 2.791721 2.131621 1.082614 1.804798 4.587641 13 C 2.499280 1.500096 2.478644 2.751393 1.453776 14 H 3.488561 2.221520 2.700768 2.522031 2.196569 15 C 1.481792 2.494898 3.763810 4.628943 2.409961 16 H 2.188232 3.472782 4.659332 5.596864 3.383050 17 O 2.906015 2.419492 3.367103 3.703109 2.404319 18 S 2.706161 3.026744 4.101882 4.733325 3.106588 19 O 3.042593 3.628270 4.446907 5.182420 4.390982 6 7 8 9 10 6 C 0.000000 7 H 2.158444 0.000000 8 H 1.089039 2.533004 0.000000 9 C 3.678243 5.261892 4.486108 0.000000 10 H 4.053504 5.899828 4.666398 1.079868 0.000000 11 H 4.588249 5.934681 5.457261 1.079259 1.800529 12 H 4.888288 5.442694 5.922598 2.753122 3.781706 13 C 2.395451 2.202308 3.407796 3.765313 4.629654 14 H 3.379839 2.510746 4.310771 4.671083 5.605690 15 C 1.435890 3.418483 2.185549 2.471961 2.745819 16 H 2.172506 4.311038 2.479790 2.674029 2.494546 17 O 2.844165 3.116025 3.747456 4.062167 4.763236 18 S 2.807179 3.966206 3.536539 3.617824 4.005730 19 O 3.945239 5.329338 4.649834 3.437517 3.639634 11 12 13 14 15 11 H 0.000000 12 H 2.150666 0.000000 13 C 4.232050 3.484722 0.000000 14 H 4.973707 3.781374 1.097220 0.000000 15 C 3.474994 4.231973 2.699570 3.792835 0.000000 16 H 3.752398 4.960639 3.789831 4.881200 1.091567 17 O 4.623547 4.219398 1.667445 2.144744 2.771489 18 S 4.374452 4.691990 2.809531 3.586011 2.189119 19 O 4.064892 4.743849 3.899014 4.646969 2.894516 16 17 18 19 16 H 0.000000 17 O 3.687503 0.000000 18 S 2.725938 1.550614 0.000000 19 O 3.079991 2.702595 1.435392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038188 1.1261193 0.9486883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9136049315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346553701456E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 0.000662341 0.000880688 0.000026102 2 6 0.000045668 0.001662071 -0.000605076 3 6 0.001137553 -0.000968759 0.000571396 4 1 -0.000186529 -0.000000976 -0.000156903 5 6 -0.003523383 0.000122990 0.003427143 6 6 0.000006132 -0.003954999 -0.001030913 7 1 0.001922348 0.000243699 0.000374795 8 1 0.001531898 0.000606520 0.001032586 9 6 0.000610910 0.000149925 0.001142750 10 1 -0.000117373 0.000082313 -0.000053108 11 1 0.000259609 -0.000057369 0.000289509 12 1 0.000511115 -0.000302430 0.000341618 13 6 -0.026969664 0.011747688 -0.014416098 14 1 -0.000720399 0.000270859 -0.000254529 15 6 -0.015320112 0.003496177 -0.018729640 16 1 -0.000508503 -0.000076980 -0.000693883 17 8 0.029644548 -0.013934881 0.003953429 18 16 0.007298948 -0.000602446 0.025570183 19 8 0.003714893 0.000635910 -0.000789359 ------------------------------------------------------------------- Cartesian Forces: Max 0.029644548 RMS 0.007881919 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 = 0.000010609 at pt 28 Maximum DWI gradient std dev = 0.004914927 at pt 25 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52520 # 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 0.825827 0.807204 0.699532 2 6 0 1.466385 0.007498 -0.377253 3 6 0 2.458154 0.442860 -1.159957 4 1 0 2.898460 -0.143762 -1.953504 5 6 0 0.419907 -2.050380 0.617418 6 6 0 -0.165772 -1.304425 1.591712 7 1 0 0.483213 -3.130170 0.641936 8 1 0 -0.618640 -1.753320 2.473719 9 6 0 1.169185 2.071185 0.980150 10 1 0 0.690968 2.658167 1.750166 11 1 0 1.942877 2.612093 0.456752 12 1 0 2.902921 1.425009 -1.061279 13 6 0 0.810216 -1.327885 -0.596482 14 1 0 1.182926 -1.922106 -1.442571 15 6 0 -0.299054 0.119136 1.379694 16 1 0 -0.799562 0.696960 2.159983 17 8 0 -0.630762 -0.863332 -1.172095 18 16 0 -1.555677 0.123380 -0.376521 19 8 0 -1.821959 1.515204 -0.617753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486375 0.000000 3 C 2.500988 1.336329 0.000000 4 H 3.498392 2.135015 1.080607 0.000000 5 C 2.887438 2.513831 3.678282 4.048217 0.000000 6 C 2.497645 2.874352 4.184457 4.827548 1.359676 7 H 3.952672 3.442431 4.462483 4.635554 1.081922 8 H 3.433731 3.946625 5.243422 5.878859 2.147715 9 C 1.339511 2.487906 2.982104 4.062353 4.204794 10 H 2.132624 3.486148 4.061939 5.142082 4.850465 11 H 2.136438 2.776062 2.754057 3.783809 4.907535 12 H 2.792214 2.130931 1.082669 1.804752 4.589304 13 C 2.497700 1.503950 2.483696 2.757611 1.465569 14 H 3.487873 2.222301 2.701693 2.523216 2.200501 15 C 1.483717 2.493210 3.762555 4.626383 2.409309 16 H 2.187912 3.470942 4.658250 5.594905 3.378534 17 O 2.900919 2.405856 3.353758 3.685620 2.390679 18 S 2.701309 3.024283 4.102034 4.732608 3.100980 19 O 3.040933 3.625496 4.445591 5.178683 4.389191 6 7 8 9 10 6 C 0.000000 7 H 2.157916 0.000000 8 H 1.088363 2.542680 0.000000 9 C 3.681150 5.257285 4.478159 0.000000 10 H 4.057247 5.897134 4.658307 1.079891 0.000000 11 H 4.590604 5.927773 5.448519 1.079410 1.800644 12 H 4.889279 5.431905 5.916028 2.755143 3.783865 13 C 2.396100 2.211073 3.413028 3.764081 4.627050 14 H 3.377482 2.508821 4.314099 4.670775 5.604864 15 C 1.445421 3.422604 2.192058 2.475047 2.750286 16 H 2.174894 4.312413 2.476901 2.675158 2.497191 17 O 2.837147 3.109695 3.752890 4.059970 4.763144 18 S 2.800786 3.972394 3.538914 3.613776 3.999421 19 O 3.946518 5.336679 4.657084 3.436474 3.637061 11 12 13 14 15 11 H 0.000000 12 H 2.152967 0.000000 13 C 4.232688 3.489109 0.000000 14 H 4.974325 3.782453 1.099034 0.000000 15 C 3.477486 4.232765 2.688796 3.785249 0.000000 16 H 3.753625 4.961347 3.780144 4.875260 1.092356 17 O 4.621183 4.211378 1.619740 2.117457 2.754432 18 S 4.373548 4.694916 2.784242 3.580561 2.159493 19 O 4.065922 4.746509 3.874527 4.639478 2.873681 16 17 18 19 16 H 0.000000 17 O 3.683171 0.000000 18 S 2.708239 1.569077 0.000000 19 O 3.070934 2.717292 1.437454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053795 1.1304064 0.9507359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1576130052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832788723477E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552753 0.000977958 -0.000266336 2 6 -0.000124931 0.001693176 -0.000712110 3 6 0.001325769 -0.001176908 0.000723135 4 1 -0.000223114 -0.000010533 -0.000178065 5 6 -0.003139663 0.000290819 0.002827258 6 6 -0.000337845 -0.003235161 -0.000829121 7 1 0.002116604 0.000330235 0.000387743 8 1 0.001697584 0.000731710 0.001112877 9 6 0.000636316 0.000060190 0.001460379 10 1 -0.000153354 0.000096401 -0.000069773 11 1 0.000331587 -0.000098168 0.000381506 12 1 0.000599678 -0.000363569 0.000393297 13 6 -0.026758432 0.011540184 -0.014106318 14 1 -0.000655813 0.000283741 -0.000220238 15 6 -0.016587431 0.003345576 -0.020211754 16 1 -0.000676224 -0.000047298 -0.000875473 17 8 0.029244330 -0.013954812 0.002349815 18 16 0.007707804 -0.000894366 0.028899212 19 8 0.004444382 0.000430824 -0.001066034 ------------------------------------------------------------------- Cartesian Forces: Max 0.029244330 RMS 0.008129770 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004630261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 1.83021 # 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 0.826175 0.808069 0.699149 2 6 0 1.466201 0.008925 -0.377906 3 6 0 2.459346 0.441755 -1.159269 4 1 0 2.896090 -0.143981 -1.955409 5 6 0 0.417402 -2.049875 0.619709 6 6 0 -0.166071 -1.306881 1.590879 7 1 0 0.505178 -3.127398 0.646004 8 1 0 -0.601347 -1.745788 2.485761 9 6 0 1.169727 2.071168 0.981538 10 1 0 0.689217 2.659165 1.749388 11 1 0 1.946604 2.610843 0.461161 12 1 0 2.909405 1.421147 -1.057064 13 6 0 0.788294 -1.318416 -0.608071 14 1 0 1.176904 -1.919391 -1.444780 15 6 0 -0.313467 0.121935 1.362148 16 1 0 -0.807266 0.696755 2.150292 17 8 0 -0.612852 -0.871932 -1.171239 18 16 0 -1.553196 0.123019 -0.366883 19 8 0 -1.818881 1.515371 -0.618531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486039 0.000000 3 C 2.501031 1.335743 0.000000 4 H 3.498232 2.134591 1.080588 0.000000 5 C 2.888122 2.516718 3.680016 4.050624 0.000000 6 C 2.500549 2.876068 4.184956 4.827558 1.354862 7 H 3.948894 3.436346 4.451588 4.624347 1.081412 8 H 3.428117 3.943901 5.238266 5.875528 2.147665 9 C 1.339101 2.487737 2.983482 4.063603 4.204748 10 H 2.132678 3.486095 4.063318 5.143290 4.850269 11 H 2.135882 2.775752 2.755656 3.785550 4.907737 12 H 2.792847 2.130368 1.082686 1.804668 4.590167 13 C 2.496437 1.508100 2.488862 2.763588 1.476495 14 H 3.486902 2.222682 2.702070 2.523573 2.203630 15 C 1.486314 2.491540 3.761425 4.623650 2.408764 16 H 2.187770 3.468940 4.657143 5.592715 3.374385 17 O 2.896818 2.393271 3.341305 3.668448 2.378333 18 S 2.695761 3.021572 4.102434 4.731897 3.094849 19 O 3.038564 3.622022 4.443903 5.174131 4.386932 6 7 8 9 10 6 C 0.000000 7 H 2.158158 0.000000 8 H 1.087621 2.553027 0.000000 9 C 3.683323 5.251600 4.468618 0.000000 10 H 4.060315 5.893695 4.648808 1.079918 0.000000 11 H 4.592190 5.919399 5.437949 1.079619 1.800801 12 H 4.890019 5.419411 5.908169 2.757699 3.786568 13 C 2.397149 2.219296 3.418412 3.763194 4.624779 14 H 3.375496 2.506367 4.317576 4.670293 5.603903 15 C 1.454496 3.426545 2.198584 2.478757 2.755515 16 H 2.176840 4.313878 2.474058 2.676472 2.500248 17 O 2.831622 3.104753 3.759974 4.058802 4.763832 18 S 2.793128 3.978449 3.540627 3.609409 3.992375 19 O 3.946945 5.343744 4.664137 3.435245 3.633987 11 12 13 14 15 11 H 0.000000 12 H 2.155776 0.000000 13 C 4.233676 3.493696 0.000000 14 H 4.974743 3.782999 1.101032 0.000000 15 C 3.480568 4.234080 2.677732 3.777177 0.000000 16 H 3.755089 4.962411 3.770317 4.868850 1.093356 17 O 4.620093 4.204467 1.574712 2.091704 2.737782 18 S 4.373045 4.698542 2.760160 3.575857 2.127552 19 O 4.067513 4.749513 3.850691 4.631955 2.851495 16 17 18 19 16 H 0.000000 17 O 3.678470 0.000000 18 S 2.687333 1.587817 0.000000 19 O 3.059392 2.731155 1.439638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072180 1.1346125 0.9527743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4052599132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130921843681E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 0.000214584 0.001030290 -0.000651342 2 6 -0.000353039 0.001611983 -0.000806984 3 6 0.001480426 -0.001383163 0.000867761 4 1 -0.000245276 -0.000025583 -0.000186259 5 6 -0.002426245 0.000591629 0.002046504 6 6 -0.000639597 -0.002092957 -0.000739619 7 1 0.002159299 0.000421828 0.000386599 8 1 0.001751647 0.000837794 0.001086935 9 6 0.000622165 -0.000101857 0.001788763 10 1 -0.000189359 0.000100506 -0.000082569 11 1 0.000403632 -0.000148415 0.000485633 12 1 0.000664063 -0.000415801 0.000431090 13 6 -0.023466124 0.010069454 -0.012388455 14 1 -0.000518459 0.000262422 -0.000170688 15 6 -0.016814002 0.002940800 -0.020456060 16 1 -0.000833183 -0.000002980 -0.001030851 17 8 0.025478646 -0.012387765 -0.000008521 18 16 0.007574059 -0.001314998 0.030789045 19 8 0.005136765 0.000006814 -0.001360983 ------------------------------------------------------------------- Cartesian Forces: Max 0.030789045 RMS 0.007718524 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= -0.0008638048 Current lowest Hessian eigenvalue = 0.0001211352 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005027641 at pt 36 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 = 0.30491 NET REACTION COORDINATE UP TO THIS POINT = 2.13512 # 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 0.826137 0.809063 0.698323 2 6 0 1.465781 0.010378 -0.378708 3 6 0 2.460802 0.440344 -1.158377 4 1 0 2.893341 -0.144432 -1.957509 5 6 0 0.415450 -2.048978 0.621461 6 6 0 -0.166655 -1.308355 1.589972 7 1 0 0.529132 -3.123503 0.650505 8 1 0 -0.582324 -1.736477 2.498351 9 6 0 1.170295 2.070955 0.983391 10 1 0 0.686868 2.660256 1.748443 11 1 0 1.951555 2.608876 0.467248 12 1 0 2.917131 1.416382 -1.052091 13 6 0 0.768358 -1.309818 -0.618755 14 1 0 1.172116 -1.916816 -1.446582 15 6 0 -0.329168 0.124581 1.343047 16 1 0 -0.817368 0.697058 2.138067 17 8 0 -0.596695 -0.879856 -1.172147 18 16 0 -1.550612 0.122446 -0.355797 19 8 0 -1.814987 1.515194 -0.619607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485611 0.000000 3 C 2.501084 1.335223 0.000000 4 H 3.497989 2.134129 1.080586 0.000000 5 C 2.888420 2.518826 3.680763 4.051954 0.000000 6 C 2.502826 2.877431 4.185081 4.827310 1.351067 7 H 3.944055 3.428965 4.438965 4.611516 1.080911 8 H 3.421058 3.940014 5.231714 5.871077 2.148471 9 C 1.338686 2.487691 2.985209 4.065184 4.204121 10 H 2.132853 3.486162 4.065028 5.144791 4.849808 11 H 2.135249 2.775573 2.757629 3.787758 4.907036 12 H 2.793751 2.129955 1.082674 1.804574 4.589979 13 C 2.495535 1.512263 2.493718 2.768743 1.486283 14 H 3.485791 2.222762 2.701847 2.522896 2.206086 15 C 1.489602 2.489845 3.760421 4.620671 2.408216 16 H 2.187811 3.466765 4.656055 5.590278 3.370556 17 O 2.894056 2.382409 3.330377 3.652122 2.368188 18 S 2.689153 3.018561 4.103247 4.731323 3.087963 19 O 3.034979 3.617450 4.441616 5.168432 4.383883 6 7 8 9 10 6 C 0.000000 7 H 2.159046 0.000000 8 H 1.086840 2.563925 0.000000 9 C 3.684443 5.244454 4.456828 0.000000 10 H 4.062449 5.889160 4.637291 1.079945 0.000000 11 H 4.592605 5.909063 5.424759 1.079875 1.800981 12 H 4.890238 5.404806 5.898504 2.760994 3.790024 13 C 2.398485 2.226590 3.423848 3.762719 4.622960 14 H 3.373899 2.503457 4.321236 4.669807 5.602967 15 C 1.463109 3.430210 2.205074 2.483166 2.761580 16 H 2.178421 4.315390 2.471264 2.677998 2.503733 17 O 2.828047 3.102176 3.769160 4.059050 4.765477 18 S 2.783621 3.984239 3.541093 3.604642 3.984296 19 O 3.946096 5.350288 4.670598 3.433713 3.630166 11 12 13 14 15 11 H 0.000000 12 H 2.159344 0.000000 13 C 4.235035 3.498167 0.000000 14 H 4.975154 3.782976 1.103070 0.000000 15 C 3.484314 4.236023 2.666596 3.768712 0.000000 16 H 3.756810 4.963972 3.760605 4.862108 1.094589 17 O 4.620871 4.199298 1.534432 2.068645 2.721519 18 S 4.373203 4.703171 2.738274 3.572345 2.092367 19 O 4.069918 4.752867 3.828103 4.624432 2.827273 16 17 18 19 16 H 0.000000 17 O 3.673265 0.000000 18 S 2.662176 1.606547 0.000000 19 O 3.044562 2.743320 1.441956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094918 1.1387123 0.9548189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6549682857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173920258752E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.40D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335470 0.001042850 -0.001092728 2 6 -0.000561167 0.001438347 -0.000869637 3 6 0.001606141 -0.001560459 0.000992926 4 1 -0.000242293 -0.000046453 -0.000174569 5 6 -0.001480682 0.000984456 0.001310384 6 6 -0.000831303 -0.000734288 -0.000830519 7 1 0.002039919 0.000502171 0.000386073 8 1 0.001677606 0.000911730 0.000950768 9 6 0.000572200 -0.000336368 0.002111288 10 1 -0.000221408 0.000090547 -0.000087374 11 1 0.000466268 -0.000203824 0.000595126 12 1 0.000689855 -0.000449235 0.000444382 13 6 -0.017743641 0.007639043 -0.009701653 14 1 -0.000327987 0.000205271 -0.000114505 15 6 -0.015959185 0.002428969 -0.019434540 16 1 -0.000941952 0.000049997 -0.001120033 17 8 0.019095182 -0.009546723 -0.002763535 18 16 0.006724174 -0.001839873 0.031056163 19 8 0.005773745 -0.000576158 -0.001658017 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056163 RMS 0.006824634 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 = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005887863 at pt 36 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 = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 2.43979 # 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 0.825393 0.810244 0.696825 2 6 0 1.465088 0.011858 -0.379713 3 6 0 2.462665 0.438500 -1.157191 4 1 0 2.890353 -0.145300 -1.959680 5 6 0 0.414304 -2.047445 0.622756 6 6 0 -0.167495 -1.308510 1.588706 7 1 0 0.554989 -3.118203 0.655913 8 1 0 -0.561722 -1.724871 2.511063 9 6 0 1.170894 2.070398 0.985948 10 1 0 0.683681 2.661322 1.747371 11 1 0 1.958222 2.605842 0.475881 12 1 0 2.926348 1.410502 -1.046227 13 6 0 0.751841 -1.302631 -0.628171 14 1 0 1.169102 -1.914693 -1.447965 15 6 0 -0.346267 0.127157 1.322218 16 1 0 -0.830253 0.698097 2.122960 17 8 0 -0.583492 -0.886531 -1.175508 18 16 0 -1.548077 0.121514 -0.342880 19 8 0 -1.809853 1.514461 -0.621139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485114 0.000000 3 C 2.501245 1.334787 0.000000 4 H 3.497734 2.133629 1.080615 0.000000 5 C 2.888056 2.519885 3.680206 4.051907 0.000000 6 C 2.504076 2.878085 4.184464 4.826441 1.348175 7 H 3.937955 3.420246 4.424558 4.597108 1.080469 8 H 3.412090 3.934561 5.223330 5.865101 2.149973 9 C 1.338264 2.487804 2.987442 4.067257 4.202496 10 H 2.133124 3.486366 4.067211 5.146723 4.848692 11 H 2.134547 2.775604 2.760210 3.790727 4.904930 12 H 2.795094 2.129725 1.082637 1.804498 4.588384 13 C 2.495048 1.516025 2.497663 2.772285 1.494489 14 H 3.484758 2.222693 2.700995 2.520974 2.207991 15 C 1.493490 2.488147 3.759589 4.617445 2.407615 16 H 2.188059 3.464518 4.655114 5.587680 3.367125 17 O 2.893032 2.374252 3.321915 3.637574 2.361583 18 S 2.681175 3.015385 4.104831 4.731268 3.080224 19 O 3.029434 3.611280 4.438407 5.161243 4.379649 6 7 8 9 10 6 C 0.000000 7 H 2.160341 0.000000 8 H 1.086054 2.574878 0.000000 9 C 3.683969 5.235441 4.442072 0.000000 10 H 4.063157 5.883090 4.623088 1.079969 0.000000 11 H 4.591210 5.896284 5.408064 1.080163 1.801172 12 H 4.889557 5.387931 5.886553 2.765288 3.794509 13 C 2.399949 2.232471 3.429070 3.762753 4.621771 14 H 3.372731 2.500374 4.325006 4.669570 5.602296 15 C 1.471093 3.433451 2.211285 2.488181 2.768310 16 H 2.179712 4.316858 2.468503 2.679663 2.507452 17 O 2.827012 3.103321 3.780753 4.061181 4.768251 18 S 2.771642 3.989516 3.539353 3.599547 3.974987 19 O 3.943338 5.355829 4.675659 3.431712 3.625305 11 12 13 14 15 11 H 0.000000 12 H 2.164006 0.000000 13 C 4.236797 3.502048 0.000000 14 H 4.975855 3.782357 1.104893 0.000000 15 C 3.488673 4.238693 2.655965 3.760240 0.000000 16 H 3.758716 4.966217 3.751620 4.855470 1.096084 17 O 4.624291 4.196671 1.501942 2.050106 2.706008 18 S 4.374516 4.709211 2.720147 3.570772 2.053516 19 O 4.073444 4.756375 3.807667 4.617023 2.800594 16 17 18 19 16 H 0.000000 17 O 3.667673 0.000000 18 S 2.632125 1.624762 0.000000 19 O 3.025912 2.752462 1.444387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123649 1.1425817 0.9568670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8996585272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210138395341E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=3.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 -0.001000771 0.001028213 -0.001543417 2 6 -0.000679476 0.001188056 -0.000897583 3 6 0.001707060 -0.001671516 0.001089314 4 1 -0.000203063 -0.000072899 -0.000135966 5 6 -0.000423997 0.001402975 0.000757599 6 6 -0.000870410 0.000611110 -0.001079651 7 1 0.001768544 0.000550675 0.000392868 8 1 0.001466643 0.000932464 0.000719080 9 6 0.000493656 -0.000622260 0.002401334 10 1 -0.000242597 0.000063627 -0.000078712 11 1 0.000504594 -0.000256905 0.000696154 12 1 0.000663355 -0.000452189 0.000422696 13 6 -0.011217734 0.004896379 -0.006803751 14 1 -0.000134654 0.000127481 -0.000064555 15 6 -0.014001596 0.001964483 -0.017096794 16 1 -0.000955818 0.000103617 -0.001095090 17 8 0.011821813 -0.006122585 -0.005191292 18 16 0.004998662 -0.002457059 0.029452487 19 8 0.006305787 -0.001213668 -0.001944721 ------------------------------------------------------------------- Cartesian Forces: Max 0.029452487 RMS 0.005731518 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 = 0.000006612 at pt 33 Maximum DWI gradient std dev = 0.006681495 at pt 36 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 = 0.30428 NET REACTION COORDINATE UP TO THIS POINT = 2.74407 # 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 0.823578 0.811675 0.694366 2 6 0 1.464129 0.013306 -0.380992 3 6 0 2.465106 0.436114 -1.155606 4 1 0 2.887647 -0.146870 -1.961498 5 6 0 0.414353 -2.044983 0.623680 6 6 0 -0.168491 -1.306936 1.586766 7 1 0 0.581723 -3.111357 0.662712 8 1 0 -0.540733 -1.710875 2.522799 9 6 0 1.171516 2.069303 0.989490 10 1 0 0.679493 2.662078 1.746401 11 1 0 1.966962 2.601409 0.487966 12 1 0 2.936937 1.403522 -1.039596 13 6 0 0.739880 -1.297310 -0.636106 14 1 0 1.168121 -1.913331 -1.449027 15 6 0 -0.364090 0.129820 1.300488 16 1 0 -0.845363 0.700131 2.105686 17 8 0 -0.574302 -0.891286 -1.181704 18 16 0 -1.546065 0.120002 -0.328192 19 8 0 -1.803004 1.512916 -0.623343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484620 0.000000 3 C 2.501611 1.334446 0.000000 4 H 3.497543 2.133087 1.080682 0.000000 5 C 2.886686 2.519514 3.677946 4.050082 0.000000 6 C 2.503814 2.877595 4.182661 4.824511 1.346089 7 H 3.930608 3.410495 4.408850 4.581697 1.080134 8 H 3.401142 3.927375 5.212992 5.857373 2.151853 9 C 1.337829 2.488165 2.990337 4.069995 4.199340 10 H 2.133432 3.486754 4.070009 5.149238 4.846362 11 H 2.133794 2.776006 2.763689 3.794809 4.900814 12 H 2.796997 2.129700 1.082572 1.804452 4.584987 13 C 2.494991 1.518991 2.500209 2.773640 1.500681 14 H 3.484035 2.222667 2.699659 2.517893 2.209437 15 C 1.497619 2.486631 3.759063 4.614206 2.407033 16 H 2.188522 3.462521 4.654561 5.585227 3.364354 17 O 2.893749 2.369520 3.316726 3.625925 2.359633 18 S 2.671936 3.012547 4.107801 4.732516 3.071882 19 O 3.021097 3.603016 4.433911 5.152452 4.373830 6 7 8 9 10 6 C 0.000000 7 H 2.161628 0.000000 8 H 1.085307 2.584798 0.000000 9 C 3.681214 5.224354 4.424091 0.000000 10 H 4.061727 5.875074 4.605916 1.079993 0.000000 11 H 4.587230 5.880912 5.387474 1.080462 1.801366 12 H 4.887539 5.369266 5.872335 2.770769 3.800236 13 C 2.401330 2.236673 3.433611 3.763370 4.621335 14 H 3.371985 2.497713 4.328576 4.669877 5.602132 15 C 1.477999 3.436066 2.216620 2.493271 2.774930 16 H 2.180768 4.318123 2.465711 2.681106 2.510679 17 O 2.828758 3.109177 3.794232 4.065347 4.772022 18 S 2.756977 3.993877 3.534254 3.594621 3.964743 19 O 3.937992 5.359549 4.678074 3.429077 3.619261 11 12 13 14 15 11 H 0.000000 12 H 2.170076 0.000000 13 C 4.239019 3.504905 0.000000 14 H 4.977245 3.781251 1.106216 0.000000 15 C 3.493243 4.242061 2.646855 3.752594 0.000000 16 H 3.760459 4.969241 3.744354 4.849772 1.097827 17 O 4.630846 4.197039 1.479733 2.037665 2.692233 18 S 4.377767 4.717078 2.707237 3.571767 2.012401 19 O 4.078293 4.759441 3.789960 4.609610 2.772103 16 17 18 19 16 H 0.000000 17 O 3.662378 0.000000 18 S 2.598325 1.641800 0.000000 19 O 3.004214 2.757111 1.446838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159215 1.1459743 0.9589125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1294081375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000473 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239300697303E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=1.31D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001565685 0.001000988 -0.001919720 2 6 -0.000692702 0.000897631 -0.000920475 3 6 0.001777730 -0.001691071 0.001154317 4 1 -0.000123924 -0.000102852 -0.000070055 5 6 0.000539024 0.001777576 0.000403964 6 6 -0.000738969 0.001671255 -0.001346564 7 1 0.001401688 0.000550683 0.000391973 8 1 0.001144210 0.000873098 0.000447066 9 6 0.000410313 -0.000894702 0.002612808 10 1 -0.000242264 0.000020645 -0.000050397 11 1 0.000499106 -0.000293881 0.000764347 12 1 0.000583684 -0.000418093 0.000367412 13 6 -0.006036590 0.002694410 -0.004551717 14 1 -0.000010481 0.000059537 -0.000040427 15 6 -0.011097496 0.001668446 -0.013554397 16 1 -0.000837882 0.000147853 -0.000925726 17 8 0.005908675 -0.003047121 -0.006406475 18 16 0.002445599 -0.003139001 0.025864848 19 8 0.006635962 -0.001775401 -0.002220780 ------------------------------------------------------------------- Cartesian Forces: Max 0.025864848 RMS 0.004659249 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 = 0.000004265 at pt 33 Maximum DWI gradient std dev = 0.006762087 at pt 36 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 = 0.30407 NET REACTION COORDINATE UP TO THIS POINT = 3.04814 # 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 0.820524 0.813424 0.690706 2 6 0 1.462917 0.014664 -0.382696 3 6 0 2.468327 0.433101 -1.153493 4 1 0 2.886204 -0.149513 -1.962207 5 6 0 0.415895 -2.041280 0.624279 6 6 0 -0.169410 -1.303414 1.584006 7 1 0 0.607919 -3.102964 0.670966 8 1 0 -0.521232 -1.695214 2.532257 9 6 0 1.172185 2.067506 0.994299 10 1 0 0.674425 2.662033 1.746104 11 1 0 1.977718 2.595511 0.504081 12 1 0 2.948442 1.395701 -1.032470 13 6 0 0.731905 -1.293624 -0.643017 14 1 0 1.168383 -1.912692 -1.450256 15 6 0 -0.381165 0.132857 1.279794 16 1 0 -0.860719 0.703373 2.088436 17 8 0 -0.568982 -0.893792 -1.190261 18 16 0 -1.545381 0.117603 -0.312396 19 8 0 -1.794003 1.510305 -0.626550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484210 0.000000 3 C 2.502193 1.334191 0.000000 4 H 3.497460 2.132499 1.080776 0.000000 5 C 2.884002 2.517371 3.673623 4.046123 0.000000 6 C 2.501791 2.875715 4.179359 4.821192 1.344658 7 H 3.922204 3.400122 4.392439 4.565858 1.079919 8 H 3.388935 3.918862 5.201148 5.848078 2.153683 9 C 1.337369 2.488936 2.994040 4.073569 4.194164 10 H 2.133674 3.487417 4.073560 5.152507 4.842157 11 H 2.133017 2.777079 2.768441 3.800405 4.894239 12 H 2.799360 2.129849 1.082477 1.804430 4.579459 13 C 2.495259 1.521105 2.501464 2.773131 1.504955 14 H 3.483738 2.222866 2.698271 2.514320 2.210535 15 C 1.501417 2.485655 3.759074 4.611508 2.406632 16 H 2.189142 3.461229 4.654643 5.583418 3.362532 17 O 2.895402 2.367714 3.314701 3.617756 2.362047 18 S 2.662309 3.010879 4.113008 4.736261 3.063452 19 O 3.009412 3.592205 4.427809 5.142306 4.366002 6 7 8 9 10 6 C 0.000000 7 H 2.162466 0.000000 8 H 1.084650 2.592517 0.000000 9 C 3.675695 5.211209 4.403526 0.000000 10 H 4.057475 5.864771 4.586200 1.080018 0.000000 11 H 4.580177 5.863175 5.363635 1.080735 1.801561 12 H 4.883868 5.349554 5.856592 2.777446 3.807260 13 C 2.402519 2.239562 3.437149 3.764551 4.621517 14 H 3.371595 2.496086 4.331570 4.670957 5.602573 15 C 1.483328 3.437950 2.220389 2.497453 2.780008 16 H 2.181641 4.319065 2.462814 2.681547 2.512012 17 O 2.832668 3.119247 3.808110 4.071026 4.776211 18 S 2.740242 3.996968 3.525229 3.590924 3.954628 19 O 3.929743 5.360506 4.676896 3.425769 3.612354 11 12 13 14 15 11 H 0.000000 12 H 2.177806 0.000000 13 C 4.241846 3.506733 0.000000 14 H 4.979795 3.780029 1.106975 0.000000 15 C 3.497246 4.245895 2.640261 3.746804 0.000000 16 H 3.761263 4.972835 3.739691 4.845967 1.099711 17 O 4.640228 4.199875 1.466850 2.030811 2.681503 18 S 4.383935 4.727207 2.699426 3.575100 1.972485 19 O 4.084346 4.761165 3.773924 4.601210 2.743651 16 17 18 19 16 H 0.000000 17 O 3.658676 0.000000 18 S 2.564348 1.657384 0.000000 19 O 2.982165 2.756471 1.449181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201016 1.1486144 0.9609959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3412649123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000498 0.000110 0.000226 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262074649356E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-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 -0.001780713 0.000967301 -0.002098040 2 6 -0.000654509 0.000653636 -0.000977250 3 6 0.001806867 -0.001626871 0.001190202 4 1 -0.000018512 -0.000131561 0.000010500 5 6 0.001171958 0.002044325 0.000151773 6 6 -0.000447705 0.002222027 -0.001412892 7 1 0.001027054 0.000508430 0.000350710 8 1 0.000787472 0.000722682 0.000213806 9 6 0.000370009 -0.001057573 0.002688529 10 1 -0.000209483 -0.000031744 0.000001386 11 1 0.000436206 -0.000297031 0.000770508 12 1 0.000473301 -0.000355508 0.000298644 13 6 -0.003158974 0.001473610 -0.003237492 14 1 0.000011430 0.000025126 -0.000053098 15 6 -0.007716556 0.001535584 -0.009309497 16 1 -0.000603095 0.000173277 -0.000644535 17 8 0.002363827 -0.000882443 -0.006109931 18 16 -0.000496291 -0.003764486 0.020669147 19 8 0.006637712 -0.002178781 -0.002502471 ------------------------------------------------------------------- Cartesian Forces: Max 0.020669147 RMS 0.003640059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002930 at pt 28 Maximum DWI gradient std dev = 0.007045394 at pt 36 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 = 0.30412 NET REACTION COORDINATE UP TO THIS POINT = 3.35226 # 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 0.816464 0.815593 0.685783 2 6 0 1.461370 0.016050 -0.385131 3 6 0 2.472655 0.429330 -1.150646 4 1 0 2.887315 -0.153702 -1.960842 5 6 0 0.418942 -2.035969 0.624423 6 6 0 -0.169821 -1.298073 1.580674 7 1 0 0.632763 -3.092939 0.679887 8 1 0 -0.504452 -1.679383 2.538787 9 6 0 1.173075 2.064967 1.000695 10 1 0 0.669110 2.660497 1.747596 11 1 0 1.989930 2.588588 0.524263 12 1 0 2.960628 1.387227 -1.024840 13 6 0 0.726008 -1.290613 -0.649837 14 1 0 1.168153 -1.912207 -1.452564 15 6 0 -0.395867 0.136613 1.262438 16 1 0 -0.873593 0.707974 2.074023 17 8 0 -0.566608 -0.894079 -1.200089 18 16 0 -1.547013 0.113934 -0.296435 19 8 0 -1.782416 1.506305 -0.631363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483924 0.000000 3 C 2.502926 1.333983 0.000000 4 H 3.497511 2.131901 1.080874 0.000000 5 C 2.879791 2.513292 3.666921 4.039727 0.000000 6 C 2.498234 2.872645 4.174531 4.816431 1.343707 7 H 3.912851 3.389198 4.375206 4.549238 1.079806 8 H 3.376884 3.910018 5.188618 5.837675 2.155133 9 C 1.336890 2.490319 2.998747 4.078212 4.186643 10 H 2.133736 3.488452 4.078074 5.156808 4.835379 11 H 2.132281 2.779267 2.775021 3.808045 4.885137 12 H 2.801862 2.130054 1.082364 1.804422 4.571489 13 C 2.495630 1.522562 2.501957 2.771741 1.507841 14 H 3.483835 2.223412 2.697345 2.511215 2.211450 15 C 1.504424 2.485628 3.759930 4.610109 2.406468 16 H 2.189769 3.460961 4.655482 5.582747 3.361728 17 O 2.896961 2.367527 3.315264 3.613377 2.367291 18 S 2.653885 3.011281 4.121514 4.743959 3.055330 19 O 2.994351 3.578217 4.419859 5.131231 4.355534 6 7 8 9 10 6 C 0.000000 7 H 2.162662 0.000000 8 H 1.084138 2.597482 0.000000 9 C 3.667395 5.196042 4.381778 0.000000 10 H 4.049931 5.851782 4.564842 1.080045 0.000000 11 H 4.570193 5.843447 5.338148 1.080934 1.801743 12 H 4.878447 5.328877 5.840403 2.785223 3.815583 13 C 2.403694 2.241705 3.439840 3.766171 4.621925 14 H 3.371627 2.495620 4.333901 4.672945 5.603542 15 C 1.486840 3.439106 2.222318 2.499727 2.782003 16 H 2.182410 4.319684 2.460029 2.679984 2.509747 17 O 2.837833 3.131739 3.820963 4.077487 4.780256 18 S 2.722859 3.998583 3.513033 3.589980 3.946422 19 O 3.918942 5.357752 4.672435 3.422082 3.605771 11 12 13 14 15 11 H 0.000000 12 H 2.187520 0.000000 13 C 4.245493 3.507845 0.000000 14 H 4.984006 3.779176 1.107358 0.000000 15 C 3.499873 4.249909 2.636735 3.743669 0.000000 16 H 3.760084 4.976504 3.737980 4.844677 1.101521 17 O 4.651693 4.204338 1.459752 2.027246 2.674979 18 S 4.394021 4.740324 2.695231 3.579666 1.937972 19 O 4.091137 4.760826 3.757031 4.589820 2.717546 16 17 18 19 16 H 0.000000 17 O 3.657953 0.000000 18 S 2.534847 1.671488 0.000000 19 O 2.963512 2.750177 1.451305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247438 1.1502012 0.9631737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5368069002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000524 0.000096 0.000306 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279194713316E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.07D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001555990 0.000923628 -0.001960678 2 6 -0.000612697 0.000556443 -0.001058376 3 6 0.001789543 -0.001493421 0.001195781 4 1 0.000083825 -0.000151582 0.000084686 5 6 0.001358712 0.002131388 -0.000097959 6 6 -0.000027387 0.002203632 -0.001146884 7 1 0.000699919 0.000440905 0.000252724 8 1 0.000489194 0.000507718 0.000068796 9 6 0.000420753 -0.001045844 0.002582614 10 1 -0.000139400 -0.000081754 0.000073717 11 1 0.000322142 -0.000255943 0.000693163 12 1 0.000366026 -0.000284825 0.000239405 13 6 -0.001936687 0.001051721 -0.002501589 14 1 -0.000033002 0.000026955 -0.000086902 15 6 -0.004532260 0.001417919 -0.005229333 16 1 -0.000330477 0.000172160 -0.000346679 17 8 0.000490759 0.000386989 -0.004764354 18 16 -0.003039841 -0.004087714 0.014794433 19 8 0.006186868 -0.002418376 -0.002792564 ------------------------------------------------------------------- Cartesian Forces: Max 0.014794433 RMS 0.002713381 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 = 0.000001962 at pt 33 Maximum DWI gradient std dev = 0.008024947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30381 NET REACTION COORDINATE UP TO THIS POINT = 3.65606 # 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 0.812123 0.818273 0.680065 2 6 0 1.459336 0.017912 -0.388623 3 6 0 2.478484 0.424741 -1.146818 4 1 0 2.892149 -0.159816 -1.956525 5 6 0 0.423076 -2.028912 0.623733 6 6 0 -0.168969 -1.291558 1.577557 7 1 0 0.655238 -3.081483 0.687444 8 1 0 -0.490271 -1.665606 2.542684 9 6 0 1.174617 2.061894 1.008827 10 1 0 0.665190 2.656763 1.752587 11 1 0 2.002239 2.581838 0.547035 12 1 0 2.973724 1.378148 -1.016329 13 6 0 0.720528 -1.287098 -0.657127 14 1 0 1.165678 -1.910797 -1.456857 15 6 0 -0.406731 0.141084 1.250449 16 1 0 -0.881657 0.713685 2.064735 17 8 0 -0.566906 -0.892333 -1.209678 18 16 0 -1.551674 0.108806 -0.281562 19 8 0 -1.768330 1.500554 -0.638670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483765 0.000000 3 C 2.503823 1.333804 0.000000 4 H 3.497825 2.131398 1.080949 0.000000 5 C 2.874194 2.507626 3.657864 4.030828 0.000000 6 C 2.493876 2.869138 4.168562 4.810511 1.343126 7 H 3.902917 3.377979 4.356874 4.531058 1.079752 8 H 3.366783 3.902276 5.176435 5.826753 2.156053 9 C 1.336443 2.492347 3.004521 4.084020 4.177057 10 H 2.133527 3.489840 4.083688 5.162361 4.825814 11 H 2.131721 2.782789 2.783705 3.817907 4.874285 12 H 2.804235 2.130171 1.082255 1.804427 4.561104 13 C 2.495808 1.523477 2.502119 2.770403 1.509758 14 H 3.484144 2.224248 2.697095 2.509244 2.212299 15 C 1.506494 2.486751 3.761890 4.610621 2.406290 16 H 2.190236 3.461692 4.657049 5.583470 3.361644 17 O 2.898106 2.368192 3.318589 3.613782 2.373451 18 S 2.648699 3.014283 4.134085 4.756598 3.047792 19 O 2.977131 3.560699 4.410331 5.119925 4.342010 6 7 8 9 10 6 C 0.000000 7 H 2.162279 0.000000 8 H 1.083797 2.599771 0.000000 9 C 3.657092 5.179515 4.361058 0.000000 10 H 4.039270 5.836274 4.543371 1.080076 0.000000 11 H 4.558434 5.823000 5.313756 1.080995 1.801851 12 H 4.871560 5.307215 5.824969 2.793841 3.825059 13 C 2.405211 2.243202 3.442106 3.767937 4.622102 14 H 3.372300 2.495813 4.335736 4.675677 5.604786 15 C 1.488622 3.439432 2.222831 2.499711 2.780252 16 H 2.183178 4.319986 2.458179 2.675980 2.503143 17 O 2.843662 3.144055 3.831976 4.084375 4.784261 18 S 2.707253 3.998422 3.500211 3.593372 3.942631 19 O 3.907110 5.350451 4.666799 3.419106 3.602354 11 12 13 14 15 11 H 0.000000 12 H 2.199263 0.000000 13 C 4.249877 3.508483 0.000000 14 H 4.989908 3.778922 1.107577 0.000000 15 C 3.500743 4.253949 2.636145 3.743286 0.000000 16 H 3.756362 4.979801 3.738805 4.845730 1.102945 17 O 4.664376 4.210526 1.455554 2.024898 2.673168 18 S 4.408260 4.757136 2.693047 3.583869 1.912850 19 O 4.097836 4.758643 3.737079 4.573309 2.696457 16 17 18 19 16 H 0.000000 17 O 3.660620 0.000000 18 S 2.513943 1.683284 0.000000 19 O 2.951906 2.737769 1.453075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295444 1.1503468 0.9653631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7069147410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000010 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291716777273E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-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 -0.001060552 0.000865336 -0.001505203 2 6 -0.000557523 0.000630238 -0.001085911 3 6 0.001707768 -0.001293829 0.001177647 4 1 0.000146757 -0.000153743 0.000132629 5 6 0.001175982 0.001969898 -0.000348089 6 6 0.000440006 0.001765756 -0.000665560 7 1 0.000440487 0.000347928 0.000123233 8 1 0.000309770 0.000295100 0.000016422 9 6 0.000552844 -0.000882121 0.002298532 10 1 -0.000044936 -0.000112682 0.000148822 11 1 0.000199535 -0.000180895 0.000537798 12 1 0.000288273 -0.000225905 0.000201131 13 6 -0.001456998 0.001043030 -0.001958899 14 1 -0.000083047 0.000052606 -0.000113619 15 6 -0.002215565 0.001172302 -0.002289764 16 1 -0.000123048 0.000139760 -0.000135230 17 8 -0.000637684 0.000907267 -0.003079672 18 16 -0.004319983 -0.003841687 0.009577008 19 8 0.005237913 -0.002498361 -0.003031276 ------------------------------------------------------------------- Cartesian Forces: Max 0.009577008 RMS 0.001991338 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 = 0.000000994 at pt 33 Maximum DWI gradient std dev = 0.008712119 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30332 NET REACTION COORDINATE UP TO THIS POINT = 3.95938 # 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 0.808402 0.821452 0.674700 2 6 0 1.456762 0.020865 -0.393068 3 6 0 2.485857 0.419612 -1.141836 4 1 0 2.900508 -0.167542 -1.949220 5 6 0 0.427484 -2.020790 0.621787 6 6 0 -0.166035 -1.285037 1.575499 7 1 0 0.673797 -3.069752 0.691136 8 1 0 -0.476833 -1.655530 2.545208 9 6 0 1.177346 2.058769 1.018300 10 1 0 0.664988 2.650872 1.762303 11 1 0 2.013038 2.576612 0.569035 12 1 0 2.988255 1.368476 -1.006376 13 6 0 0.714640 -1.282201 -0.664739 14 1 0 1.160354 -1.907246 -1.463346 15 6 0 -0.413402 0.145626 1.243997 16 1 0 -0.884867 0.719384 2.060631 17 8 0 -0.570288 -0.889368 -1.217353 18 16 0 -1.558823 0.102768 -0.268868 19 8 0 -1.753190 1.493026 -0.649108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483725 0.000000 3 C 2.505021 1.333675 0.000000 4 H 3.498567 2.131082 1.080997 0.000000 5 C 2.868141 2.501539 3.647305 4.020007 0.000000 6 C 2.489630 2.866026 4.162003 4.803761 1.342819 7 H 3.893565 3.367558 4.338088 4.511380 1.079722 8 H 3.359474 3.896480 5.165079 5.815533 2.156560 9 C 1.336089 2.494611 3.010850 4.090467 4.166811 10 H 2.133126 3.491342 4.090001 5.168792 4.814728 11 H 2.131409 2.786921 2.793436 3.828785 4.863422 12 H 2.806601 2.130181 1.082171 1.804440 4.549240 13 C 2.495645 1.523986 2.502199 2.769544 1.511000 14 H 3.484380 2.225077 2.697147 2.508143 2.213091 15 C 1.507861 2.488586 3.764700 4.612668 2.405741 16 H 2.190521 3.462917 4.659124 5.585213 3.361709 17 O 2.899579 2.370001 3.325531 3.619819 2.378676 18 S 2.647750 3.019252 4.149927 4.773078 3.041082 19 O 2.960614 3.540707 4.400513 5.109273 4.326362 6 7 8 9 10 6 C 0.000000 7 H 2.161625 0.000000 8 H 1.083604 2.600299 0.000000 9 C 3.646392 5.163557 4.343244 0.000000 10 H 4.027018 5.820053 4.523472 1.080110 0.000000 11 H 4.546830 5.804301 5.292990 1.080917 1.801844 12 H 4.863820 5.285464 5.810782 2.802714 3.835061 13 C 2.407127 2.243970 3.444233 3.769456 4.621912 14 H 3.373578 2.495987 4.337309 4.678475 5.605947 15 C 1.489254 3.438940 2.222911 2.498306 2.776297 16 H 2.183982 4.320012 2.457951 2.670792 2.494333 17 O 2.849560 3.153434 3.840911 4.091929 4.789317 18 S 2.695839 3.996383 3.490177 3.601300 3.945102 19 O 3.896866 5.339050 4.663276 3.418824 3.605981 11 12 13 14 15 11 H 0.000000 12 H 2.211914 0.000000 13 C 4.254231 3.508864 0.000000 14 H 4.996262 3.778942 1.107752 0.000000 15 C 3.500411 4.258029 2.637128 3.744422 0.000000 16 H 3.751268 4.982863 3.740643 4.847735 1.103797 17 O 4.677369 4.219668 1.452838 2.022798 2.674709 18 S 4.424950 4.777222 2.691372 3.586203 1.898049 19 O 4.103962 4.756517 3.713800 4.551216 2.682232 16 17 18 19 16 H 0.000000 17 O 3.664999 0.000000 18 S 2.502199 1.691495 0.000000 19 O 2.948761 2.719919 1.454365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341342 1.1489435 0.9673045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8369337904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000610 0.000034 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301007458842E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602346 0.000788189 -0.000939101 2 6 -0.000477361 0.000751720 -0.000990685 3 6 0.001521668 -0.001051145 0.001158872 4 1 0.000153431 -0.000134483 0.000148089 5 6 0.000865588 0.001594752 -0.000533788 6 6 0.000801031 0.001222170 -0.000272996 7 1 0.000262918 0.000240283 0.000014796 8 1 0.000239588 0.000153484 0.000011665 9 6 0.000679145 -0.000666847 0.001925207 10 1 0.000039631 -0.000116146 0.000192542 11 1 0.000123565 -0.000105499 0.000362053 12 1 0.000239074 -0.000187805 0.000183176 13 6 -0.001218098 0.001100146 -0.001508406 14 1 -0.000103945 0.000080996 -0.000120067 15 6 -0.000958503 0.000833822 -0.000813470 16 1 -0.000024650 0.000089981 -0.000035868 17 8 -0.001335631 0.000825746 -0.001657513 18 16 -0.004171751 -0.003025701 0.005988171 19 8 0.003966645 -0.002393662 -0.003112679 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988171 RMS 0.001483712 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008802707 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30353 NET REACTION COORDINATE UP TO THIS POINT = 4.26291 # 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 0.805642 0.825065 0.670613 2 6 0 1.453676 0.025086 -0.397876 3 6 0 2.494255 0.414393 -1.135539 4 1 0 2.910699 -0.175860 -1.939776 5 6 0 0.431688 -2.012744 0.618455 6 6 0 -0.160777 -1.279335 1.574421 7 1 0 0.688282 -3.059066 0.690167 8 1 0 -0.461840 -1.648684 2.547505 9 6 0 1.181539 2.055955 1.028497 10 1 0 0.669547 2.643825 1.776141 11 1 0 2.022251 2.573002 0.588022 12 1 0 3.004483 1.358153 -0.994253 13 6 0 0.708177 -1.275882 -0.672415 14 1 0 1.153027 -1.901085 -1.471612 15 6 0 -0.416978 0.149616 1.241129 16 1 0 -0.885271 0.723825 2.059814 17 8 0 -0.576788 -0.886662 -1.222323 18 16 0 -1.566912 0.096924 -0.258310 19 8 0 -1.739051 1.484174 -0.662664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483774 0.000000 3 C 2.506441 1.333608 0.000000 4 H 3.499606 2.130903 1.081028 0.000000 5 C 2.862817 2.496025 3.636161 4.008015 0.000000 6 C 2.485826 2.863202 4.154731 4.795957 1.342674 7 H 3.885953 3.358818 4.319682 4.490948 1.079710 8 H 3.353904 3.891784 5.153600 5.803354 2.156888 9 C 1.335840 2.496603 3.016786 4.096539 4.157490 10 H 2.132745 3.492707 4.096072 5.175077 4.804211 11 H 2.131253 2.790546 2.802328 3.838664 4.853852 12 H 2.809068 2.130196 1.082117 1.804440 4.536854 13 C 2.495437 1.524355 2.502316 2.768999 1.511872 14 H 3.484494 2.225631 2.696901 2.506989 2.213861 15 C 1.508814 2.490220 3.767484 4.614924 2.404944 16 H 2.190735 3.463980 4.661247 5.587087 3.361652 17 O 2.902470 2.373559 3.336403 3.630778 2.381921 18 S 2.649925 3.024664 4.166940 4.790693 3.035427 19 O 2.947460 3.520307 4.391916 5.099696 4.310662 6 7 8 9 10 6 C 0.000000 7 H 2.161076 0.000000 8 H 1.083490 2.600320 0.000000 9 C 3.636482 5.149875 4.328098 0.000000 10 H 4.015135 5.805399 4.505626 1.080138 0.000000 11 H 4.536418 5.788790 5.275690 1.080810 1.801791 12 H 4.855234 5.264397 5.796595 2.810973 3.844471 13 C 2.409017 2.244275 3.446129 3.770718 4.621799 14 H 3.375051 2.496036 4.338756 4.680761 5.606947 15 C 1.489504 3.438139 2.223176 2.496918 2.772697 16 H 2.184753 4.319984 2.458848 2.666438 2.486831 17 O 2.854651 3.158696 3.847791 4.100842 4.796715 18 S 2.688904 3.993217 3.484384 3.612154 3.953156 19 O 3.890048 5.325705 4.663824 3.422982 3.618550 11 12 13 14 15 11 H 0.000000 12 H 2.223563 0.000000 13 C 4.257863 3.509236 0.000000 14 H 5.001509 3.778676 1.107919 0.000000 15 C 3.499883 4.261911 2.638119 3.745565 0.000000 16 H 3.746907 4.985969 3.742056 4.849307 1.104201 17 O 4.690589 4.232814 1.450872 2.020757 2.677314 18 S 4.441771 4.798954 2.689259 3.586392 1.890355 19 O 4.110615 4.756779 3.688758 4.525317 2.674575 16 17 18 19 16 H 0.000000 17 O 3.668959 0.000000 18 S 2.496265 1.696204 0.000000 19 O 2.952788 2.699063 1.455196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383554 1.1463940 0.9687666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9242005485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000090 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308112135067E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313689 0.000693234 -0.000490876 2 6 -0.000392309 0.000773734 -0.000805002 3 6 0.001233269 -0.000807964 0.001136438 4 1 0.000126483 -0.000102592 0.000140071 5 6 0.000632799 0.001164029 -0.000612422 6 6 0.000958576 0.000791406 -0.000118325 7 1 0.000160688 0.000152918 -0.000043884 8 1 0.000213388 0.000084155 0.000007367 9 6 0.000733283 -0.000483262 0.001557878 10 1 0.000089556 -0.000103081 0.000187799 11 1 0.000092583 -0.000058888 0.000231506 12 1 0.000194430 -0.000164393 0.000175214 13 6 -0.001019230 0.001032451 -0.001166848 14 1 -0.000098247 0.000094724 -0.000111979 15 6 -0.000384503 0.000545900 -0.000255083 16 1 0.000005650 0.000047237 0.000001029 17 8 -0.001612956 0.000432261 -0.000726773 18 16 -0.003306868 -0.001978878 0.003866187 19 8 0.002687097 -0.002112990 -0.002972298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866187 RMS 0.001112801 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009948516 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 = 0.30404 NET REACTION COORDINATE UP TO THIS POINT = 4.56694 # 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 0.803708 0.829019 0.667938 2 6 0 1.450102 0.030160 -0.402512 3 6 0 2.502973 0.409388 -1.127813 4 1 0 2.921267 -0.183731 -1.929002 5 6 0 0.435909 -2.005452 0.613925 6 6 0 -0.153596 -1.274563 1.573554 7 1 0 0.700174 -3.049852 0.685630 8 1 0 -0.444655 -1.643812 2.549622 9 6 0 1.187173 2.053462 1.039056 10 1 0 0.678145 2.636584 1.792426 11 1 0 2.031036 2.570121 0.604353 12 1 0 3.021828 1.347296 -0.979388 13 6 0 0.701354 -1.268763 -0.680157 14 1 0 1.144872 -1.892806 -1.481213 15 6 0 -0.418667 0.153015 1.239975 16 1 0 -0.884432 0.726603 2.060760 17 8 0 -0.585788 -0.885447 -1.224779 18 16 0 -1.574789 0.092158 -0.249234 19 8 0 -1.727335 1.474631 -0.678833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483867 0.000000 3 C 2.507651 1.333572 0.000000 4 H 3.500544 2.130786 1.081047 0.000000 5 C 2.858744 2.491073 3.624618 3.995265 0.000000 6 C 2.482262 2.859892 4.146135 4.786710 1.342611 7 H 3.880293 3.351555 4.301744 4.470370 1.079699 8 H 3.348737 3.886821 5.140785 5.789589 2.157105 9 C 1.335678 2.498199 3.021528 4.101400 4.149689 10 H 2.132494 3.493868 4.100999 5.180231 4.795419 11 H 2.131153 2.793325 2.809251 3.846310 4.845657 12 H 2.811112 2.130248 1.082087 1.804417 4.523996 13 C 2.495701 1.524766 2.502483 2.768559 1.512554 14 H 3.484763 2.225884 2.696188 2.505401 2.214705 15 C 1.509440 2.491015 3.769367 4.616381 2.404416 16 H 2.190949 3.464504 4.662846 5.588403 3.361660 17 O 2.907314 2.378930 3.350589 3.645239 2.383088 18 S 2.653567 3.029406 4.183381 4.807520 3.031158 19 O 2.938841 3.501279 4.385411 5.091422 4.296723 6 7 8 9 10 6 C 0.000000 7 H 2.160783 0.000000 8 H 1.083406 2.600394 0.000000 9 C 3.627547 5.138667 4.314453 0.000000 10 H 4.004593 5.793189 4.489523 1.080142 0.000000 11 H 4.526982 5.775976 5.260261 1.080744 1.801735 12 H 4.845098 5.243784 5.780756 2.817578 3.852021 13 C 2.410433 2.244471 3.447531 3.772121 4.622330 14 H 3.376365 2.496341 4.340072 4.682582 5.608023 15 C 1.489804 3.437653 2.223608 2.496155 2.770616 16 H 2.185442 4.320136 2.459930 2.663828 2.482272 17 O 2.858124 3.160381 3.852420 4.111634 4.806845 18 S 2.685195 3.990195 3.482009 3.624202 3.964616 19 O 3.886897 5.312768 4.668284 3.432280 3.639174 11 12 13 14 15 11 H 0.000000 12 H 2.232758 0.000000 13 C 4.260875 3.509687 0.000000 14 H 5.005256 3.777969 1.108074 0.000000 15 C 3.499638 4.264843 2.638713 3.746319 0.000000 16 H 3.744280 4.988650 3.742837 4.850253 1.104368 17 O 4.704726 4.249736 1.449234 2.018840 2.679804 18 S 4.457677 4.820517 2.686751 3.585305 1.886283 19 O 4.119711 4.760367 3.663979 4.498113 2.672285 16 17 18 19 16 H 0.000000 17 O 3.671875 0.000000 18 S 2.493027 1.698683 0.000000 19 O 2.962330 2.677901 1.455698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422371 1.1431762 0.9696392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9735891870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000715 -0.000020 0.000492 Rot= 1.000000 -0.000126 0.000055 0.000066 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) = -0.313595801664E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147943 0.000582029 -0.000218082 2 6 -0.000303067 0.000681028 -0.000609712 3 6 0.000910003 -0.000590626 0.001065966 4 1 0.000094498 -0.000069827 0.000120432 5 6 0.000509663 0.000802410 -0.000585844 6 6 0.000924325 0.000504618 -0.000114223 7 1 0.000107931 0.000098243 -0.000060744 8 1 0.000184268 0.000052127 -0.000004854 9 6 0.000709780 -0.000363353 0.001226099 10 1 0.000104900 -0.000086316 0.000153467 11 1 0.000077999 -0.000039523 0.000154384 12 1 0.000142641 -0.000144870 0.000163169 13 6 -0.000807016 0.000846913 -0.000902979 14 1 -0.000081485 0.000091094 -0.000096126 15 6 -0.000130511 0.000359932 -0.000074152 16 1 0.000012930 0.000020218 0.000013195 17 8 -0.001554902 0.000037155 -0.000198584 18 16 -0.002376237 -0.001046826 0.002578905 19 8 0.001622222 -0.001734424 -0.002610317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610317 RMS 0.000827747 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012704398 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 = 0.30436 NET REACTION COORDINATE UP TO THIS POINT = 4.87130 # 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 0.802429 0.833134 0.666347 2 6 0 1.446166 0.035543 -0.406794 3 6 0 2.511551 0.404747 -1.118808 4 1 0 2.931743 -0.190562 -1.917387 5 6 0 0.440625 -1.998991 0.608607 6 6 0 -0.145196 -1.270496 1.572273 7 1 0 0.711261 -3.041808 0.679166 8 1 0 -0.426152 -1.640037 2.551108 9 6 0 1.194125 2.051026 1.049866 10 1 0 0.689595 2.629424 1.809839 11 1 0 2.040445 2.567089 0.619325 12 1 0 3.039302 1.336271 -0.961879 13 6 0 0.694509 -1.261496 -0.687978 14 1 0 1.136590 -1.883265 -1.491770 15 6 0 -0.419251 0.156063 1.239468 16 1 0 -0.882962 0.728010 2.062640 17 8 0 -0.596459 -0.886167 -1.225167 18 16 0 -1.582064 0.088815 -0.241177 19 8 0 -1.718635 1.464910 -0.696825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483974 0.000000 3 C 2.508265 1.333537 0.000000 4 H 3.501087 2.130717 1.081056 0.000000 5 C 2.855726 2.486259 3.612569 3.982051 0.000000 6 C 2.478700 2.855675 4.136020 4.776143 1.342588 7 H 3.876036 3.345069 4.283981 4.449970 1.079671 8 H 3.343399 3.881022 5.126356 5.774416 2.157188 9 C 1.335580 2.499511 3.024730 4.104707 4.143080 10 H 2.132361 3.494865 4.104350 5.183798 4.788233 11 H 2.131079 2.795499 2.814031 3.851487 4.838247 12 H 2.812093 2.130280 1.082074 1.804378 4.510380 13 C 2.496661 1.525242 2.502723 2.768314 1.513106 14 H 3.485392 2.225946 2.695296 2.503791 2.215704 15 C 1.509766 2.490880 3.770002 4.616821 2.404502 16 H 2.191171 3.464456 4.663565 5.588951 3.361939 17 O 2.913882 2.385708 3.367120 3.662136 2.382572 18 S 2.657709 3.033224 4.198540 4.823089 3.028587 19 O 2.934815 3.484706 4.381380 5.084916 4.285460 6 7 8 9 10 6 C 0.000000 7 H 2.160719 0.000000 8 H 1.083335 2.600545 0.000000 9 C 3.619282 5.129087 4.301509 0.000000 10 H 3.995333 5.782885 4.474670 1.080118 0.000000 11 H 4.517986 5.764550 5.245551 1.080715 1.801668 12 H 4.833031 5.223062 5.762713 2.821820 3.856915 13 C 2.411207 2.244744 3.448311 3.773926 4.623675 14 H 3.377398 2.497216 4.341219 4.684215 5.609349 15 C 1.490281 3.437786 2.224056 2.495960 2.769906 16 H 2.186043 4.320541 2.460676 2.662776 2.480367 17 O 2.859549 3.159653 3.854554 4.124205 4.819188 18 S 2.683452 3.988379 3.481655 3.636522 3.977662 19 O 3.886767 5.301721 4.675498 3.446539 3.665928 11 12 13 14 15 11 H 0.000000 12 H 2.238936 0.000000 13 C 4.263643 3.510195 0.000000 14 H 5.007927 3.777103 1.108204 0.000000 15 C 3.499676 4.266194 2.639125 3.746887 0.000000 16 H 3.743219 4.990176 3.743320 4.850895 1.104430 17 O 4.720211 4.269345 1.447771 2.017112 2.681804 18 S 4.472682 4.840722 2.684353 3.583876 1.883870 19 O 4.132522 4.767050 3.640965 4.471524 2.674081 16 17 18 19 16 H 0.000000 17 O 3.673871 0.000000 18 S 2.490961 1.700072 0.000000 19 O 2.975906 2.658192 1.455989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459015 1.1395496 0.9698958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9909362290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000763 -0.000033 0.000500 Rot= 1.000000 -0.000152 0.000050 0.000071 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) = -0.317749283479E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 -0.000049241 0.000460348 -0.000078615 2 6 -0.000197702 0.000535314 -0.000449851 3 6 0.000614292 -0.000408385 0.000913654 4 1 0.000067396 -0.000042948 0.000095975 5 6 0.000434875 0.000538860 -0.000481447 6 6 0.000759186 0.000324093 -0.000136849 7 1 0.000079563 0.000066515 -0.000054118 8 1 0.000143486 0.000035712 -0.000016136 9 6 0.000624346 -0.000302447 0.000926525 10 1 0.000097716 -0.000071652 0.000112123 11 1 0.000065567 -0.000033383 0.000108027 12 1 0.000089773 -0.000123537 0.000138654 13 6 -0.000590281 0.000623190 -0.000668836 14 1 -0.000063446 0.000076425 -0.000074755 15 6 -0.000026684 0.000243425 -0.000032184 16 1 0.000013179 0.000006478 0.000013347 17 8 -0.001287588 -0.000199462 0.000072462 18 16 -0.001620353 -0.000393466 0.001683657 19 8 0.000845916 -0.001335081 -0.002071635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071635 RMS 0.000598031 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017027064 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 = 0.30459 NET REACTION COORDINATE UP TO THIS POINT = 5.17589 # 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 0.801692 0.837218 0.665401 2 6 0 1.442120 0.040926 -0.410831 3 6 0 2.519873 0.400494 -1.108954 4 1 0 2.942190 -0.196294 -1.905298 5 6 0 0.446175 -1.993080 0.603010 6 6 0 -0.136272 -1.266794 1.570385 7 1 0 0.722881 -3.034344 0.672184 8 1 0 -0.407485 -1.636727 2.551747 9 6 0 1.202387 2.048226 1.061037 10 1 0 0.703198 2.622020 1.827939 11 1 0 2.051196 2.563209 0.634139 12 1 0 3.056254 1.325412 -0.942483 13 6 0 0.687927 -1.254411 -0.695757 14 1 0 1.128429 -1.873185 -1.502854 15 6 0 -0.419279 0.159011 1.238965 16 1 0 -0.881198 0.728640 2.064774 17 8 0 -0.608040 -0.888623 -1.223885 18 16 0 -1.588834 0.086777 -0.233995 19 8 0 -1.713043 1.455293 -0.715766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484084 0.000000 3 C 2.508228 1.333498 0.000000 4 H 3.501196 2.130708 1.081052 0.000000 5 C 2.853221 2.481322 3.600033 3.968645 0.000000 6 C 2.475002 2.850731 4.124780 4.764795 1.342591 7 H 3.872371 3.338789 4.266116 4.429817 1.079622 8 H 3.337786 3.874587 5.110814 5.758508 2.157150 9 C 1.335524 2.500624 3.026491 4.106572 4.136883 10 H 2.132302 3.495732 4.106193 5.185850 4.781805 11 H 2.131029 2.797293 2.816978 3.854539 4.830821 12 H 2.811881 2.130255 1.082077 1.804331 4.495937 13 C 2.498120 1.525741 2.503091 2.768448 1.513563 14 H 3.486313 2.225924 2.694604 2.502730 2.216870 15 C 1.509870 2.490095 3.769569 4.616504 2.405191 16 H 2.191381 3.464012 4.663422 5.588853 3.362504 17 O 2.921519 2.393381 3.385095 3.680730 2.380911 18 S 2.662084 3.036454 4.212534 4.837723 3.027812 19 O 2.934882 3.471091 4.380043 5.080741 4.276993 6 7 8 9 10 6 C 0.000000 7 H 2.160821 0.000000 8 H 1.083271 2.600734 0.000000 9 C 3.611204 5.119927 4.288681 0.000000 10 H 3.986718 5.773268 4.460319 1.080078 0.000000 11 H 4.508935 5.753127 5.230851 1.080707 1.801587 12 H 4.819363 5.201851 5.742943 2.823716 3.859184 13 C 2.411401 2.245138 3.448532 3.776030 4.625580 14 H 3.378162 2.498709 4.342203 4.685774 5.610871 15 C 1.490923 3.438501 2.224458 2.496115 2.770065 16 H 2.186571 4.321161 2.460998 2.662728 2.480179 17 O 2.858937 3.157617 3.854254 4.138067 4.832968 18 S 2.682886 3.988306 3.482300 3.649015 3.991546 19 O 3.888760 5.293107 4.684198 3.465304 3.697283 11 12 13 14 15 11 H 0.000000 12 H 2.242325 0.000000 13 C 4.266304 3.510745 0.000000 14 H 5.009974 3.776446 1.108301 0.000000 15 C 3.499890 4.265974 2.639472 3.747372 0.000000 16 H 3.743166 4.990316 3.743685 4.851399 1.104449 17 O 4.736975 4.290476 1.446461 2.015567 2.683057 18 S 4.487337 4.859322 2.682471 3.582593 1.882203 19 O 4.149604 4.776449 3.620436 4.446599 2.678646 16 17 18 19 16 H 0.000000 17 O 3.674973 0.000000 18 S 2.489393 1.700953 0.000000 19 O 2.991887 2.640674 1.456149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495411 1.1355385 0.9695608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9817644957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000806 -0.000043 0.000513 Rot= 1.000000 -0.000170 0.000049 0.000074 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) = -0.320722391556E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011230 0.000344388 -0.000015707 2 6 -0.000079975 0.000384007 -0.000325338 3 6 0.000359588 -0.000262433 0.000684962 4 1 0.000043547 -0.000023785 0.000069179 5 6 0.000348885 0.000351668 -0.000334458 6 6 0.000528688 0.000211369 -0.000127735 7 1 0.000058382 0.000047107 -0.000037821 8 1 0.000097377 0.000026573 -0.000021013 9 6 0.000492567 -0.000275117 0.000650896 10 1 0.000078951 -0.000060069 0.000072054 11 1 0.000050860 -0.000031643 0.000075382 12 1 0.000042400 -0.000100048 0.000101500 13 6 -0.000385186 0.000410007 -0.000442965 14 1 -0.000046209 0.000056441 -0.000049419 15 6 0.000001927 0.000163235 -0.000037438 16 1 0.000009841 0.000001752 0.000007208 17 8 -0.000905106 -0.000261326 0.000173210 18 16 -0.001041806 -0.000029317 0.000981503 19 8 0.000334040 -0.000952810 -0.001423998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423998 RMS 0.000400001 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024171927 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 = 0.30475 NET REACTION COORDINATE UP TO THIS POINT = 5.48064 # 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 0.801490 0.841154 0.664744 2 6 0 1.438250 0.046238 -0.414829 3 6 0 2.527925 0.396581 -1.098924 4 1 0 2.952581 -0.201234 -1.893232 5 6 0 0.452639 -1.987248 0.597693 6 6 0 -0.127392 -1.262947 1.568032 7 1 0 0.735727 -3.026793 0.665849 8 1 0 -0.389550 -1.633099 2.551701 9 6 0 1.212373 2.044481 1.073070 10 1 0 0.719100 2.613671 1.847134 11 1 0 2.064283 2.557643 0.650167 12 1 0 3.072385 1.314920 -0.922489 13 6 0 0.681844 -1.247593 -0.703249 14 1 0 1.120555 -1.863139 -1.513873 15 6 0 -0.419210 0.162187 1.237958 16 1 0 -0.879559 0.729331 2.066359 17 8 0 -0.619796 -0.892330 -1.221375 18 16 0 -1.595369 0.085615 -0.227809 19 8 0 -1.710746 1.445838 -0.734812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484194 0.000000 3 C 2.507738 1.333461 0.000000 4 H 3.501001 2.130755 1.081038 0.000000 5 C 2.850622 2.476226 3.587195 3.955283 0.000000 6 C 2.471030 2.845513 4.113077 4.753296 1.342612 7 H 3.868506 3.332405 4.248046 4.409889 1.079555 8 H 3.331833 3.867988 5.094932 5.742605 2.157047 9 C 1.335497 2.501567 3.027178 4.107373 4.130135 10 H 2.132288 3.496479 4.106896 5.186759 4.774993 11 H 2.131009 2.798802 2.818594 3.856081 4.822467 12 H 2.810824 2.130181 1.082087 1.804279 4.480886 13 C 2.499717 1.526216 2.503575 2.768966 1.513960 14 H 3.487316 2.225881 2.694292 2.502431 2.218158 15 C 1.509860 2.489037 3.768496 4.615777 2.406268 16 H 2.191564 3.463401 4.662691 5.588346 3.363262 17 O 2.929585 2.401454 3.403592 3.700119 2.378649 18 S 2.666912 3.039634 4.225766 4.851780 3.028623 19 O 2.938661 3.460845 4.381764 5.079508 4.271052 6 7 8 9 10 6 C 0.000000 7 H 2.161033 0.000000 8 H 1.083210 2.600975 0.000000 9 C 3.602643 5.109877 4.275173 0.000000 10 H 3.977765 5.762860 4.445287 1.080033 0.000000 11 H 4.499203 5.740317 5.215309 1.080710 1.801495 12 H 4.804859 5.180084 5.722395 2.823855 3.859471 13 C 2.411186 2.245637 3.448362 3.778164 4.627656 14 H 3.378719 2.500674 4.343067 4.687238 5.612429 15 C 1.491681 3.439590 2.224826 2.496454 2.770672 16 H 2.187066 4.321927 2.461045 2.663160 2.480828 17 O 2.856679 3.155153 3.851994 4.152853 4.847725 18 S 2.683025 3.989953 3.483340 3.662357 4.006647 19 O 3.891994 5.286919 4.693248 3.488759 3.732885 11 12 13 14 15 11 H 0.000000 12 H 2.243630 0.000000 13 C 4.268806 3.511300 0.000000 14 H 5.011687 3.776167 1.108366 0.000000 15 C 3.500207 4.264687 2.639712 3.747718 0.000000 16 H 3.743598 4.989387 3.743920 4.851743 1.104456 17 O 4.754921 4.312017 1.445314 2.014161 2.683386 18 S 4.502757 4.876649 2.681266 3.581598 1.880874 19 O 4.171945 4.788602 3.602784 4.424085 2.684706 16 17 18 19 16 H 0.000000 17 O 3.675113 0.000000 18 S 2.487963 1.701557 0.000000 19 O 3.008456 2.625633 1.456218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533769 1.1309537 0.9686759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9487750753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000853 -0.000051 0.000537 Rot= 1.000000 -0.000180 0.000050 0.000081 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) = -0.322591978576E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 0.000052776 0.000253906 0.000018630 2 6 0.000032245 0.000242483 -0.000215817 3 6 0.000132312 -0.000143949 0.000407490 4 1 0.000019944 -0.000010693 0.000040830 5 6 0.000220209 0.000207095 -0.000175926 6 6 0.000280184 0.000135980 -0.000080356 7 1 0.000034798 0.000033189 -0.000019767 8 1 0.000052273 0.000020999 -0.000019738 9 6 0.000322479 -0.000256674 0.000386580 10 1 0.000054374 -0.000050422 0.000033176 11 1 0.000031566 -0.000030934 0.000048057 12 1 0.000002328 -0.000074629 0.000056135 13 6 -0.000201684 0.000218157 -0.000225697 14 1 -0.000028824 0.000034012 -0.000022552 15 6 -0.000000601 0.000103314 -0.000046362 16 1 0.000004533 0.000002319 -0.000000407 17 8 -0.000471725 -0.000193977 0.000148387 18 16 -0.000567070 0.000107017 0.000411560 19 8 0.000029884 -0.000597192 -0.000744223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744223 RMS 0.000221714 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039919736 at pt 73 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 = 0.30466 NET REACTION COORDINATE UP TO THIS POINT = 5.78530 # 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 0.802364 0.844822 0.664390 2 6 0 1.435035 0.051452 -0.418866 3 6 0 2.534894 0.393462 -1.090678 4 1 0 2.961453 -0.205248 -1.883271 5 6 0 0.459303 -1.980803 0.593860 6 6 0 -0.119698 -1.257781 1.565810 7 1 0 0.748958 -3.018452 0.662158 8 1 0 -0.374171 -1.627337 2.551640 9 6 0 1.226178 2.038464 1.087711 10 1 0 0.739578 2.602905 1.869382 11 1 0 2.083016 2.548147 0.670550 12 1 0 3.086323 1.305893 -0.905476 13 6 0 0.676844 -1.241286 -0.709588 14 1 0 1.113915 -1.854347 -1.523030 15 6 0 -0.419551 0.166517 1.235728 16 1 0 -0.878940 0.732032 2.065795 17 8 0 -0.630084 -0.896463 -1.218643 18 16 0 -1.601737 0.084429 -0.223396 19 8 0 -1.713655 1.436327 -0.752806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484302 0.000000 3 C 2.507120 1.333414 0.000000 4 H 3.500698 2.130805 1.081023 0.000000 5 C 2.847248 2.471382 3.575316 3.943289 0.000000 6 C 2.466515 2.840814 4.102486 4.743151 1.342642 7 H 3.863644 3.326203 4.231213 4.391863 1.079482 8 H 3.325284 3.862055 5.080627 5.728626 2.156970 9 C 1.335515 2.502322 3.027235 4.107574 4.121467 10 H 2.132324 3.497093 4.106916 5.186990 4.766119 11 H 2.131061 2.800035 2.819359 3.856791 4.811830 12 H 2.809543 2.130062 1.082083 1.804224 4.466723 13 C 2.501083 1.526612 2.503993 2.769539 1.514327 14 H 3.488177 2.225840 2.694208 2.502539 2.219399 15 C 1.509835 2.488054 3.767282 4.614927 2.407355 16 H 2.191675 3.462832 4.661782 5.587686 3.364068 17 O 2.937651 2.408922 3.420142 3.717345 2.376494 18 S 2.673212 3.043235 4.237852 4.864340 3.030012 19 O 2.947656 3.455958 4.387698 5.082259 4.267556 6 7 8 9 10 6 C 0.000000 7 H 2.161276 0.000000 8 H 1.083139 2.601301 0.000000 9 C 3.592380 5.097179 4.259378 0.000000 10 H 3.966788 5.749534 4.427286 1.079992 0.000000 11 H 4.487597 5.724230 5.197204 1.080727 1.801395 12 H 4.791477 5.159526 5.703552 2.823047 3.858665 13 C 2.410848 2.246154 3.448083 3.780055 4.629561 14 H 3.379145 2.502674 4.343831 4.688555 5.613883 15 C 1.492478 3.440701 2.225218 2.496902 2.771477 16 H 2.187644 4.322774 2.461190 2.663631 2.481601 17 O 2.853808 3.153094 3.848987 4.168786 4.863893 18 S 2.683137 3.992223 3.483947 3.678907 4.025444 19 O 3.895497 5.283147 4.701023 3.520325 3.775596 11 12 13 14 15 11 H 0.000000 12 H 2.243586 0.000000 13 C 4.271054 3.511706 0.000000 14 H 5.013272 3.776094 1.108405 0.000000 15 C 3.500632 4.263107 2.639744 3.747820 0.000000 16 H 3.744084 4.988093 3.743954 4.851854 1.104471 17 O 4.774442 4.331297 1.444334 2.012889 2.682944 18 S 4.521775 4.892352 2.680641 3.580875 1.879720 19 O 4.204378 4.804176 3.589703 4.406465 2.690983 16 17 18 19 16 H 0.000000 17 O 3.674433 0.000000 18 S 2.486407 1.701991 0.000000 19 O 3.022795 2.614009 1.456169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575511 1.1251468 0.9673022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8826971781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000901 -0.000049 0.000588 Rot= 1.000000 -0.000182 0.000045 0.000106 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) = -0.323433176900E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094775 0.000225834 0.000066143 2 6 0.000093396 0.000109771 -0.000091731 3 6 -0.000052066 -0.000032979 0.000112988 4 1 -0.000001649 -0.000000349 0.000011174 5 6 0.000052051 0.000073240 -0.000035495 6 6 0.000049898 0.000064599 -0.000013110 7 1 0.000006651 0.000019111 -0.000004918 8 1 0.000012211 0.000014238 -0.000013412 9 6 0.000102502 -0.000249593 0.000107624 10 1 0.000025900 -0.000043508 -0.000007567 11 1 0.000000082 -0.000033988 0.000021416 12 1 -0.000023869 -0.000040980 0.000010395 13 6 -0.000049327 0.000051054 -0.000033812 14 1 -0.000009990 0.000010614 0.000000112 15 6 -0.000000965 0.000052934 -0.000031013 16 1 -0.000000370 0.000004313 -0.000004231 17 8 -0.000066346 -0.000058648 0.000045955 18 16 -0.000145966 0.000100423 0.000005918 19 8 -0.000086916 -0.000266085 -0.000146437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266085 RMS 0.000080538 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103898400 at pt 149 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 = 0.30113 NET REACTION COORDINATE UP TO THIS POINT = 6.08642 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001279 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 0.824808 0.801695 0.699096 2 6 0 1.468554 -0.003960 -0.372321 3 6 0 2.451786 0.448914 -1.162841 4 1 0 2.909888 -0.143055 -1.942233 5 6 0 0.445631 -2.054399 0.591145 6 6 0 -0.170889 -1.276344 1.605096 7 1 0 0.363453 -3.136071 0.614480 8 1 0 -0.711790 -1.783787 2.404632 9 6 0 1.165164 2.069895 0.974147 10 1 0 0.697086 2.654290 1.752620 11 1 0 1.926616 2.615351 0.436945 12 1 0 2.866526 1.444712 -1.087934 13 6 0 0.975075 -1.399581 -0.506048 14 1 0 1.259876 -1.943993 -1.407860 15 6 0 -0.209673 0.097492 1.488396 16 1 0 -0.767580 0.703203 2.203396 17 8 0 -0.766022 -0.805561 -1.205859 18 16 0 -1.575520 0.126532 -0.427652 19 8 0 -1.837541 1.514293 -0.614997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487085 0.000000 3 C 2.497663 1.340433 0.000000 4 H 3.495243 2.135746 1.080618 0.000000 5 C 2.883176 2.485747 3.656187 4.017934 0.000000 6 C 2.475984 2.866516 4.185262 4.833122 1.419000 7 H 3.965603 3.464844 4.513549 4.688204 1.085040 8 H 3.457558 3.953878 5.264982 5.890991 2.168315 9 C 1.341576 2.491164 2.974843 4.055426 4.204072 10 H 2.135025 3.489531 4.054943 5.135520 4.856336 11 H 2.138236 2.779482 2.743824 3.773078 4.901393 12 H 2.788469 2.136604 1.081311 1.803527 4.574256 13 C 2.514074 1.486326 2.455400 2.717533 1.383087 14 H 3.488173 2.208985 2.684527 2.500294 2.161297 15 C 1.479543 2.507789 3.773052 4.643138 2.421800 16 H 2.192788 3.483489 4.664818 5.605904 3.416958 17 O 2.956834 2.516085 3.453961 3.807030 2.501384 18 S 2.736234 3.047372 4.106534 4.741889 3.143160 19 O 3.053315 3.646128 4.453480 5.200618 4.404908 6 7 8 9 10 6 C 0.000000 7 H 2.173804 0.000000 8 H 1.090564 2.487863 0.000000 9 C 3.657930 5.279600 4.518861 0.000000 10 H 4.028031 5.910579 4.701763 1.080109 0.000000 11 H 4.572679 5.962705 5.494123 1.079776 1.801183 12 H 4.886967 5.490643 5.951938 2.745481 3.773367 13 C 2.405275 2.155240 3.386028 3.776821 4.648949 14 H 3.401580 2.512864 4.295140 4.668428 5.607991 15 C 1.379330 3.398254 2.151934 2.458659 2.725663 16 H 2.152351 4.306264 2.495742 2.667283 2.480964 17 O 2.911578 3.165537 3.741057 4.092696 4.781616 18 S 2.841323 3.935763 3.523802 3.640474 4.038302 19 O 3.936267 5.289789 4.611161 3.442429 3.650964 11 12 13 14 15 11 H 0.000000 12 H 2.139880 0.000000 13 C 4.232535 3.464994 0.000000 14 H 4.963413 3.763907 1.091220 0.000000 15 C 3.465385 4.232668 2.760917 3.836083 0.000000 16 H 3.746378 4.958771 3.847029 4.915220 1.090583 17 O 4.653144 4.274698 1.968252 2.332615 2.895520 18 S 4.382545 4.680314 2.973331 3.645181 2.353215 19 O 4.060516 4.728293 4.051338 4.709815 3.013559 16 17 18 19 16 H 0.000000 17 O 3.728188 0.000000 18 S 2.812068 1.459346 0.000000 19 O 3.121862 2.622783 1.424652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930742 1.0958298 0.9335094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2238166183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= -0.009996 -0.000687 -0.005699 Rot= 1.000000 0.000141 -0.000188 0.000394 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917839572412E-02 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 0.000202263 -0.000174940 0.000144029 2 6 0.000394649 -0.000432049 0.000272639 3 6 -0.000220937 0.000198784 -0.000054308 4 1 0.000031303 0.000006499 0.000037289 5 6 0.000337567 -0.000404524 0.000026887 6 6 -0.000121424 -0.000092091 0.000406659 7 1 -0.000184834 0.000066787 -0.000058898 8 1 -0.000106911 -0.000007206 -0.000159644 9 6 -0.000130808 -0.000055250 -0.000197193 10 1 0.000015338 -0.000008491 0.000004504 11 1 -0.000055453 0.000015346 -0.000064042 12 1 -0.000114528 0.000046879 -0.000089986 13 6 0.004149518 -0.001283136 0.001780822 14 1 0.000346729 -0.000090663 0.000142207 15 6 0.002199928 0.000059761 0.002516685 16 1 0.000142261 0.000004775 0.000150315 17 8 -0.003974975 0.000882329 -0.002271770 18 16 -0.002302208 0.001037899 -0.002712264 19 8 -0.000607476 0.000229289 0.000126072 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149518 RMS 0.001112566 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 = 0.000008057 at pt 15 Maximum DWI gradient std dev = 0.045736994 at pt 18 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 = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.30498 # 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 0.826310 0.800415 0.700071 2 6 0 1.470844 -0.006229 -0.370315 3 6 0 2.450729 0.450370 -1.163446 4 1 0 2.912064 -0.142370 -1.940342 5 6 0 0.448791 -2.055887 0.588923 6 6 0 -0.171868 -1.274096 1.607716 7 1 0 0.350246 -3.136605 0.610858 8 1 0 -0.722156 -1.786698 2.397332 9 6 0 1.164501 2.069874 0.972829 10 1 0 0.697943 2.654022 1.752497 11 1 0 1.922768 2.616667 0.432184 12 1 0 2.858789 1.449086 -1.094118 13 6 0 0.998719 -1.408627 -0.493449 14 1 0 1.281347 -1.949612 -1.397553 15 6 0 -0.196384 0.095255 1.503480 16 1 0 -0.758490 0.703573 2.213061 17 8 0 -0.784705 -0.800355 -1.215016 18 16 0 -1.580178 0.128091 -0.434266 19 8 0 -1.840348 1.515614 -0.614474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487220 0.000000 3 C 2.496791 1.340789 0.000000 4 H 3.494423 2.135564 1.080620 0.000000 5 C 2.883285 2.483109 3.655117 4.015774 0.000000 6 C 2.474626 2.866809 4.187020 4.835303 1.426307 7 H 3.966701 3.466654 4.519576 4.694355 1.085423 8 H 3.459999 3.954642 5.267904 5.892944 2.171157 9 C 1.341751 2.491603 2.973355 4.053956 4.204941 10 H 2.135401 3.490078 4.053525 5.134121 4.857903 11 H 2.138400 2.779896 2.741827 3.770924 4.902034 12 H 2.787626 2.137340 1.081089 1.803238 4.574446 13 C 2.516760 1.484852 2.452163 2.712526 1.375825 14 H 3.488515 2.206324 2.679958 2.493989 2.156510 15 C 1.479398 2.510190 3.774361 4.645301 2.424887 16 H 2.193196 3.485338 4.665190 5.607079 3.421983 17 O 2.970756 2.536071 3.469150 3.824283 2.520331 18 S 2.744070 3.054646 4.108987 4.745698 3.151728 19 O 3.057876 3.652343 4.455272 5.205022 4.409528 6 7 8 9 10 6 C 0.000000 7 H 2.176067 0.000000 8 H 1.090446 2.482697 0.000000 9 C 3.656651 5.282182 4.523476 0.000000 10 H 4.025871 5.912325 4.706643 1.080180 0.000000 11 H 4.572462 5.966982 5.499732 1.079930 1.801338 12 H 4.888814 5.498026 5.956819 2.743767 3.771517 13 C 2.408997 2.150794 3.385404 3.778548 4.651866 14 H 3.405848 2.511895 4.294382 4.667829 5.608621 15 C 1.373532 3.397130 2.148757 2.456159 2.721969 16 H 2.149824 4.306195 2.497344 2.665116 2.477411 17 O 2.927083 3.174900 3.745110 4.101741 4.789269 18 S 2.849413 3.934089 3.524283 3.644680 4.043772 19 O 3.937568 5.286140 4.607233 3.443233 3.652594 11 12 13 14 15 11 H 0.000000 12 H 2.137517 0.000000 13 C 4.232453 3.462252 0.000000 14 H 4.960873 3.759195 1.090847 0.000000 15 C 3.463523 4.232546 2.770858 3.844628 0.000000 16 H 3.744408 4.957613 3.856730 4.923095 1.090651 17 O 4.660441 4.283648 2.017735 2.371220 2.922064 18 S 4.383420 4.678125 3.002618 3.665119 2.381349 19 O 4.058183 4.724020 4.077516 4.729269 3.034101 16 17 18 19 16 H 0.000000 17 O 3.743554 0.000000 18 S 2.831022 1.450641 0.000000 19 O 3.134451 2.615099 1.423159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899962 1.0893791 0.9298356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8274402798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= -0.000017 -0.000028 -0.000009 Rot= 1.000000 0.000007 0.000027 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828104811006E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.09D-09 Max=4.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456085 -0.000382531 0.000373571 2 6 0.000789769 -0.000661744 0.000569570 3 6 -0.000335817 0.000402706 -0.000154260 4 1 0.000051918 0.000020651 0.000049845 5 6 0.000610120 -0.000485162 -0.000082116 6 6 -0.000166013 0.000110591 0.000583538 7 1 -0.000264900 0.000052477 -0.000077912 8 1 -0.000193532 -0.000033138 -0.000194689 9 6 -0.000190020 -0.000027818 -0.000383386 10 1 0.000022076 -0.000009061 -0.000003663 11 1 -0.000101366 0.000029209 -0.000113796 12 1 -0.000196750 0.000087214 -0.000151268 13 6 0.006244595 -0.002118455 0.003072830 14 1 0.000583649 -0.000174827 0.000251654 15 6 0.003549398 -0.000281478 0.003937004 16 1 0.000244586 0.000004032 0.000250132 17 8 -0.006451025 0.001530452 -0.003582700 18 16 -0.003612972 0.001436276 -0.004569992 19 8 -0.001039802 0.000500606 0.000225637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451025 RMS 0.001774327 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 = 0.000005555 at pt 14 Maximum DWI gradient std dev = 0.025650237 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30496 NET REACTION COORDINATE UP TO THIS POINT = 0.60994 # 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 0.828440 0.798837 0.701621 2 6 0 1.473905 -0.008679 -0.367796 3 6 0 2.449575 0.452071 -1.164225 4 1 0 2.914381 -0.141292 -1.938577 5 6 0 0.451627 -2.057448 0.587567 6 6 0 -0.172725 -1.272572 1.610216 7 1 0 0.338641 -3.137144 0.607790 8 1 0 -0.731814 -1.789318 2.390754 9 6 0 1.163815 2.069900 0.971258 10 1 0 0.698790 2.653844 1.752083 11 1 0 1.918219 2.618276 0.426582 12 1 0 2.850041 1.454056 -1.101047 13 6 0 1.021707 -1.417094 -0.481054 14 1 0 1.306162 -1.956460 -1.385294 15 6 0 -0.182929 0.093128 1.518275 16 1 0 -0.747364 0.703554 2.224280 17 8 0 -0.803101 -0.795880 -1.225046 18 16 0 -1.585252 0.129924 -0.440947 19 8 0 -1.843434 1.517340 -0.613803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487400 0.000000 3 C 2.495938 1.341090 0.000000 4 H 3.493656 2.135395 1.080622 0.000000 5 C 2.883290 2.480973 3.654895 4.014750 0.000000 6 C 2.473583 2.867289 4.189078 4.837763 1.432361 7 H 3.967449 3.468124 4.525322 4.700378 1.085780 8 H 3.462097 3.955436 5.270952 5.895239 2.173456 9 C 1.341932 2.491929 2.971673 4.052282 4.205881 10 H 2.135727 3.490518 4.051901 5.132504 4.859369 11 H 2.138603 2.780170 2.739608 3.768492 4.902979 12 H 2.786717 2.137990 1.080898 1.802978 4.575420 13 C 2.519211 1.483558 2.449348 2.708184 1.370035 14 H 3.489282 2.203926 2.675310 2.487434 2.152350 15 C 1.479127 2.512514 3.775543 4.647377 2.427727 16 H 2.193337 3.487143 4.665365 5.608165 3.426302 17 O 2.986150 2.557209 3.484391 3.841521 2.539973 18 S 2.752965 3.063169 4.111780 4.750068 3.160904 19 O 3.063576 3.659780 4.457319 5.209884 4.414714 6 7 8 9 10 6 C 0.000000 7 H 2.177838 0.000000 8 H 1.090343 2.478199 0.000000 9 C 3.656053 5.284537 4.527907 0.000000 10 H 4.024476 5.913937 4.711287 1.080243 0.000000 11 H 4.572935 5.970993 5.505228 1.080052 1.801450 12 H 4.891070 5.505122 5.961698 2.741728 3.769313 13 C 2.412668 2.147262 3.385361 3.780018 4.654430 14 H 3.409969 2.510478 4.294162 4.667459 5.609540 15 C 1.368830 3.396421 2.146182 2.453686 2.718338 16 H 2.147641 4.306206 2.498474 2.662624 2.473451 17 O 2.943352 3.185025 3.750469 4.111594 4.797871 18 S 2.858233 3.933821 3.525674 3.649000 4.049247 19 O 3.939687 5.283745 4.604025 3.444022 3.654033 11 12 13 14 15 11 H 0.000000 12 H 2.134796 0.000000 13 C 4.232228 3.459870 0.000000 14 H 4.958399 3.754461 1.090633 0.000000 15 C 3.461645 4.232243 2.780151 3.853429 0.000000 16 H 3.742086 4.956044 3.865953 4.931700 1.090711 17 O 4.667967 4.292207 2.066242 2.412803 2.949705 18 S 4.383926 4.675562 3.031684 3.688504 2.409650 19 O 4.055181 4.719123 4.103359 4.752098 3.054736 16 17 18 19 16 H 0.000000 17 O 3.761551 0.000000 18 S 2.852112 1.443497 0.000000 19 O 3.149338 2.609003 1.421781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866607 1.0826283 0.9258930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4058431074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000047 -0.000031 0.000022 Rot= 1.000000 0.000018 0.000020 -0.000019 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) = 0.708063787840E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 0.000787469 -0.000547020 0.000633360 2 6 0.001188146 -0.000826757 0.000881220 3 6 -0.000418838 0.000576725 -0.000252355 4 1 0.000063862 0.000037802 0.000051349 5 6 0.000671704 -0.000563046 0.000021314 6 6 -0.000178129 0.000041343 0.000676522 7 1 -0.000277185 0.000037412 -0.000079384 8 1 -0.000219924 -0.000042680 -0.000193335 9 6 -0.000224980 0.000007060 -0.000554161 10 1 0.000024611 -0.000005654 -0.000015877 11 1 -0.000141346 0.000043670 -0.000159498 12 1 -0.000261682 0.000120861 -0.000199137 13 6 0.007167435 -0.002408083 0.003705830 14 1 0.000750704 -0.000220746 0.000348972 15 6 0.004270003 -0.000446077 0.004579873 16 1 0.000344371 -0.000005327 0.000337461 17 8 -0.007566125 0.001529425 -0.004548104 18 16 -0.004606524 0.001858205 -0.005563773 19 8 -0.001373574 0.000812887 0.000329722 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566125 RMS 0.002121593 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 = 0.000003920 at pt 33 Maximum DWI gradient std dev = 0.014413061 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.91493 # 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 0.831353 0.796964 0.703825 2 6 0 1.477843 -0.011303 -0.364638 3 6 0 2.448303 0.454054 -1.165200 4 1 0 2.916705 -0.139695 -1.937086 5 6 0 0.454099 -2.059109 0.586985 6 6 0 -0.173462 -1.271776 1.612608 7 1 0 0.328574 -3.137778 0.605182 8 1 0 -0.740632 -1.791690 2.385031 9 6 0 1.163109 2.070030 0.969371 10 1 0 0.699547 2.653878 1.751213 11 1 0 1.912910 2.620236 0.420011 12 1 0 2.840222 1.459653 -1.108731 13 6 0 1.043877 -1.424928 -0.468805 14 1 0 1.333752 -1.964165 -1.371263 15 6 0 -0.169345 0.091002 1.532672 16 1 0 -0.734055 0.703073 2.237098 17 8 0 -0.821118 -0.792250 -1.235826 18 16 0 -1.590745 0.132032 -0.447748 19 8 0 -1.846848 1.519530 -0.612961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487567 0.000000 3 C 2.495068 1.341361 0.000000 4 H 3.492912 2.135276 1.080624 0.000000 5 C 2.883249 2.479344 3.655542 4.014911 0.000000 6 C 2.472898 2.867943 4.191462 4.840565 1.437230 7 H 3.967960 3.469325 4.530867 4.706384 1.086100 8 H 3.463917 3.956272 5.274165 5.897957 2.175285 9 C 1.342116 2.492105 2.969764 4.050368 4.206983 10 H 2.136006 3.490810 4.050041 5.130632 4.860856 11 H 2.138840 2.780280 2.737131 3.765732 4.904313 12 H 2.785690 2.138565 1.080749 1.802758 4.577196 13 C 2.521314 1.482401 2.447029 2.704655 1.365546 14 H 3.490304 2.201756 2.670668 2.480844 2.148846 15 C 1.478772 2.514653 3.776559 4.649317 2.430224 16 H 2.193227 3.488818 4.665302 5.609111 3.429903 17 O 3.003083 2.579548 3.499625 3.858616 2.560030 18 S 2.763117 3.073058 4.114893 4.754900 3.170672 19 O 3.070633 3.668607 4.459655 5.215148 4.420508 6 7 8 9 10 6 C 0.000000 7 H 2.179200 0.000000 8 H 1.090243 2.474473 0.000000 9 C 3.656206 5.286809 4.532240 0.000000 10 H 4.023942 5.915596 4.715815 1.080298 0.000000 11 H 4.574166 5.974875 5.510688 1.080151 1.801521 12 H 4.893739 5.512009 5.966583 2.739303 3.766688 13 C 2.416122 2.144519 3.385759 3.781177 4.656575 14 H 3.413880 2.508801 4.294480 4.667164 5.610560 15 C 1.365127 3.396054 2.144158 2.451386 2.714970 16 H 2.145759 4.306329 2.499154 2.659874 2.469198 17 O 2.960232 3.195716 3.757122 4.122220 4.807350 18 S 2.867827 3.934985 3.528177 3.653460 4.054697 19 O 3.942685 5.282693 4.601723 3.444802 3.655159 11 12 13 14 15 11 H 0.000000 12 H 2.131646 0.000000 13 C 4.231851 3.457913 0.000000 14 H 4.955888 3.749787 1.090521 0.000000 15 C 3.459888 4.231750 2.788523 3.862105 0.000000 16 H 3.739484 4.954033 3.874447 4.940673 1.090754 17 O 4.675657 4.300306 2.113482 2.456662 2.978175 18 S 4.384035 4.672573 3.060359 3.714782 2.438057 19 O 4.051465 4.713597 4.128789 4.777799 3.075459 16 17 18 19 16 H 0.000000 17 O 3.782165 0.000000 18 S 2.875482 1.437947 0.000000 19 O 3.166661 2.604690 1.420576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830742 1.0756167 0.9216736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9602420583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000104 -0.000028 0.000048 Rot= 1.000000 0.000028 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573953388744E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.49D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 0.001108920 -0.000671556 0.000886420 2 6 0.001539742 -0.000916142 0.001148723 3 6 -0.000479240 0.000707574 -0.000336491 4 1 0.000064659 0.000056170 0.000042918 5 6 0.000652188 -0.000595043 0.000157235 6 6 -0.000164881 -0.000073790 0.000698125 7 1 -0.000251709 0.000023803 -0.000070711 8 1 -0.000215963 -0.000043775 -0.000172204 9 6 -0.000242763 0.000045369 -0.000695328 10 1 0.000021629 0.000001766 -0.000032051 11 1 -0.000170787 0.000053268 -0.000193893 12 1 -0.000305900 0.000139654 -0.000228407 13 6 0.007278614 -0.002406299 0.003955407 14 1 0.000847596 -0.000243530 0.000425504 15 6 0.004553908 -0.000576796 0.004713111 16 1 0.000418721 -0.000019132 0.000395471 17 8 -0.007892801 0.001331441 -0.005055678 18 16 -0.005164546 0.002129312 -0.006062591 19 8 -0.001597388 0.001057707 0.000424437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892801 RMS 0.002257660 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 = 0.000002582 at pt 45 Maximum DWI gradient std dev = 0.009822291 at pt 47 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 1.21994 # 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 0.835067 0.794812 0.706687 2 6 0 1.482627 -0.014068 -0.360851 3 6 0 2.446898 0.456289 -1.166372 4 1 0 2.918831 -0.137538 -1.936040 5 6 0 0.456286 -2.060841 0.587038 6 6 0 -0.174084 -1.271573 1.614901 7 1 0 0.320001 -3.138522 0.603026 8 1 0 -0.748638 -1.793839 2.380117 9 6 0 1.162376 2.070266 0.967174 10 1 0 0.700100 2.654204 1.749769 11 1 0 1.906949 2.622457 0.412564 12 1 0 2.829501 1.465719 -1.116988 13 6 0 1.065118 -1.432164 -0.456646 14 1 0 1.363383 -1.972466 -1.355680 15 6 0 -0.155708 0.088776 1.546602 16 1 0 -0.718900 0.702117 2.251192 17 8 0 -0.838791 -0.789309 -1.247118 18 16 0 -1.596556 0.134361 -0.454718 19 8 0 -1.850568 1.522103 -0.611939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487702 0.000000 3 C 2.494182 1.341610 0.000000 4 H 3.492185 2.135216 1.080621 0.000000 5 C 2.883148 2.478134 3.656900 4.016111 0.000000 6 C 2.472486 2.868729 4.194106 4.843691 1.441114 7 H 3.968269 3.470299 4.536202 4.712397 1.086383 8 H 3.465488 3.957150 5.277510 5.901091 2.176755 9 C 1.342299 2.492119 2.967648 4.048233 4.208219 10 H 2.136252 3.490951 4.047964 5.128526 4.862410 11 H 2.139094 2.780194 2.734386 3.762634 4.905929 12 H 2.784542 2.139061 1.080636 1.802570 4.579572 13 C 2.523032 1.481380 2.445257 2.702021 1.362052 14 H 3.491462 2.199825 2.666213 2.474510 2.145877 15 C 1.478371 2.516564 3.777413 4.651108 2.432314 16 H 2.192921 3.490331 4.665024 5.609904 3.432842 17 O 3.021357 2.602969 3.514795 3.875454 2.580339 18 S 2.774500 3.084187 4.118204 4.759933 3.180931 19 O 3.079020 3.678730 4.462238 5.220615 4.426805 6 7 8 9 10 6 C 0.000000 7 H 2.180255 0.000000 8 H 1.090152 2.471480 0.000000 9 C 3.656988 5.289014 4.536484 0.000000 10 H 4.024191 5.917362 4.720304 1.080342 0.000000 11 H 4.576000 5.978592 5.516074 1.080230 1.801558 12 H 4.896683 5.518612 5.971394 2.736515 3.763661 13 C 2.419239 2.142373 3.386406 3.782029 4.658317 14 H 3.417514 2.506963 4.295197 4.666877 5.611581 15 C 1.362186 3.395893 2.142557 2.449364 2.712030 16 H 2.144095 4.306539 2.499461 2.657016 2.464879 17 O 2.977510 3.206967 3.764843 4.133392 4.817396 18 S 2.878089 3.937484 3.531743 3.658034 4.060050 19 O 3.946396 5.282891 4.600230 3.445564 3.655848 11 12 13 14 15 11 H 0.000000 12 H 2.128068 0.000000 13 C 4.231330 3.456418 0.000000 14 H 4.953329 3.745343 1.090482 0.000000 15 C 3.458343 4.231094 2.795832 3.870348 0.000000 16 H 3.736755 4.951654 3.882044 4.949629 1.090789 17 O 4.683351 4.307952 2.159394 2.502243 3.007076 18 S 4.383760 4.669164 3.088448 3.743220 2.466455 19 O 4.047137 4.707579 4.153677 4.805689 3.096171 16 17 18 19 16 H 0.000000 17 O 3.804852 0.000000 18 S 2.900789 1.433621 0.000000 19 O 3.185996 2.601878 1.419531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793298 1.0684249 0.9172326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4983399926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436055612619E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001381411 -0.000752197 0.001100539 2 6 0.001810775 -0.000948531 0.001351459 3 6 -0.000524540 0.000787065 -0.000400147 4 1 0.000055738 0.000072478 0.000027427 5 6 0.000605134 -0.000597354 0.000281953 6 6 -0.000136782 -0.000185056 0.000680722 7 1 -0.000212288 0.000012070 -0.000058172 8 1 -0.000197979 -0.000040901 -0.000145534 9 6 -0.000251364 0.000078469 -0.000798456 10 1 0.000013913 0.000011276 -0.000049871 11 1 -0.000188722 0.000057205 -0.000215372 12 1 -0.000329726 0.000145684 -0.000240544 13 6 0.006955079 -0.002258509 0.003971142 14 1 0.000881954 -0.000246167 0.000476837 15 6 0.004559528 -0.000674684 0.004557126 16 1 0.000463886 -0.000033818 0.000423508 17 8 -0.007773877 0.001091015 -0.005214591 18 16 -0.005383588 0.002270714 -0.006251828 19 8 -0.001728551 0.001211241 0.000503802 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773877 RMS 0.002265812 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= -0.0004340742 Current lowest Hessian eigenvalue = 0.0000523302 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001596 at pt 45 Maximum DWI gradient std dev = 0.007489350 at pt 47 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.52497 # 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 0.839557 0.792418 0.710180 2 6 0 1.488190 -0.016941 -0.356475 3 6 0 2.445348 0.458718 -1.167729 4 1 0 2.920556 -0.134835 -1.935578 5 6 0 0.458276 -2.062625 0.587606 6 6 0 -0.174586 -1.271842 1.617112 7 1 0 0.312777 -3.139383 0.601285 8 1 0 -0.755920 -1.795797 2.375906 9 6 0 1.161609 2.070600 0.964694 10 1 0 0.700334 2.654877 1.747674 11 1 0 1.900473 2.624836 0.404390 12 1 0 2.818091 1.472070 -1.125619 13 6 0 1.085436 -1.438865 -0.444541 14 1 0 1.394305 -1.981099 -1.338829 15 6 0 -0.142081 0.086398 1.560041 16 1 0 -0.702310 0.700704 2.266198 17 8 0 -0.856172 -0.786902 -1.258736 18 16 0 -1.602600 0.136865 -0.461887 19 8 0 -1.854567 1.524967 -0.610736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487798 0.000000 3 C 2.493284 1.341840 0.000000 4 H 3.491474 2.135214 1.080611 0.000000 5 C 2.882996 2.477263 3.658801 4.018165 0.000000 6 C 2.472282 2.869608 4.196931 4.847092 1.444208 7 H 3.968428 3.471102 4.541322 4.718421 1.086631 8 H 3.466850 3.958063 5.280938 5.904589 2.177955 9 C 1.342476 2.491981 2.965363 4.045914 4.209562 10 H 2.136476 3.490956 4.045710 5.126229 4.864070 11 H 2.139348 2.779907 2.731395 3.759229 4.907728 12 H 2.783286 2.139480 1.080552 1.802408 4.582350 13 C 2.524374 1.480484 2.444010 2.700250 1.359313 14 H 3.492647 2.198124 2.662081 2.468652 2.143349 15 C 1.477952 2.518233 3.778113 4.652746 2.434000 16 H 2.192477 3.491664 4.664564 5.610544 3.435202 17 O 3.040786 2.627346 3.529857 3.891913 2.600812 18 S 2.787046 3.096410 4.121613 4.764927 3.191614 19 O 3.088649 3.690007 4.465019 5.226083 4.433518 6 7 8 9 10 6 C 0.000000 7 H 2.181087 0.000000 8 H 1.090067 2.469132 0.000000 9 C 3.658275 5.291172 4.540645 0.000000 10 H 4.025128 5.919279 4.724813 1.080376 0.000000 11 H 4.578282 5.982121 5.521350 1.080296 1.801568 12 H 4.899769 5.524880 5.976051 2.733419 3.760284 13 C 2.421976 2.140682 3.387169 3.782604 4.659704 14 H 3.420826 2.505069 4.296168 4.666543 5.612519 15 C 1.359826 3.395846 2.141282 2.447673 2.709605 16 H 2.142601 4.306809 2.499485 2.654189 2.460706 17 O 2.995034 3.218740 3.773399 4.144924 4.827738 18 S 2.888930 3.941169 3.536257 3.662692 4.065225 19 O 3.950669 5.284178 4.599405 3.446304 3.655997 11 12 13 14 15 11 H 0.000000 12 H 2.124105 0.000000 13 C 4.230679 3.455359 0.000000 14 H 4.950723 3.741257 1.090490 0.000000 15 C 3.457055 4.230304 2.802066 3.877946 0.000000 16 H 3.734045 4.949005 3.888688 4.958233 1.090819 17 O 4.690953 4.315192 2.204045 2.548954 3.036129 18 S 4.383145 4.665386 3.115890 3.773094 2.494765 19 O 4.042341 4.701237 4.177983 4.835058 3.116787 16 17 18 19 16 H 0.000000 17 O 3.829073 0.000000 18 S 2.927607 1.430199 0.000000 19 O 3.206845 2.600276 1.418616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755059 1.0611145 0.9126178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0264116461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300424516371E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.51D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 0.001585593 -0.000790881 0.001260363 2 6 0.001992595 -0.000940509 0.001485100 3 6 -0.000557643 0.000815337 -0.000441130 4 1 0.000040187 0.000084379 0.000008640 5 6 0.000562339 -0.000580975 0.000376607 6 6 -0.000098970 -0.000267866 0.000644837 7 1 -0.000171799 0.000003047 -0.000045638 8 1 -0.000175643 -0.000036455 -0.000120470 9 6 -0.000255160 0.000101390 -0.000860220 10 1 0.000003169 0.000020779 -0.000066882 11 1 -0.000196195 0.000056126 -0.000224559 12 1 -0.000336300 0.000141708 -0.000239166 13 6 0.006438096 -0.002055028 0.003854013 14 1 0.000868878 -0.000234601 0.000503715 15 6 0.004398992 -0.000741264 0.004257301 16 1 0.000482185 -0.000046877 0.000426867 17 8 -0.007426932 0.000877385 -0.005140021 18 16 -0.005366681 0.002313702 -0.006243055 19 8 -0.001786714 0.001280603 0.000563699 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426932 RMS 0.002200887 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 = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005974507 at pt 47 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.83002 # 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 0.844761 0.789826 0.714251 2 6 0 1.494443 -0.019894 -0.351570 3 6 0 2.443649 0.461267 -1.169251 4 1 0 2.921716 -0.131662 -1.935783 5 6 0 0.460168 -2.064447 0.588590 6 6 0 -0.174953 -1.272471 1.619259 7 1 0 0.306723 -3.140350 0.599905 8 1 0 -0.762582 -1.797592 2.372262 9 6 0 1.160800 2.071015 0.961979 10 1 0 0.700159 2.655909 1.744907 11 1 0 1.893630 2.627276 0.395676 12 1 0 2.806213 1.478518 -1.134439 13 6 0 1.104908 -1.445103 -0.432469 14 1 0 1.425856 -1.989838 -1.321009 15 6 0 -0.128519 0.083855 1.572995 16 1 0 -0.684705 0.698871 2.281766 17 8 0 -0.873324 -0.784891 -1.270549 18 16 0 -1.608815 0.139513 -0.469260 19 8 0 -1.858813 1.528043 -0.609359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487853 0.000000 3 C 2.492383 1.342054 0.000000 4 H 3.490782 2.135259 1.080595 0.000000 5 C 2.882807 2.476656 3.661070 4.020863 0.000000 6 C 2.472231 2.870540 4.199847 4.850683 1.446680 7 H 3.968481 3.471776 4.546208 4.724416 1.086848 8 H 3.468038 3.958994 5.284380 5.908352 2.178948 9 C 1.342645 2.491712 2.962960 4.043468 4.210980 10 H 2.136686 3.490848 4.043331 5.123802 4.865843 11 H 2.139588 2.779430 2.728206 3.755582 4.909612 12 H 2.781950 2.139827 1.080492 1.802268 4.585342 13 C 2.525381 1.479697 2.443220 2.699236 1.357143 14 H 3.493778 2.196633 2.658355 2.463405 2.141189 15 C 1.477535 2.519667 3.778677 4.654235 2.435325 16 H 2.191949 3.492817 4.663965 5.611041 3.437078 17 O 3.061206 2.652558 3.544782 3.907886 2.621424 18 S 2.800650 3.109578 4.125043 4.769690 3.202683 19 O 3.099390 3.702282 4.467960 5.231394 4.440579 6 7 8 9 10 6 C 0.000000 7 H 2.181757 0.000000 8 H 1.089988 2.467318 0.000000 9 C 3.659939 5.293285 4.544713 0.000000 10 H 4.026634 5.921354 4.729361 1.080401 0.000000 11 H 4.580853 5.985439 5.526464 1.080354 1.801559 12 H 4.902871 5.530763 5.980480 2.730093 3.756640 13 C 2.424342 2.139335 3.387961 3.782948 4.660803 14 H 3.423796 2.503207 4.297263 4.666135 5.613327 15 C 1.357909 3.395855 2.140258 2.446322 2.707716 16 H 2.141250 4.307110 2.499316 2.651510 2.456840 17 O 3.012714 3.230989 3.782578 4.156687 4.838174 18 S 2.900271 3.945871 3.541572 3.667413 4.070153 19 O 3.955377 5.286374 4.599090 3.447026 3.655543 11 12 13 14 15 11 H 0.000000 12 H 2.119836 0.000000 13 C 4.229914 3.454672 0.000000 14 H 4.948086 3.737604 1.090526 0.000000 15 C 3.456032 4.229413 2.807301 3.884783 0.000000 16 H 3.731473 4.946192 3.894407 4.966247 1.090845 17 O 4.698427 4.322099 2.247589 2.596280 3.065159 18 S 4.382259 4.661316 3.142714 3.803793 2.522931 19 O 4.037231 4.694745 4.201729 4.865283 3.137239 16 17 18 19 16 H 0.000000 17 O 3.854357 0.000000 18 S 2.955504 1.427423 0.000000 19 O 3.228725 2.599620 1.417794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716667 1.0537264 0.9078682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5491645958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170436405483E-02 A.U. after 14 cycles NFock= 13 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=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001717269 -0.000793918 0.001362940 2 6 0.002091794 -0.000905767 0.001555670 3 6 -0.000578682 0.000798168 -0.000460226 4 1 0.000021640 0.000090702 -0.000009854 5 6 0.000536948 -0.000552919 0.000441195 6 6 -0.000053386 -0.000317972 0.000601369 7 1 -0.000135448 -0.000003149 -0.000034634 8 1 -0.000153251 -0.000031508 -0.000099685 9 6 -0.000255770 0.000112166 -0.000881830 10 1 -0.000008650 0.000028577 -0.000080897 11 1 -0.000195277 0.000051516 -0.000223433 12 1 -0.000329893 0.000130889 -0.000228664 13 6 0.005863943 -0.001842295 0.003664609 14 1 0.000825036 -0.000215046 0.000509897 15 6 0.004145975 -0.000777170 0.003899244 16 1 0.000479282 -0.000057058 0.000412828 17 8 -0.006977928 0.000709150 -0.004929848 18 16 -0.005203182 0.002289382 -0.006101235 19 8 -0.001790421 0.001286251 0.000602555 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977928 RMS 0.002096543 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 = 0.000000517 at pt 34 Maximum DWI gradient std dev = 0.005108345 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 2.13508 # 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 0.850595 0.787085 0.718830 2 6 0 1.501289 -0.022899 -0.346203 3 6 0 2.441806 0.463853 -1.170908 4 1 0 2.922216 -0.128144 -1.936665 5 6 0 0.462061 -2.066295 0.589920 6 6 0 -0.175157 -1.273366 1.621354 7 1 0 0.301680 -3.141401 0.598839 8 1 0 -0.768711 -1.799244 2.369056 9 6 0 1.159948 2.071488 0.959094 10 1 0 0.699520 2.657269 1.741507 11 1 0 1.886555 2.629691 0.386619 12 1 0 2.794065 1.484894 -1.143307 13 6 0 1.123645 -1.450951 -0.420419 14 1 0 1.457535 -1.998522 -1.302486 15 6 0 -0.115064 0.081160 1.585489 16 1 0 -0.666456 0.696667 2.297608 17 8 0 -0.890311 -0.783163 -1.282488 18 16 0 -1.615159 0.142279 -0.476829 19 8 0 -1.863276 1.531263 -0.607825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487875 0.000000 3 C 2.491494 1.342251 0.000000 4 H 3.490116 2.135341 1.080573 0.000000 5 C 2.882595 2.476244 3.663543 4.023981 0.000000 6 C 2.472281 2.871484 4.202755 4.854354 1.448668 7 H 3.968464 3.472351 4.550824 4.730297 1.087039 8 H 3.469077 3.959916 5.287757 5.912254 2.179780 9 C 1.342802 2.491339 2.960500 4.040964 4.212432 10 H 2.136886 3.490655 4.040891 5.121314 4.867709 11 H 2.139807 2.778794 2.724895 3.751786 4.911496 12 H 2.780569 2.140113 1.080450 1.802147 4.588383 13 C 2.526114 1.479005 2.442797 2.698830 1.355406 14 H 3.494810 2.195330 2.655069 2.458818 2.139337 15 C 1.477134 2.520885 3.779122 4.655583 2.436348 16 H 2.191383 3.493799 4.663271 5.611412 3.438561 17 O 3.082484 2.678503 3.559565 3.923310 2.642206 18 S 2.815194 3.123555 4.128453 4.774099 3.214125 19 O 3.111095 3.715395 4.471036 5.236448 4.447945 6 7 8 9 10 6 C 0.000000 7 H 2.182307 0.000000 8 H 1.089913 2.465926 0.000000 9 C 3.661849 5.295339 4.548657 0.000000 10 H 4.028571 5.923558 4.733923 1.080419 0.000000 11 H 4.583566 5.988519 5.531361 1.080405 1.801536 12 H 4.905877 5.536213 5.984615 2.726631 3.752830 13 C 2.426368 2.138254 3.388729 3.783114 4.661682 14 H 3.426424 2.501442 4.298384 4.665649 5.613989 15 C 1.356332 3.395887 2.139427 2.445288 2.706331 16 H 2.140028 4.307420 2.499026 2.649057 2.453385 17 O 3.030519 3.243689 3.792226 4.168607 4.848575 18 S 2.912049 3.951441 3.547541 3.672184 4.074791 19 O 3.960421 5.289316 4.599149 3.447747 3.654473 11 12 13 14 15 11 H 0.000000 12 H 2.115374 0.000000 13 C 4.229064 3.454281 0.000000 14 H 4.945451 3.734412 1.090577 0.000000 15 C 3.455254 4.228454 2.811660 3.890828 0.000000 16 H 3.729118 4.943318 3.899281 4.973535 1.090869 17 O 4.705792 4.328750 2.290223 2.643838 3.094083 18 S 4.381183 4.657044 3.169008 3.834865 2.550916 19 O 4.031959 4.688253 4.224976 4.895888 3.157478 16 17 18 19 16 H 0.000000 17 O 3.880347 0.000000 18 S 2.984105 1.425109 0.000000 19 O 3.251226 2.599692 1.417039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678617 1.0462828 0.9030121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0697386180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478429606687E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.43D-02 Max=1.56D-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=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 0.001781854 -0.000769393 0.001412417 2 6 0.002121547 -0.000854492 0.001573401 3 6 -0.000586569 0.000744716 -0.000459876 4 1 0.000003276 0.000091372 -0.000025430 5 6 0.000532018 -0.000517471 0.000482172 6 6 -0.000001137 -0.000339490 0.000556228 7 1 -0.000104229 -0.000006947 -0.000025242 8 1 -0.000132182 -0.000026562 -0.000083296 9 6 -0.000253055 0.000111050 -0.000867516 10 1 -0.000019816 0.000033635 -0.000090608 11 1 -0.000188289 0.000044923 -0.000214390 12 1 -0.000314679 0.000115976 -0.000212951 13 6 0.005300169 -0.001640984 0.003438746 14 1 0.000764333 -0.000192224 0.000500424 15 6 0.003846542 -0.000785511 0.003528900 16 1 0.000461403 -0.000064034 0.000387997 17 8 -0.006497395 0.000585077 -0.004653645 18 16 -0.004958768 0.002220933 -0.005868150 19 8 -0.001755023 0.001249427 0.000620820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497395 RMS 0.001972734 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733693 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 2.44015 # 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 0.856964 0.784243 0.723838 2 6 0 1.508629 -0.025935 -0.340447 3 6 0 2.439838 0.466388 -1.172665 4 1 0 2.922030 -0.124437 -1.938173 5 6 0 0.464058 -2.068153 0.591549 6 6 0 -0.175161 -1.274445 1.623413 7 1 0 0.297543 -3.142514 0.598067 8 1 0 -0.774356 -1.800765 2.366185 9 6 0 1.159054 2.071990 0.956110 10 1 0 0.698401 2.658893 1.737565 11 1 0 1.879367 2.632022 0.377412 12 1 0 2.781812 1.491057 -1.152127 13 6 0 1.141768 -1.456475 -0.408388 14 1 0 1.488997 -2.007045 -1.283482 15 6 0 -0.101756 0.078341 1.597546 16 1 0 -0.647870 0.694143 2.313496 17 8 0 -0.907207 -0.781624 -1.294528 18 16 0 -1.621611 0.145145 -0.484572 19 8 0 -1.867926 1.534581 -0.606156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.490632 1.342430 0.000000 4 H 3.489484 2.135447 1.080548 0.000000 5 C 2.882368 2.475965 3.666069 4.027301 0.000000 6 C 2.472391 2.872399 4.205565 4.857984 1.450281 7 H 3.968399 3.472838 4.555117 4.735951 1.087207 8 H 3.469983 3.960796 5.290982 5.916151 2.180481 9 C 1.342945 2.490894 2.958049 4.038471 4.213872 10 H 2.137077 3.490402 4.038456 5.118838 4.869624 11 H 2.140001 2.778039 2.721550 3.747952 4.913309 12 H 2.779185 2.140346 1.080423 1.802040 4.591336 13 C 2.526632 1.478394 2.442645 2.698871 1.353999 14 H 3.495724 2.194196 2.652216 2.454876 2.137750 15 C 1.476756 2.521911 3.779465 4.656792 2.437132 16 H 2.190812 3.494627 4.662525 5.611680 3.439734 17 O 3.104520 2.705106 3.574227 3.938176 2.663233 18 S 2.830554 3.138223 4.131833 4.778107 3.225948 19 O 3.123606 3.729201 4.474238 5.241211 4.455596 6 7 8 9 10 6 C 0.000000 7 H 2.182765 0.000000 8 H 1.089843 2.464853 0.000000 9 C 3.663885 5.297306 4.552431 0.000000 10 H 4.030793 5.925830 4.738431 1.080430 0.000000 11 H 4.586293 5.991337 5.535979 1.080452 1.801505 12 H 4.908697 5.541186 5.988401 2.723140 3.748968 13 C 2.428096 2.137379 3.389442 3.783150 4.662397 14 H 3.428726 2.499816 4.299464 4.665101 5.614512 15 C 1.355023 3.395924 2.138746 2.444529 2.705385 16 H 2.138928 4.307719 2.498668 2.646873 2.450385 17 O 3.048466 3.256860 3.802251 4.180661 4.858881 18 S 2.924219 3.957772 3.554043 3.677010 4.079127 19 O 3.965736 5.292884 4.599482 3.448492 3.652827 11 12 13 14 15 11 H 0.000000 12 H 2.110852 0.000000 13 C 4.228161 3.454105 0.000000 14 H 4.942863 3.731667 1.090635 0.000000 15 C 3.454687 4.227462 2.815277 3.896107 0.000000 16 H 3.727026 4.940479 3.903411 4.980047 1.090889 17 O 4.713105 4.335230 2.332159 2.691388 3.122880 18 S 4.380002 4.652660 3.194880 3.866014 2.578689 19 O 4.026660 4.681885 4.247798 4.926542 3.177467 16 17 18 19 16 H 0.000000 17 O 3.906787 0.000000 18 S 3.013098 1.423131 0.000000 19 O 3.274025 2.600316 1.416328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641287 1.0387901 0.8980688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5899913944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.665679832935E-03 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 0.001789511 -0.000725454 0.001416332 2 6 0.002096462 -0.000793746 0.001549180 3 6 -0.000580225 0.000665429 -0.000443245 4 1 -0.000012616 0.000087133 -0.000036643 5 6 0.000545711 -0.000477829 0.000507203 6 6 0.000056471 -0.000339428 0.000513128 7 1 -0.000077402 -0.000009009 -0.000016955 8 1 -0.000112534 -0.000021890 -0.000070374 9 6 -0.000245995 0.000099802 -0.000823316 10 1 -0.000029099 0.000035622 -0.000095511 11 1 -0.000177259 0.000037550 -0.000199753 12 1 -0.000294086 0.000099047 -0.000194921 13 6 0.004775319 -0.001458242 0.003197470 14 1 0.000696595 -0.000169083 0.000480221 15 6 0.003528742 -0.000771176 0.003168756 16 1 0.000433884 -0.000067983 0.000357302 17 8 -0.006023702 0.000498220 -0.004355372 18 16 -0.004677393 0.002124122 -0.005573931 19 8 -0.001692383 0.001186916 0.000620429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023702 RMS 0.001841179 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004682978 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.74523 # 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 0.863768 0.781346 0.729192 2 6 0 1.516371 -0.028981 -0.334375 3 6 0 2.437778 0.468792 -1.174484 4 1 0 2.921200 -0.120704 -1.940202 5 6 0 0.466255 -2.070011 0.593453 6 6 0 -0.174919 -1.275646 1.625452 7 1 0 0.294263 -3.143670 0.597594 8 1 0 -0.779529 -1.802167 2.363583 9 6 0 1.158132 2.072491 0.953109 10 1 0 0.696828 2.660692 1.733212 11 1 0 1.872168 2.634225 0.368235 12 1 0 2.769588 1.496893 -1.160842 13 6 0 1.159385 -1.461730 -0.396379 14 1 0 1.520021 -2.015345 -1.264171 15 6 0 -0.088629 0.075429 1.609189 16 1 0 -0.629199 0.691354 2.329254 17 8 0 -0.924088 -0.780196 -1.306679 18 16 0 -1.628167 0.148094 -0.492463 19 8 0 -1.872737 1.537962 -0.604377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487848 0.000000 3 C 2.489815 1.342592 0.000000 4 H 3.488894 2.135565 1.080522 0.000000 5 C 2.882131 2.475765 3.668518 4.030627 0.000000 6 C 2.472522 2.873248 4.208193 4.861453 1.451600 7 H 3.968300 3.473241 4.559035 4.741258 1.087356 8 H 3.470763 3.961605 5.293981 5.919904 2.181073 9 C 1.343073 2.490408 2.955672 4.036058 4.215255 10 H 2.137257 3.490115 4.036090 5.116440 4.871526 11 H 2.140169 2.777214 2.718271 3.744194 4.914993 12 H 2.777838 2.140536 1.080405 1.801946 4.594094 13 C 2.526992 1.477854 2.442673 2.699209 1.352850 14 H 3.496519 2.193212 2.649767 2.451527 2.136394 15 C 1.476405 2.522769 3.779722 4.657865 2.437731 16 H 2.190262 3.495321 4.661766 5.611865 3.440663 17 O 3.127237 2.732314 3.588815 3.952533 2.684618 18 S 2.846610 3.153484 4.135203 4.781729 3.238180 19 O 3.136772 3.743563 4.477576 5.245706 4.463535 6 7 8 9 10 6 C 0.000000 7 H 2.183149 0.000000 8 H 1.089777 2.464016 0.000000 9 C 3.665936 5.299151 4.555978 0.000000 10 H 4.033151 5.928095 4.742795 1.080436 0.000000 11 H 4.588927 5.993869 5.540260 1.080495 1.801467 12 H 4.911265 5.545643 5.991794 2.719723 3.745171 13 C 2.429567 2.136666 3.390085 3.783099 4.662990 14 H 3.430728 2.498353 4.300462 4.664516 5.614916 15 C 1.353925 3.395958 2.138181 2.443994 2.704793 16 H 2.137942 4.307997 2.498283 2.644970 2.447838 17 O 3.066613 3.270573 3.812629 4.192864 4.869088 18 S 2.936755 3.964805 3.560997 3.681907 4.083182 19 O 3.971286 5.297009 4.600038 3.449297 3.650686 11 12 13 14 15 11 H 0.000000 12 H 2.106411 0.000000 13 C 4.227238 3.454071 0.000000 14 H 4.940371 3.729332 1.090693 0.000000 15 C 3.454291 4.226468 2.818279 3.900678 0.000000 16 H 3.725209 4.937755 3.906901 4.985787 1.090905 17 O 4.720451 4.341619 2.373604 2.738808 3.151566 18 S 4.378812 4.648251 3.220437 3.897062 2.606223 19 O 4.021453 4.675738 4.270267 4.957028 3.197173 16 17 18 19 16 H 0.000000 17 O 3.933500 0.000000 18 S 3.042228 1.421407 0.000000 19 O 3.296866 2.601350 1.415652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604961 1.0312435 0.8930492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1108229589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172576327947E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.86D-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 0.001751912 -0.000669339 0.001383419 2 6 0.002030169 -0.000728323 0.001493088 3 6 -0.000559331 0.000570557 -0.000413701 4 1 -0.000024731 0.000079167 -0.000043123 5 6 0.000574244 -0.000436772 0.000523013 6 6 0.000117802 -0.000325079 0.000474692 7 1 -0.000053881 -0.000010014 -0.000009186 8 1 -0.000094070 -0.000017694 -0.000059754 9 6 -0.000233358 0.000080920 -0.000756116 10 1 -0.000035809 0.000034778 -0.000095795 11 1 -0.000163701 0.000030250 -0.000181515 12 1 -0.000270596 0.000081577 -0.000176374 13 6 0.004297953 -0.001294887 0.002953141 14 1 0.000627955 -0.000147183 0.000453335 15 6 0.003209287 -0.000739602 0.002828606 16 1 0.000400731 -0.000069317 0.000324019 17 8 -0.005576402 0.000440860 -0.004060241 18 16 -0.004386667 0.002009551 -0.005241694 19 8 -0.001611506 0.001110551 0.000604187 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576402 RMS 0.001708796 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004813405 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.05032 # 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 0.870912 0.778431 0.734807 2 6 0 1.524426 -0.032018 -0.328057 3 6 0 2.435669 0.470995 -1.176322 4 1 0 2.919820 -0.117104 -1.942616 5 6 0 0.468749 -2.071860 0.595628 6 6 0 -0.174381 -1.276918 1.627493 7 1 0 0.291849 -3.144860 0.597460 8 1 0 -0.784204 -1.803457 2.361219 9 6 0 1.157202 2.072959 0.950172 10 1 0 0.694858 2.662568 1.728597 11 1 0 1.865049 2.636276 0.359255 12 1 0 2.757508 1.502317 -1.169415 13 6 0 1.176590 -1.466756 -0.384399 14 1 0 1.550475 -2.023391 -1.244688 15 6 0 -0.075716 0.072459 1.620427 16 1 0 -0.610649 0.688350 2.344737 17 8 0 -0.941033 -0.778813 -1.318973 18 16 0 -1.634832 0.151113 -0.500474 19 8 0 -1.877683 1.541383 -0.602518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487813 0.000000 3 C 2.489055 1.342736 0.000000 4 H 3.488352 2.135688 1.080495 0.000000 5 C 2.881885 2.475601 3.670789 4.033794 0.000000 6 C 2.472647 2.874004 4.210575 4.864661 1.452686 7 H 3.968172 3.473560 4.562530 4.746106 1.087487 8 H 3.471422 3.962319 5.296688 5.923391 2.181569 9 C 1.343186 2.489910 2.953429 4.033784 4.216538 10 H 2.137425 3.489814 4.033853 5.114180 4.873351 11 H 2.140312 2.776367 2.715151 3.740622 4.916510 12 H 2.776566 2.140691 1.080395 1.801863 4.596578 13 C 2.527237 1.477375 2.442806 2.699712 1.351903 14 H 3.497201 2.192364 2.647679 2.448701 2.135238 15 C 1.476083 2.523482 3.779906 4.658802 2.438188 16 H 2.189751 3.495898 4.661025 5.611983 3.441401 17 O 3.150582 2.760092 3.603399 3.966481 2.706502 18 S 2.863250 3.169255 4.138607 4.785035 3.250862 19 O 3.150446 3.758359 4.481070 5.249997 4.471780 6 7 8 9 10 6 C 0.000000 7 H 2.183471 0.000000 8 H 1.089716 2.463350 0.000000 9 C 3.667909 5.300838 4.559245 0.000000 10 H 4.035511 5.930270 4.746916 1.080438 0.000000 11 H 4.591383 5.996102 5.544153 1.080535 1.801426 12 H 4.913534 5.549557 5.994768 2.716479 3.741548 13 C 2.430817 2.136083 3.390648 3.782993 4.663489 14 H 3.432459 2.497067 4.301356 4.663921 5.615222 15 C 1.352998 3.395985 2.137707 2.443631 2.704468 16 H 2.137065 4.308245 2.497898 2.643342 2.445713 17 O 3.085049 3.284949 3.823389 4.205260 4.879234 18 S 2.949650 3.972531 3.568361 3.686912 4.087006 19 O 3.977060 5.301669 4.600803 3.450210 3.648166 11 12 13 14 15 11 H 0.000000 12 H 2.102184 0.000000 13 C 4.226330 3.454120 0.000000 14 H 4.938025 3.727360 1.090748 0.000000 15 C 3.454024 4.225502 2.820777 3.904609 0.000000 16 H 3.723659 4.935209 3.909845 4.990788 1.090917 17 O 4.727936 4.348003 2.414751 2.786056 3.180174 18 S 4.377709 4.643908 3.245777 3.927914 2.633486 19 O 4.016446 4.669892 4.292442 4.987210 3.216567 16 17 18 19 16 H 0.000000 17 O 3.960365 0.000000 18 S 3.071286 1.419880 0.000000 19 O 3.319541 2.602678 1.415005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569843 1.0236308 0.8879576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6324501630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270296065088E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.67D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-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 0.001680414 -0.000607008 0.001322403 2 6 0.001934389 -0.000661540 0.001413996 3 6 -0.000524585 0.000469173 -0.000374488 4 1 -0.000032612 0.000068794 -0.000045272 5 6 0.000613278 -0.000396733 0.000534746 6 6 0.000181043 -0.000302881 0.000442716 7 1 -0.000032784 -0.000010524 -0.000001509 8 1 -0.000076583 -0.000014120 -0.000050498 9 6 -0.000214174 0.000057148 -0.000672919 10 1 -0.000039718 0.000031696 -0.000092108 11 1 -0.000148645 0.000023499 -0.000161277 12 1 -0.000245857 0.000064578 -0.000158263 13 6 0.003867418 -0.001149210 0.002712925 14 1 0.000561830 -0.000127191 0.000422717 15 6 0.002897923 -0.000695883 0.002511901 16 1 0.000364718 -0.000068483 0.000290178 17 8 -0.005163988 0.000406029 -0.003780959 18 16 -0.004102814 0.001884484 -0.004889580 19 8 -0.001519252 0.001028173 0.000575290 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163988 RMS 0.001579708 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026029 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.35540 # 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 0.878303 0.775532 0.740602 2 6 0 1.532716 -0.035029 -0.321565 3 6 0 2.433566 0.472939 -1.178135 4 1 0 2.918020 -0.113773 -1.945264 5 6 0 0.471635 -2.073696 0.598088 6 6 0 -0.173495 -1.278229 1.629567 7 1 0 0.290348 -3.146084 0.597726 8 1 0 -0.788330 -1.804651 2.359096 9 6 0 1.156298 2.073366 0.947374 10 1 0 0.692575 2.664422 1.723881 11 1 0 1.858100 2.638156 0.350620 12 1 0 2.745670 1.507265 -1.177818 13 6 0 1.193450 -1.471584 -0.372459 14 1 0 1.580275 -2.031165 -1.225143 15 6 0 -0.063054 0.069462 1.631261 16 1 0 -0.592400 0.685184 2.359817 17 8 0 -0.958121 -0.777416 -1.331455 18 16 0 -1.641622 0.154188 -0.508579 19 8 0 -1.882742 1.544827 -0.600609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487771 0.000000 3 C 2.488365 1.342861 0.000000 4 H 3.487863 2.135806 1.080469 0.000000 5 C 2.881629 2.475442 3.672804 4.036674 0.000000 6 C 2.472746 2.874651 4.212665 4.867529 1.453585 7 H 3.968019 3.473793 4.565566 4.750407 1.087604 8 H 3.471964 3.962923 5.299060 5.926518 2.181982 9 C 1.343283 2.489422 2.951368 4.031699 4.217687 10 H 2.137577 3.489515 4.031792 5.112103 4.875036 11 H 2.140434 2.775541 2.712273 3.737330 4.917832 12 H 2.775397 2.140817 1.080389 1.801789 4.598734 13 C 2.527400 1.476950 2.442984 2.700279 1.351116 14 H 3.497780 2.191638 2.645912 2.446329 2.134259 15 C 1.475791 2.524069 3.780028 4.659603 2.438537 16 H 2.189289 3.496374 4.660325 5.612050 3.441987 17 O 3.174512 2.788420 3.618071 3.980158 2.729043 18 S 2.880372 3.185466 4.142108 4.788131 3.264051 19 O 3.164495 3.773481 4.484751 5.254176 4.480365 6 7 8 9 10 6 C 0.000000 7 H 2.183742 0.000000 8 H 1.089658 2.462806 0.000000 9 C 3.669731 5.302337 4.562187 0.000000 10 H 4.037756 5.932284 4.750704 1.080439 0.000000 11 H 4.593600 5.998029 5.547622 1.080570 1.801383 12 H 4.915477 5.552911 5.997308 2.713488 3.738190 13 C 2.431878 2.135604 3.391132 3.782857 4.663910 14 H 3.433947 2.495959 4.302135 4.663342 5.615450 15 C 1.352210 3.396001 2.137304 2.443389 2.704324 16 H 2.136291 4.308459 2.497532 2.641967 2.443964 17 O 3.103885 3.300152 3.834607 4.217913 4.889389 18 S 2.962919 3.980982 3.576132 3.692072 4.090675 19 O 3.983071 5.306879 4.601803 3.451285 3.645408 11 12 13 14 15 11 H 0.000000 12 H 2.098290 0.000000 13 C 4.225467 3.454205 0.000000 14 H 4.935867 3.725704 1.090796 0.000000 15 C 3.453847 4.224586 2.822856 3.907967 0.000000 16 H 3.722355 4.932889 3.912319 4.995098 1.090924 17 O 4.735675 4.354474 2.455769 2.833133 3.208743 18 S 4.376800 4.639723 3.270978 3.958516 2.660445 19 O 4.011746 4.664416 4.314365 5.016995 3.235615 16 17 18 19 16 H 0.000000 17 O 3.987285 0.000000 18 S 3.100084 1.418515 0.000000 19 O 3.341869 2.604203 1.414385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536077 1.0159358 0.8827927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1546383483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360038230963E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.71D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001585145 -0.000543067 0.001241386 2 6 0.001818787 -0.000595750 0.001319525 3 6 -0.000477664 0.000368621 -0.000328572 4 1 -0.000036415 0.000057258 -0.000043918 5 6 0.000658596 -0.000359674 0.000545803 6 6 0.000244336 -0.000277892 0.000418166 7 1 -0.000013559 -0.000010950 0.000006287 8 1 -0.000059995 -0.000011273 -0.000041950 9 6 -0.000188007 0.000031086 -0.000580272 10 1 -0.000040934 0.000027121 -0.000085347 11 1 -0.000132750 0.000017518 -0.000140293 12 1 -0.000220903 0.000048740 -0.000140985 13 6 0.003479447 -0.001018860 0.002480826 14 1 0.000499888 -0.000109293 0.000390331 15 6 0.002600185 -0.000644340 0.002219256 16 1 0.000327683 -0.000065901 0.000257001 17 8 -0.004788467 0.000387782 -0.003522459 18 16 -0.003834488 0.001754103 -0.004531776 19 8 -0.001420886 0.000944771 0.000536990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788467 RMS 0.001456372 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257263 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.66049 # 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 0.885856 0.772677 0.746498 2 6 0 1.541165 -0.037997 -0.314965 3 6 0 2.431532 0.474580 -1.179879 4 1 0 2.915952 -0.110819 -1.947998 5 6 0 0.475001 -2.075522 0.600860 6 6 0 -0.172204 -1.279560 1.631711 7 1 0 0.289839 -3.147352 0.598473 8 1 0 -0.791837 -1.805764 2.357245 9 6 0 1.155462 2.073684 0.944790 10 1 0 0.690084 2.666167 1.719215 11 1 0 1.851416 2.639853 0.342465 12 1 0 2.734171 1.511694 -1.186020 13 6 0 1.210011 -1.476234 -0.360574 14 1 0 1.609356 -2.038654 -1.205636 15 6 0 -0.050680 0.066466 1.641680 16 1 0 -0.574616 0.681908 2.374376 17 8 0 -0.975429 -0.775956 -1.344172 18 16 0 -1.648556 0.157307 -0.516754 19 8 0 -1.887893 1.548283 -0.598679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487725 0.000000 3 C 2.487751 1.342969 0.000000 4 H 3.487429 2.135917 1.080445 0.000000 5 C 2.881362 2.475267 3.674516 4.039180 0.000000 6 C 2.472805 2.875179 4.214438 4.870008 1.454333 7 H 3.967842 3.473941 4.568126 4.754105 1.087708 8 H 3.472394 3.963408 5.301068 5.929221 2.182324 9 C 1.343364 2.488965 2.949526 4.029838 4.218675 10 H 2.137711 3.489231 4.029943 5.110243 4.876535 11 H 2.140537 2.774771 2.709700 3.734388 4.918948 12 H 2.774354 2.140921 1.080385 1.801722 4.600533 13 C 2.527506 1.476574 2.443165 2.700835 1.350459 14 H 3.498265 2.191021 2.644425 2.444349 2.133436 15 C 1.475528 2.524548 3.780096 4.660270 2.438803 16 H 2.188882 3.496762 4.659682 5.612076 3.442451 17 O 3.198991 2.817285 3.632935 3.993728 2.752411 18 S 2.897884 3.202059 4.145783 4.791147 3.277816 19 O 3.178796 3.788828 4.488659 5.258346 4.489334 6 7 8 9 10 6 C 0.000000 7 H 2.183967 0.000000 8 H 1.089604 2.462348 0.000000 9 C 3.671348 5.303626 4.564769 0.000000 10 H 4.039796 5.934076 4.754087 1.080439 0.000000 11 H 4.595541 5.999650 5.550644 1.080600 1.801340 12 H 4.917084 5.555707 5.999415 2.710812 3.735169 13 C 2.432776 2.135209 3.391537 3.782707 4.664261 14 H 3.435217 2.495024 4.302800 4.662796 5.615617 15 C 1.351538 3.396006 2.136959 2.443226 2.704290 16 H 2.135612 4.308635 2.497196 2.640819 2.442537 17 O 3.123246 3.316368 3.846388 4.230897 4.899641 18 S 2.976593 3.990223 3.584339 3.697449 4.094286 19 O 3.989351 5.312690 4.603092 3.452586 3.642563 11 12 13 14 15 11 H 0.000000 12 H 2.094819 0.000000 13 C 4.224671 3.454293 0.000000 14 H 4.933927 3.724320 1.090835 0.000000 15 C 3.453730 4.223738 2.824586 3.910813 0.000000 16 H 3.721269 4.930825 3.914386 4.998767 1.090926 17 O 4.743791 4.361134 2.496798 2.880055 3.237305 18 S 4.376197 4.635793 3.296097 3.988834 2.687061 19 O 4.007457 4.659376 4.336058 5.046312 3.254280 16 17 18 19 16 H 0.000000 17 O 4.014177 0.000000 18 S 3.128448 1.417286 0.000000 19 O 3.363682 2.605846 1.413792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503750 1.0081414 0.8775495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6768946648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442229690611E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-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=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474679 -0.000480875 0.001147524 2 6 0.001691108 -0.000532665 0.001216105 3 6 -0.000420991 0.000274357 -0.000278605 4 1 -0.000036685 0.000045596 -0.000040027 5 6 0.000706270 -0.000326959 0.000557993 6 6 0.000305886 -0.000253729 0.000401182 7 1 0.000004045 -0.000011542 0.000014253 8 1 -0.000044346 -0.000009206 -0.000033726 9 6 -0.000155074 0.000004959 -0.000483929 10 1 -0.000039773 0.000021784 -0.000076482 11 1 -0.000116449 0.000012368 -0.000119515 12 1 -0.000196370 0.000034516 -0.000124644 13 6 0.003128930 -0.000901595 0.002258911 14 1 0.000442795 -0.000093449 0.000357404 15 6 0.002319174 -0.000588417 0.001950246 16 1 0.000290846 -0.000061941 0.000225234 17 8 -0.004448079 0.000381135 -0.003285124 18 16 -0.003585500 0.001622260 -0.004179143 19 8 -0.001320466 0.000863403 0.000492344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448079 RMS 0.001340215 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005464392 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 3.96557 # 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 0.893492 0.769887 0.752423 2 6 0 1.549706 -0.040909 -0.308321 3 6 0 2.429634 0.475893 -1.181507 4 1 0 2.913777 -0.108317 -1.950675 5 6 0 0.478930 -2.077347 0.603981 6 6 0 -0.170454 -1.280901 1.633968 7 1 0 0.290419 -3.148682 0.599795 8 1 0 -0.794646 -1.806820 2.355714 9 6 0 1.154746 2.073891 0.942481 10 1 0 0.687503 2.667731 1.714741 11 1 0 1.845098 2.641355 0.334905 12 1 0 2.723106 1.515578 -1.193976 13 6 0 1.226295 -1.480719 -0.348768 14 1 0 1.637658 -2.045848 -1.186263 15 6 0 -0.038639 0.063497 1.651665 16 1 0 -0.557455 0.678574 2.388296 17 8 0 -0.993023 -0.774387 -1.357168 18 16 0 -1.655659 0.160456 -0.524979 19 8 0 -1.893118 1.551742 -0.596759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487678 0.000000 3 C 2.487217 1.343061 0.000000 4 H 3.487052 2.136015 1.080424 0.000000 5 C 2.881083 2.475063 3.675901 4.041266 0.000000 6 C 2.472818 2.875589 4.215884 4.872073 1.454956 7 H 3.967641 3.474008 4.570211 4.757177 1.087802 8 H 3.472718 3.963775 5.302706 5.931467 2.182602 9 C 1.343430 2.488550 2.947925 4.028222 4.219489 10 H 2.137826 3.488969 4.028328 5.108621 4.877812 11 H 2.140623 2.774083 2.707473 3.731842 4.919854 12 H 2.773448 2.141006 1.080382 1.801661 4.601965 13 C 2.527569 1.476239 2.443319 2.701331 1.349907 14 H 3.498664 2.190502 2.643185 2.442710 2.132749 15 C 1.475293 2.524932 3.780119 4.660808 2.439002 16 H 2.188530 3.497074 4.659106 5.612068 3.442815 17 O 3.223987 2.846671 3.648101 4.007367 2.776770 18 S 2.915704 3.218983 4.149716 4.794225 3.292230 19 O 3.193240 3.804309 4.492835 5.262616 4.498741 6 7 8 9 10 6 C 0.000000 7 H 2.184153 0.000000 8 H 1.089553 2.461952 0.000000 9 C 3.672729 5.304693 4.566977 0.000000 10 H 4.041572 5.935608 4.757018 1.080438 0.000000 11 H 4.597184 6.000977 5.553214 1.080625 1.801297 12 H 4.918358 5.557959 6.001101 2.708489 3.732528 13 C 2.433531 2.134886 3.391868 3.782552 4.664547 14 H 3.436294 2.494254 4.303352 4.662297 5.615732 15 C 1.350960 3.395998 2.136661 2.443111 2.704310 16 H 2.135023 4.308772 2.496899 2.639871 2.441381 17 O 3.143257 3.333797 3.858855 4.244289 4.910088 18 S 2.990718 4.000341 3.593036 3.703114 4.097948 19 O 3.995945 5.319169 4.604745 3.454183 3.639790 11 12 13 14 15 11 H 0.000000 12 H 2.091829 0.000000 13 C 4.223957 3.454362 0.000000 14 H 4.932226 3.723172 1.090866 0.000000 15 C 3.453646 4.222966 2.826020 3.913201 0.000000 16 H 3.720374 4.929029 3.916098 5.001846 1.090924 17 O 4.752403 4.368087 2.537941 2.926825 3.265880 18 S 4.376021 4.632223 3.321168 4.018832 2.713288 19 O 4.003687 4.654836 4.357528 5.075091 3.272518 16 17 18 19 16 H 0.000000 17 O 4.040954 0.000000 18 S 3.156211 1.416176 0.000000 19 O 3.384814 2.607541 1.413229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472908 1.0002323 0.8722209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1986350373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517363374399E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356004 -0.000422691 0.001046871 2 6 0.001557420 -0.000473493 0.001108993 3 6 -0.000357440 0.000190015 -0.000226923 4 1 -0.000034159 0.000034587 -0.000034521 5 6 0.000752764 -0.000299299 0.000571779 6 6 0.000364004 -0.000232627 0.000391212 7 1 0.000020077 -0.000012410 0.000022272 8 1 -0.000029741 -0.000007914 -0.000025658 9 6 -0.000116250 -0.000019479 -0.000388625 10 1 -0.000036671 0.000016307 -0.000066423 11 1 -0.000100062 0.000008030 -0.000099655 12 1 -0.000172661 0.000022185 -0.000109236 13 6 0.002811106 -0.000795662 0.002048178 14 1 0.000390690 -0.000079534 0.000324680 15 6 0.002056667 -0.000530774 0.001704261 16 1 0.000255048 -0.000056940 0.000195356 17 8 -0.004139035 0.000381984 -0.003066870 18 16 -0.003356662 0.001491883 -0.003839761 19 8 -0.001221099 0.000785834 0.000444070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139035 RMS 0.001231983 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005615693 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.27065 # 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 0.901140 0.767179 0.758313 2 6 0 1.558274 -0.043751 -0.301693 3 6 0 2.427940 0.476865 -1.182974 4 1 0 2.911652 -0.106311 -1.953171 5 6 0 0.483495 -2.079183 0.607493 6 6 0 -0.168193 -1.282254 1.636384 7 1 0 0.292183 -3.150100 0.601789 8 1 0 -0.796674 -1.807847 2.354567 9 6 0 1.154210 2.073971 0.940503 10 1 0 0.684957 2.669062 1.710578 11 1 0 1.839255 2.642648 0.328039 12 1 0 2.712571 1.518909 -1.201632 13 6 0 1.242303 -1.485041 -0.337072 14 1 0 1.665111 -2.052733 -1.167129 15 6 0 -0.026975 0.060577 1.661192 16 1 0 -0.541067 0.675236 2.401465 17 8 0 -1.010955 -0.772674 -1.370475 18 16 0 -1.662951 0.163623 -0.533238 19 8 0 -1.898403 1.555196 -0.594875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487630 0.000000 3 C 2.486764 1.343136 0.000000 4 H 3.486730 2.136101 1.080405 0.000000 5 C 2.880790 2.474824 3.676957 4.042916 0.000000 6 C 2.472783 2.875886 4.217011 4.873725 1.455476 7 H 3.967418 3.474000 4.571839 4.759632 1.087886 8 H 3.472946 3.964029 5.303983 5.933255 2.182825 9 C 1.343482 2.488185 2.946573 4.026857 4.220124 10 H 2.137920 3.488734 4.026954 5.107242 4.878854 11 H 2.140696 2.773491 2.705610 3.729708 4.920556 12 H 2.772681 2.141074 1.080379 1.801606 4.603040 13 C 2.527599 1.475943 2.443432 2.701741 1.349443 14 H 3.498983 2.190070 2.642163 2.441370 2.132181 15 C 1.475085 2.525236 3.780103 4.661223 2.439147 16 H 2.188233 3.497318 4.658600 5.612035 3.443093 17 O 3.249460 2.876554 3.663673 4.021246 2.802267 18 S 2.933759 3.236187 4.153993 4.797506 3.307367 19 O 3.207729 3.819843 4.497321 5.267087 4.508641 6 7 8 9 10 6 C 0.000000 7 H 2.184304 0.000000 8 H 1.089506 2.461602 0.000000 9 C 3.673860 5.305539 4.568811 0.000000 10 H 4.043051 5.936862 4.759481 1.080438 0.000000 11 H 4.598529 6.002025 5.555343 1.080645 1.801254 12 H 4.919314 5.559699 6.002387 2.706534 3.730286 13 C 2.434163 2.134621 3.392130 3.782397 4.664770 14 H 3.437198 2.493635 4.303800 4.661848 5.615803 15 C 1.350464 3.395975 2.136402 2.443019 2.704344 16 H 2.134514 4.308867 2.496645 2.639096 2.440450 17 O 3.164035 3.352633 3.872135 4.258162 4.920828 18 S 3.005348 4.011434 3.602297 3.709142 4.101780 19 O 4.002907 5.326396 4.606850 3.456148 3.637245 11 12 13 14 15 11 H 0.000000 12 H 2.089345 0.000000 13 C 4.223333 3.454399 0.000000 14 H 4.930766 3.722230 1.090888 0.000000 15 C 3.453578 4.222275 2.827200 3.915181 0.000000 16 H 3.719642 4.927499 3.917498 5.004388 1.090917 17 O 4.761625 4.375443 2.579256 2.973420 3.294469 18 S 4.376392 4.629119 3.346203 4.048462 2.739080 19 O 4.000550 4.650865 4.378760 5.103260 3.290283 16 17 18 19 16 H 0.000000 17 O 4.067526 0.000000 18 S 3.183214 1.415174 0.000000 19 O 3.405105 2.609234 1.412697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443557 0.9921974 0.8667993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7193246895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585965781164E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234650 -0.000369871 0.000944353 2 6 0.001422398 -0.000419019 0.001002323 3 6 -0.000290043 0.000117616 -0.000175563 4 1 -0.000029624 0.000024745 -0.000028183 5 6 0.000794928 -0.000276779 0.000586594 6 6 0.000417149 -0.000215648 0.000387153 7 1 0.000034448 -0.000013539 0.000030129 8 1 -0.000016313 -0.000007339 -0.000017729 9 6 -0.000072981 -0.000040990 -0.000298013 10 1 -0.000032103 0.000011151 -0.000055937 11 1 -0.000083886 0.000004450 -0.000081217 12 1 -0.000150055 0.000011879 -0.000094749 13 6 0.002522034 -0.000699742 0.001849106 14 1 0.000343482 -0.000067426 0.000292632 15 6 0.001813792 -0.000473470 0.001480809 16 1 0.000220924 -0.000051224 0.000167692 17 8 -0.003856603 0.000386990 -0.002864514 18 16 -0.003147087 0.001365248 -0.003519332 19 8 -0.001125110 0.000712967 0.000394446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856603 RMS 0.001131952 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005687645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 4.57572 # 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 0.908736 0.764565 0.764110 2 6 0 1.566810 -0.046512 -0.295134 3 6 0 2.426514 0.477496 -1.184237 4 1 0 2.909724 -0.104814 -1.955381 5 6 0 0.488755 -2.081047 0.611435 6 6 0 -0.165378 -1.283627 1.639008 7 1 0 0.295220 -3.151635 0.604547 8 1 0 -0.797840 -1.808875 2.353873 9 6 0 1.153915 2.073911 0.938897 10 1 0 0.682571 2.670125 1.706824 11 1 0 1.833998 2.643719 0.321945 12 1 0 2.702661 1.521692 -1.208922 13 6 0 1.258019 -1.489203 -0.325523 14 1 0 1.691637 -2.059295 -1.148344 15 6 0 -0.015735 0.057727 1.670237 16 1 0 -0.525591 0.671946 2.413780 17 8 0 -1.029258 -0.770789 -1.384110 18 16 0 -1.670453 0.166796 -0.541518 19 8 0 -1.903734 1.558640 -0.593053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487584 0.000000 3 C 2.486387 1.343198 0.000000 4 H 3.486461 2.136174 1.080389 0.000000 5 C 2.880487 2.474551 3.677703 4.044148 0.000000 6 C 2.472703 2.876079 4.217840 4.874986 1.455910 7 H 3.967176 3.473925 4.573047 4.761510 1.087962 8 H 3.473088 3.964181 5.304920 5.934604 2.183001 9 C 1.343521 2.487872 2.945462 4.025737 4.220586 10 H 2.137994 3.488529 4.025816 5.106099 4.879660 11 H 2.140757 2.772998 2.704105 3.727981 4.921067 12 H 2.772051 2.141128 1.080376 1.801555 4.603782 13 C 2.527602 1.475681 2.443497 2.702055 1.349050 14 H 3.499229 2.189713 2.641333 2.440295 2.131718 15 C 1.474901 2.525470 3.780054 4.661527 2.439247 16 H 2.187986 3.497505 4.658161 5.611980 3.443300 17 O 3.275360 2.906891 3.679745 4.035524 2.829018 18 S 2.951984 3.253626 4.158698 4.801126 3.323294 19 O 3.222178 3.835355 4.502157 5.271849 4.519083 6 7 8 9 10 6 C 0.000000 7 H 2.184425 0.000000 8 H 1.089461 2.461286 0.000000 9 C 3.674745 5.306173 4.570287 0.000000 10 H 4.044228 5.937840 4.761484 1.080439 0.000000 11 H 4.599588 6.002819 5.557058 1.080659 1.801213 12 H 4.919977 5.560974 6.003307 2.704938 3.728436 13 C 2.434687 2.134406 3.392331 3.782245 4.664932 14 H 3.437949 2.493154 4.304153 4.661449 5.615836 15 C 1.350037 3.395938 2.136176 2.442936 2.704366 16 H 2.134079 4.308924 2.496434 2.638470 2.439706 17 O 3.185677 3.373045 3.886348 4.272578 4.931949 18 S 3.020542 4.023596 3.612204 3.715612 4.105901 19 O 4.010294 5.334448 4.609504 3.458553 3.635080 11 12 13 14 15 11 H 0.000000 12 H 2.087361 0.000000 13 C 4.222797 3.454400 0.000000 14 H 4.929539 3.721466 1.090901 0.000000 15 C 3.453514 4.221662 2.828162 3.916797 0.000000 16 H 3.719048 4.926221 3.918624 5.006447 1.090906 17 O 4.771553 4.383307 2.620756 3.019785 3.323056 18 S 4.377430 4.626586 3.371192 4.077667 2.764389 19 O 3.998156 4.647530 4.399727 5.130740 3.307530 16 17 18 19 16 H 0.000000 17 O 4.093792 0.000000 18 S 3.209310 1.414270 0.000000 19 O 3.424404 2.610884 1.412198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415673 0.9840315 0.8612784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2385897557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648573763442E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=1.45D-02 Max=1.84D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 0.001114890 -0.000323050 0.000843803 2 6 0.001289596 -0.000369694 0.000899207 3 6 -0.000221752 0.000057874 -0.000126297 4 1 -0.000023831 0.000016349 -0.000021632 5 6 0.000830058 -0.000258932 0.000601164 6 6 0.000463989 -0.000202913 0.000387552 7 1 0.000047012 -0.000014821 0.000037560 8 1 -0.000004190 -0.000007374 -0.000010021 9 6 -0.000027142 -0.000058829 -0.000214695 10 1 -0.000026549 0.000006615 -0.000045628 11 1 -0.000068229 0.000001556 -0.000064529 12 1 -0.000128766 0.000003611 -0.000081205 13 6 0.002258660 -0.000612969 0.001662009 14 1 0.000300968 -0.000056948 0.000261621 15 6 0.001591349 -0.000418124 0.001279552 16 1 0.000189000 -0.000045113 0.000142469 17 8 -0.003595858 0.000393513 -0.002674658 18 16 -0.002955046 0.001244064 -0.003221537 19 8 -0.001034159 0.000645185 0.000345267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595858 RMS 0.001040050 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005666889 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 4.88078 # 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 0.916224 0.762054 0.769768 2 6 0 1.575260 -0.049184 -0.288692 3 6 0 2.425416 0.477801 -1.185259 4 1 0 2.908122 -0.103817 -1.957223 5 6 0 0.494748 -2.082955 0.615842 6 6 0 -0.161972 -1.285034 1.641886 7 1 0 0.299593 -3.153313 0.608146 8 1 0 -0.798075 -1.809937 2.353703 9 6 0 1.153922 2.073703 0.937694 10 1 0 0.680469 2.670907 1.703554 11 1 0 1.829433 2.644557 0.316681 12 1 0 2.693466 1.523946 -1.215778 13 6 0 1.273412 -1.493202 -0.314167 14 1 0 1.717154 -2.065517 -1.130024 15 6 0 -0.004959 0.054962 1.678778 16 1 0 -0.511146 0.668752 2.425156 17 8 0 -1.047942 -0.768709 -1.398072 18 16 0 -1.678183 0.169964 -0.549812 19 8 0 -1.909101 1.562065 -0.591315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.486080 1.343247 0.000000 4 H 3.486240 2.136235 1.080376 0.000000 5 C 2.880175 2.474250 3.678168 4.045000 0.000000 6 C 2.472583 2.876183 4.218402 4.875893 1.456271 7 H 3.966919 3.473796 4.573884 4.762873 1.088031 8 H 3.473155 3.964243 5.305554 5.935556 2.183138 9 C 1.343549 2.487608 2.944576 4.024842 4.220889 10 H 2.138050 3.488350 4.024897 5.105175 4.880247 11 H 2.140807 2.772602 2.702934 3.726629 4.921407 12 H 2.771545 2.141171 1.080371 1.801507 4.604229 13 C 2.527583 1.475449 2.443516 2.702277 1.348719 14 H 3.499407 2.189423 2.640672 2.439452 2.131344 15 C 1.474739 2.525644 3.779978 4.661733 2.439310 16 H 2.187785 3.497641 4.657786 5.611907 3.443448 17 O 3.301622 2.937623 3.696390 4.050330 2.857093 18 S 2.970321 3.271254 4.163903 4.805201 3.340063 19 O 3.236514 3.850777 4.507376 5.276979 4.530109 6 7 8 9 10 6 C 0.000000 7 H 2.184520 0.000000 8 H 1.089419 2.460997 0.000000 9 C 3.675402 5.306616 4.571437 0.000000 10 H 4.045118 5.938562 4.763061 1.080441 0.000000 11 H 4.600385 6.003387 5.558397 1.080669 1.801174 12 H 4.920380 5.561841 6.003901 2.703677 3.726953 13 C 2.435118 2.134233 3.392478 3.782095 4.665038 14 H 3.438568 2.492792 4.304422 4.661097 5.615833 15 C 1.349668 3.395885 2.135979 2.442852 2.704365 16 H 2.133709 4.308945 2.496264 2.637970 2.439115 17 O 3.208251 3.395158 3.901590 4.287577 4.943525 18 S 3.036355 4.036909 3.622844 3.722595 4.110427 19 O 4.018162 5.343391 4.612799 3.461467 3.633432 11 12 13 14 15 11 H 0.000000 12 H 2.085846 0.000000 13 C 4.222342 3.454365 0.000000 14 H 4.928524 3.720857 1.090905 0.000000 15 C 3.453448 4.221122 2.828935 3.918096 0.000000 16 H 3.718573 4.925171 3.919513 5.008079 1.090891 17 O 4.782264 4.391769 2.662410 3.065831 3.351605 18 S 4.379245 4.624727 3.396110 4.106377 2.789179 19 O 3.996609 4.644894 4.420391 5.157450 3.324221 16 17 18 19 16 H 0.000000 17 O 4.119650 0.000000 18 S 3.234378 1.413455 0.000000 19 O 3.442585 2.612463 1.411734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389210 0.9757358 0.8556545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7562910059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705716452507E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999937 -0.000282305 0.000748089 2 6 0.001161735 -0.000325613 0.000801833 3 6 -0.000155274 0.000010494 -0.000080577 4 1 -0.000017430 0.000009486 -0.000015308 5 6 0.000856000 -0.000244886 0.000613776 6 6 0.000503421 -0.000193820 0.000390784 7 1 0.000057619 -0.000016087 0.000044272 8 1 0.000006526 -0.000007866 -0.000002666 9 6 0.000019161 -0.000072704 -0.000140336 10 1 -0.000020453 0.000002848 -0.000035913 11 1 -0.000053414 -0.000000722 -0.000049784 12 1 -0.000108983 -0.000002714 -0.000068677 13 6 0.002018651 -0.000534775 0.001487240 14 1 0.000262914 -0.000047991 0.000231957 15 6 0.001389929 -0.000366047 0.001100226 16 1 0.000159733 -0.000038935 0.000119831 17 8 -0.003352202 0.000399524 -0.002494270 18 16 -0.002778540 0.001129629 -0.002948315 19 8 -0.000949331 0.000582485 0.000297836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352202 RMS 0.000955952 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550300 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 5.18584 # 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 0.923558 0.759649 0.775248 2 6 0 1.583574 -0.051760 -0.282408 3 6 0 2.424695 0.477802 -1.186010 4 1 0 2.906951 -0.103287 -1.958636 5 6 0 0.501490 -2.084921 0.620734 6 6 0 -0.157952 -1.286489 1.645058 7 1 0 0.305331 -3.155156 0.612636 8 1 0 -0.797325 -1.811066 2.354120 9 6 0 1.154286 2.073347 0.936910 10 1 0 0.678758 2.671405 1.700819 11 1 0 1.825649 2.645153 0.312277 12 1 0 2.685066 1.525701 -1.222133 13 6 0 1.288445 -1.497033 -0.303049 14 1 0 1.741583 -2.071384 -1.112282 15 6 0 0.005324 0.052296 1.686806 16 1 0 -0.497819 0.665694 2.435536 17 8 0 -1.066991 -0.766425 -1.412337 18 16 0 -1.686153 0.173114 -0.558115 19 8 0 -1.914499 1.565465 -0.589684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487495 0.000000 3 C 2.485836 1.343285 0.000000 4 H 3.486062 2.136287 1.080364 0.000000 5 C 2.879860 2.473927 3.678395 4.045525 0.000000 6 C 2.472431 2.876212 4.218736 4.876496 1.456570 7 H 3.966653 3.473626 4.574408 4.763798 1.088093 8 H 3.473161 3.964230 5.305926 5.936164 2.183242 9 C 1.343567 2.487389 2.943890 4.024147 4.221055 10 H 2.138088 3.488196 4.024173 5.104446 4.880640 11 H 2.140850 2.772290 2.702060 3.725612 4.921600 12 H 2.771151 2.141202 1.080365 1.801463 4.604427 13 C 2.527545 1.475243 2.443493 2.702417 1.348438 14 H 3.499526 2.189187 2.640157 2.438812 2.131047 15 C 1.474598 2.525769 3.779879 4.661855 2.439342 16 H 2.187623 3.497736 4.657465 5.611821 3.443546 17 O 3.328170 2.968667 3.713650 4.065761 2.886510 18 S 2.988724 3.289027 4.169671 4.809829 3.357706 19 O 3.250684 3.866051 4.513005 5.282531 4.541743 6 7 8 9 10 6 C 0.000000 7 H 2.184591 0.000000 8 H 1.089379 2.460730 0.000000 9 C 3.675859 5.306893 4.572300 0.000000 10 H 4.045753 5.939057 4.764260 1.080443 0.000000 11 H 4.600955 6.003762 5.559407 1.080674 1.801137 12 H 4.920564 5.562367 6.004219 2.702715 3.725796 13 C 2.435470 2.134095 3.392580 3.781945 4.665092 14 H 3.439073 2.492534 4.304621 4.660784 5.615798 15 C 1.349351 3.395820 2.135807 2.442766 2.704338 16 H 2.133398 4.308933 2.496132 2.637577 2.438651 17 O 3.231792 3.419038 3.917932 4.303177 4.955608 18 S 3.052836 4.051425 3.634294 3.730158 4.115464 19 O 4.026558 5.353268 4.616819 3.464949 3.632422 11 12 13 14 15 11 H 0.000000 12 H 2.084750 0.000000 13 C 4.221957 3.454300 0.000000 14 H 4.927693 3.720383 1.090904 0.000000 15 C 3.453378 4.220647 2.829549 3.919121 0.000000 16 H 3.718197 4.924318 3.920201 5.009345 1.090874 17 O 4.793801 4.400903 2.704143 3.111438 3.380066 18 S 4.381930 4.623631 3.420919 4.134519 2.813424 19 O 3.995994 4.643013 4.440710 5.183311 3.340330 16 17 18 19 16 H 0.000000 17 O 4.145002 0.000000 18 S 3.258330 1.412724 0.000000 19 O 3.459555 2.613950 1.411304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364099 0.9673184 0.8499273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2725506650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000306 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757900542220E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892160 -0.000247322 0.000659248 2 6 0.001040832 -0.000286681 0.000711649 3 6 -0.000092911 -0.000025504 -0.000039547 4 1 -0.000010974 0.000004102 -0.000009525 5 6 0.000871296 -0.000233528 0.000622672 6 6 0.000534672 -0.000187338 0.000395235 7 1 0.000066126 -0.000017148 0.000049994 8 1 0.000015767 -0.000008647 0.000004172 9 6 0.000063802 -0.000082679 -0.000075816 10 1 -0.000014217 -0.000000124 -0.000027070 11 1 -0.000039771 -0.000002464 -0.000037041 12 1 -0.000090855 -0.000007277 -0.000057237 13 6 0.001800227 -0.000464778 0.001325182 14 1 0.000229056 -0.000040408 0.000203949 15 6 0.001209911 -0.000318277 0.000942497 16 1 0.000133477 -0.000032996 0.000099838 17 8 -0.003121716 0.000403547 -0.002321040 18 16 -0.002615651 0.001022802 -0.002700160 19 8 -0.000871230 0.000524721 0.000253002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121716 RMS 0.000879156 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005347671 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 5.49089 # 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 0.930707 0.757350 0.780527 2 6 0 1.591712 -0.054237 -0.276316 3 6 0 2.424385 0.477530 -1.186467 4 1 0 2.906288 -0.103178 -1.959587 5 6 0 0.508970 -2.086956 0.626118 6 6 0 -0.153311 -1.288005 1.648557 7 1 0 0.312419 -3.157176 0.618040 8 1 0 -0.795559 -1.812288 2.355176 9 6 0 1.155050 2.072845 0.936552 10 1 0 0.677532 2.671632 1.698651 11 1 0 1.822713 2.645505 0.308741 12 1 0 2.677521 1.526995 -1.227929 13 6 0 1.303078 -1.500696 -0.292216 14 1 0 1.764856 -2.076889 -1.095223 15 6 0 0.015099 0.049737 1.694322 16 1 0 -0.485653 0.662806 2.444895 17 8 0 -1.086366 -0.763930 -1.426863 18 16 0 -1.694371 0.176238 -0.566429 19 8 0 -1.919923 1.568830 -0.588177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487454 0.000000 3 C 2.485646 1.343314 0.000000 4 H 3.485922 2.136330 1.080355 0.000000 5 C 2.879545 2.473593 3.678432 4.045786 0.000000 6 C 2.472256 2.876182 4.218884 4.876850 1.456818 7 H 3.966383 3.473427 4.574683 4.764370 1.088149 8 H 3.473119 3.964159 5.306085 5.936489 2.183318 9 C 1.343577 2.487207 2.943374 4.023622 4.221105 10 H 2.138112 3.488063 4.023616 5.103884 4.880871 11 H 2.140884 2.772049 2.701439 3.724876 4.921670 12 H 2.770850 2.141225 1.080359 1.801422 4.604427 13 C 2.527491 1.475061 2.443437 2.702492 1.348201 14 H 3.499593 2.188997 2.639765 2.438346 2.130813 15 C 1.474475 2.525853 3.779763 4.661910 2.439349 16 H 2.187495 3.497797 4.657191 5.611725 3.443604 17 O 3.354913 2.999921 3.731539 4.081871 2.917228 18 S 3.007160 3.306906 4.176047 4.815083 3.376229 19 O 3.264649 3.881132 4.519059 5.288543 4.553987 6 7 8 9 10 6 C 0.000000 7 H 2.184644 0.000000 8 H 1.089342 2.460484 0.000000 9 C 3.676149 5.307032 4.572923 0.000000 10 H 4.046176 5.939363 4.765140 1.080446 0.000000 11 H 4.601334 6.003978 5.560140 1.080676 1.801103 12 H 4.920570 5.562623 6.004310 2.702009 3.724919 13 C 2.435756 2.133987 3.392647 3.781795 4.665102 14 H 3.439481 2.492360 4.304763 4.660501 5.615733 15 C 1.349077 3.395743 2.135657 2.442677 2.704288 16 H 2.133136 4.308895 2.496033 2.637274 2.438291 17 O 3.256294 3.444685 3.935408 4.319371 4.968225 18 S 3.070022 4.067164 3.646624 3.738351 4.121105 19 O 4.035518 5.364088 4.621631 3.469046 3.632152 11 12 13 14 15 11 H 0.000000 12 H 2.084014 0.000000 13 C 4.221628 3.454210 0.000000 14 H 4.927014 3.720021 1.090897 0.000000 15 C 3.453305 4.220230 2.830029 3.919916 0.000000 16 H 3.717903 4.923630 3.920723 5.010304 1.090855 17 O 4.806174 4.410755 2.745849 3.156471 3.408383 18 S 4.385554 4.623372 3.445577 4.162025 2.837126 19 O 3.996375 4.641931 4.460640 5.208258 3.355854 16 17 18 19 16 H 0.000000 17 O 4.169765 0.000000 18 S 3.281130 1.412067 0.000000 19 O 3.475275 2.615336 1.410908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340259 0.9587929 0.8441003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7877304207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805598705199E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 0.000793176 -0.000217536 0.000578589 2 6 0.000928394 -0.000252590 0.000629463 3 6 -0.000036523 -0.000051552 -0.000003935 4 1 -0.000004889 0.000000059 -0.000004469 5 6 0.000875178 -0.000223706 0.000626272 6 6 0.000557334 -0.000182259 0.000399439 7 1 0.000072476 -0.000017839 0.000054495 8 1 0.000023509 -0.000009536 0.000010343 9 6 0.000104863 -0.000089110 -0.000021375 10 1 -0.000008181 -0.000002343 -0.000019253 11 1 -0.000027573 -0.000003755 -0.000026276 12 1 -0.000074515 -0.000010317 -0.000046965 13 6 0.001601986 -0.000402664 0.001176219 14 1 0.000199098 -0.000034063 0.000177879 15 6 0.001051327 -0.000275557 0.000805805 16 1 0.000110504 -0.000027564 0.000082497 17 8 -0.002901407 0.000404609 -0.002153556 18 16 -0.002464728 0.000924134 -0.002476381 19 8 -0.000800031 0.000471587 0.000211211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901407 RMS 0.000809051 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081148 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 5.79594 # 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 0.937649 0.755155 0.785591 2 6 0 1.599643 -0.056614 -0.270437 3 6 0 2.424506 0.477017 -1.186620 4 1 0 2.906180 -0.103437 -1.960062 5 6 0 0.517150 -2.089064 0.631982 6 6 0 -0.148054 -1.289593 1.652406 7 1 0 0.320798 -3.159376 0.624341 8 1 0 -0.792769 -1.813625 2.356905 9 6 0 1.156242 2.072205 0.936614 10 1 0 0.676860 2.671607 1.697062 11 1 0 1.820659 2.645617 0.306052 12 1 0 2.670869 1.527876 -1.233129 13 6 0 1.317275 -1.504187 -0.281707 14 1 0 1.786923 -2.082028 -1.078931 15 6 0 0.024375 0.047286 1.701347 16 1 0 -0.474640 0.660104 2.453252 17 8 0 -1.106004 -0.761230 -1.441594 18 16 0 -1.702844 0.179326 -0.574758 19 8 0 -1.925373 1.572153 -0.586812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487414 0.000000 3 C 2.485502 1.343336 0.000000 4 H 3.485815 2.136367 1.080347 0.000000 5 C 2.879235 2.473257 3.678327 4.045846 0.000000 6 C 2.472067 2.876109 4.218891 4.877011 1.457023 7 H 3.966114 3.473212 4.574770 4.764673 1.088201 8 H 3.473040 3.964045 5.306079 5.936597 2.183373 9 C 1.343581 2.487056 2.942999 4.023237 4.221065 10 H 2.138124 3.487946 4.023196 5.103458 4.880972 11 H 2.140913 2.771865 2.701023 3.724369 4.921642 12 H 2.770628 2.141240 1.080353 1.801384 4.604280 13 C 2.527424 1.474899 2.443358 2.702517 1.348001 14 H 3.499617 2.188844 2.639474 2.438023 2.130632 15 C 1.474367 2.525905 3.779636 4.661914 2.439336 16 H 2.187393 3.497830 4.656956 5.611620 3.443631 17 O 3.381759 3.031274 3.750036 4.098674 2.949151 18 S 3.025613 3.324862 4.183063 4.821010 3.395613 19 O 3.278394 3.895987 4.525543 5.295028 4.566824 6 7 8 9 10 6 C 0.000000 7 H 2.184680 0.000000 8 H 1.089306 2.460256 0.000000 9 C 3.676306 5.307063 4.573351 0.000000 10 H 4.046428 5.939517 4.765764 1.080449 0.000000 11 H 4.601561 6.004067 5.560651 1.080675 1.801071 12 H 4.920443 5.562675 6.004229 2.701514 3.724273 13 C 2.435986 2.133902 3.392685 3.781643 4.665074 14 H 3.439809 2.492255 4.304861 4.660240 5.615641 15 C 1.348841 3.395657 2.135526 2.442588 2.704222 16 H 2.132916 4.308836 2.495961 2.637043 2.438015 17 O 3.281717 3.472025 3.954017 4.336125 4.981378 18 S 3.087937 4.084103 3.659882 3.747214 4.127423 19 O 4.045064 5.375829 4.627283 3.473791 3.632698 11 12 13 14 15 11 H 0.000000 12 H 2.083574 0.000000 13 C 4.221342 3.454103 0.000000 14 H 4.926453 3.719751 1.090888 0.000000 15 C 3.453231 4.219861 2.830400 3.920523 0.000000 16 H 3.717677 4.923074 3.921112 5.011015 1.090836 17 O 4.819359 4.421338 2.787401 3.200791 3.436500 18 S 4.390158 4.624004 3.470046 4.188841 2.860311 19 O 3.997785 4.641673 4.480148 5.232243 3.370817 16 17 18 19 16 H 0.000000 17 O 4.193881 0.000000 18 S 3.302799 1.411477 0.000000 19 O 3.489763 2.616619 1.410543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317601 0.9501771 0.8381802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3023674752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849241635473E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.45D-02 Max=1.95D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000704014 -0.000192260 0.000506863 2 6 0.000825429 -0.000222926 0.000555621 3 6 0.000012580 -0.000069265 0.000025879 4 1 0.000000519 -0.000002838 -0.000000233 5 6 0.000867639 -0.000214369 0.000623460 6 6 0.000571374 -0.000177474 0.000402189 7 1 0.000076684 -0.000018051 0.000057627 8 1 0.000029770 -0.000010381 0.000015711 9 6 0.000140794 -0.000092498 0.000023213 10 1 -0.000002610 -0.000003917 -0.000012522 11 1 -0.000017043 -0.000004671 -0.000017397 12 1 -0.000060033 -0.000012115 -0.000037895 13 6 0.001422688 -0.000348105 0.001040574 14 1 0.000172732 -0.000028792 0.000153996 15 6 0.000913841 -0.000238298 0.000689303 16 1 0.000090926 -0.000022823 0.000067733 17 8 -0.002689286 0.000402173 -0.001991304 18 16 -0.002324426 0.000833832 -0.002275429 19 8 -0.000735592 0.000422777 0.000172611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689286 RMS 0.000744986 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780294 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 6.10099 # 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 0.944381 0.753058 0.790440 2 6 0 1.607349 -0.058893 -0.264783 3 6 0 2.425063 0.476300 -1.186469 4 1 0 2.906642 -0.104005 -1.960072 5 6 0 0.525972 -2.091243 0.638296 6 6 0 -0.142201 -1.291257 1.656615 7 1 0 0.330365 -3.161745 0.631488 8 1 0 -0.788972 -1.815088 2.359326 9 6 0 1.157876 2.071438 0.937080 10 1 0 0.676786 2.671354 1.696045 11 1 0 1.819483 2.645501 0.304166 12 1 0 2.665125 1.528390 -1.237709 13 6 0 1.331008 -1.507511 -0.271552 14 1 0 1.807761 -2.086807 -1.063468 15 6 0 0.033182 0.044942 1.707920 16 1 0 -0.464719 0.657596 2.460669 17 8 0 -1.125830 -0.758332 -1.456465 18 16 0 -1.711578 0.182373 -0.583111 19 8 0 -1.930853 1.575426 -0.585604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487376 0.000000 3 C 2.485394 1.343352 0.000000 4 H 3.485735 2.136400 1.080340 0.000000 5 C 2.878934 2.472928 3.678124 4.045766 0.000000 6 C 2.471871 2.876007 4.218796 4.877032 1.457191 7 H 3.965850 3.472993 4.574725 4.764784 1.088248 8 H 3.472937 3.963902 5.305954 5.936546 2.183411 9 C 1.343580 2.486928 2.942735 4.022962 4.220958 10 H 2.138127 3.487843 4.022887 5.103143 4.880974 11 H 2.140936 2.771724 2.700769 3.724040 4.921540 12 H 2.770468 2.141248 1.080346 1.801347 4.604032 13 C 2.527346 1.474755 2.443264 2.702509 1.347831 14 H 3.499605 2.188721 2.639263 2.437815 2.130494 15 C 1.474273 2.525933 3.779504 4.661880 2.439308 16 H 2.187313 3.497843 4.656750 5.611512 3.443635 17 O 3.408615 3.062612 3.769093 4.116139 2.982134 18 S 3.044084 3.342876 4.190732 4.827628 3.415816 19 O 3.291923 3.910601 4.532452 5.301982 4.580216 6 7 8 9 10 6 C 0.000000 7 H 2.184703 0.000000 8 H 1.089272 2.460045 0.000000 9 C 3.676363 5.307010 4.573629 0.000000 10 H 4.046552 5.939557 4.766188 1.080451 0.000000 11 H 4.601672 6.004058 5.560987 1.080672 1.801042 12 H 4.920224 5.562587 6.004024 2.701187 3.723812 13 C 2.436173 2.133837 3.392704 3.781486 4.665014 14 H 3.440074 2.492202 4.304925 4.659994 5.615525 15 C 1.348637 3.395566 2.135411 2.442501 2.704146 16 H 2.132732 4.308761 2.495912 2.636870 2.437808 17 O 3.307990 3.500921 3.973722 4.353385 4.995047 18 S 3.106590 4.102183 3.674098 3.756769 4.134473 19 O 4.055206 5.388433 4.633799 3.479201 3.634111 11 12 13 14 15 11 H 0.000000 12 H 2.083370 0.000000 13 C 4.221086 3.453987 0.000000 14 H 4.925982 3.719554 1.090876 0.000000 15 C 3.453158 4.219535 2.830684 3.920979 0.000000 16 H 3.717505 4.922622 3.921396 5.011532 1.090816 17 O 4.833298 4.432640 2.828664 3.244265 3.464375 18 S 4.395754 4.625559 3.494296 4.214934 2.883037 19 O 4.000221 4.642248 4.499207 5.255239 3.385272 16 17 18 19 16 H 0.000000 17 O 4.217328 0.000000 18 S 3.323416 1.410947 0.000000 19 O 3.503104 2.617802 1.410207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296026 0.9414903 0.8321763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8170844219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889214297342E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625135 -0.000170791 0.000444300 2 6 0.000732492 -0.000197196 0.000490109 3 6 0.000053649 -0.000080291 0.000049907 4 1 0.000005054 -0.000004795 0.000003158 5 6 0.000849314 -0.000204735 0.000613689 6 6 0.000577155 -0.000172124 0.000402622 7 1 0.000078844 -0.000017749 0.000059336 8 1 0.000034619 -0.000011053 0.000020194 9 6 0.000170530 -0.000093413 0.000058535 10 1 0.000002315 -0.000004958 -0.000006873 11 1 -0.000008290 -0.000005286 -0.000010262 12 1 -0.000047439 -0.000012953 -0.000030035 13 6 0.001261184 -0.000300668 0.000918246 14 1 0.000149629 -0.000024438 0.000132461 15 6 0.000796642 -0.000206563 0.000591775 16 1 0.000074720 -0.000018878 0.000055447 17 8 -0.002484360 0.000396097 -0.001834560 18 16 -0.002193643 0.000751792 -0.002095178 19 8 -0.000677549 0.000378003 0.000137130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484360 RMS 0.000686330 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004473960 at pt 71 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 6.40605 # 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 0.950915 0.751049 0.795090 2 6 0 1.614824 -0.061080 -0.259354 3 6 0 2.426046 0.475414 -1.186024 4 1 0 2.907660 -0.104826 -1.959645 5 6 0 0.535356 -2.093486 0.645017 6 6 0 -0.135785 -1.293000 1.661187 7 1 0 0.340978 -3.164263 0.639399 8 1 0 -0.784205 -1.816683 2.362437 9 6 0 1.159948 2.070556 0.937926 10 1 0 0.677328 2.670900 1.695583 11 1 0 1.819148 2.645176 0.303017 12 1 0 2.660277 1.528587 -1.241670 13 6 0 1.344260 -1.510671 -0.261770 14 1 0 1.827372 -2.091239 -1.048869 15 6 0 0.041575 0.042697 1.714098 16 1 0 -0.455778 0.655271 2.467245 17 8 0 -1.145760 -0.755250 -1.471408 18 16 0 -1.720577 0.185373 -0.591501 19 8 0 -1.936369 1.578641 -0.584570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487340 0.000000 3 C 2.485317 1.343364 0.000000 4 H 3.485676 2.136429 1.080333 0.000000 5 C 2.878644 2.472612 3.677862 4.045597 0.000000 6 C 2.471675 2.875889 4.218635 4.876960 1.457330 7 H 3.965593 3.472777 4.574596 4.764770 1.088291 8 H 3.472818 3.963744 5.305752 5.936389 2.183436 9 C 1.343576 2.486818 2.942558 4.022773 4.220801 10 H 2.138123 3.487749 4.022665 5.102914 4.880904 11 H 2.140954 2.771612 2.700637 3.723844 4.921383 12 H 2.770357 2.141252 1.080340 1.801313 4.603726 13 C 2.527261 1.474627 2.443162 2.702480 1.347687 14 H 3.499566 2.188620 2.639115 2.437697 2.130390 15 C 1.474190 2.525944 3.779372 4.661823 2.439269 16 H 2.187249 3.497841 4.656569 5.611400 3.443621 17 O 3.435403 3.093828 3.788638 4.134204 3.016004 18 S 3.062596 3.360946 4.199056 4.834937 3.436773 19 O 3.305265 3.924974 4.539771 5.309380 4.594108 6 7 8 9 10 6 C 0.000000 7 H 2.184714 0.000000 8 H 1.089240 2.459851 0.000000 9 C 3.676349 5.306897 4.573794 0.000000 10 H 4.046585 5.939511 4.766464 1.080454 0.000000 11 H 4.601698 6.003975 5.561191 1.080667 1.801014 12 H 4.919949 5.562410 6.003739 2.700991 3.723496 13 C 2.436325 2.133786 3.392708 3.781326 4.664930 14 H 3.440287 2.492187 4.304965 4.659758 5.615389 15 C 1.348460 3.395469 2.135311 2.442419 2.704067 16 H 2.132577 4.308675 2.495878 2.636744 2.437653 17 O 3.335023 3.531181 3.994463 4.371082 5.009191 18 S 3.125981 4.121308 3.689278 3.767026 4.142289 19 O 4.065938 5.401810 4.641181 3.485276 3.636419 11 12 13 14 15 11 H 0.000000 12 H 2.083345 0.000000 13 C 4.220850 3.453867 0.000000 14 H 4.925575 3.719414 1.090863 0.000000 15 C 3.453087 4.219246 2.830900 3.921319 0.000000 16 H 3.717377 4.922248 3.921602 5.011900 1.090796 17 O 4.847903 4.444616 2.869510 3.286779 3.491981 18 S 4.402324 4.628048 3.518311 4.240294 2.905395 19 O 4.003650 4.643645 4.517807 5.277247 3.399302 16 17 18 19 16 H 0.000000 17 O 4.240122 0.000000 18 S 3.343119 1.410469 0.000000 19 O 3.515442 2.618892 1.409898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275436 0.9327516 0.8260992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3324953151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925856435583E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-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=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 0.000556499 -0.000152459 0.000390740 2 6 0.000649689 -0.000174903 0.000432610 3 6 0.000086471 -0.000086150 0.000068459 4 1 0.000008625 -0.000006014 0.000005737 5 6 0.000821405 -0.000194334 0.000597038 6 6 0.000575360 -0.000165704 0.000400262 7 1 0.000079129 -0.000016976 0.000059659 8 1 0.000038160 -0.000011484 0.000023759 9 6 0.000193578 -0.000092392 0.000085423 10 1 0.000006480 -0.000005585 -0.000002252 11 1 -0.000001330 -0.000005663 -0.000004707 12 1 -0.000036687 -0.000013095 -0.000023334 13 6 0.001116294 -0.000259799 0.000808908 14 1 0.000129457 -0.000020853 0.000113335 15 6 0.000698492 -0.000180082 0.000511707 16 1 0.000061716 -0.000015733 0.000045482 17 8 -0.002286502 0.000386579 -0.001684101 18 16 -0.002071463 0.000677663 -0.001933328 19 8 -0.000625375 0.000336983 0.000104605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286502 RMS 0.000632513 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185222 at pt 71 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 6.71111 # 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 0.957274 0.749117 0.799565 2 6 0 1.622072 -0.063181 -0.254141 3 6 0 2.427433 0.474390 -1.185301 4 1 0 2.909195 -0.105849 -1.958822 5 6 0 0.545210 -2.095781 0.652088 6 6 0 -0.128844 -1.294817 1.666116 7 1 0 0.352472 -3.166900 0.647965 8 1 0 -0.778523 -1.818406 2.366221 9 6 0 1.162442 2.069575 0.939121 10 1 0 0.678483 2.670274 1.695645 11 1 0 1.819587 2.644668 0.302523 12 1 0 2.656293 1.528514 -1.245025 13 6 0 1.357025 -1.513675 -0.252368 14 1 0 1.845780 -2.095342 -1.035142 15 6 0 0.049625 0.040539 1.719952 16 1 0 -0.447662 0.653112 2.473114 17 8 0 -1.165706 -0.752000 -1.486362 18 16 0 -1.729847 0.188322 -0.599942 19 8 0 -1.941930 1.581793 -0.583726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487306 0.000000 3 C 2.485264 1.343372 0.000000 4 H 3.485636 2.136456 1.080327 0.000000 5 C 2.878366 2.472316 3.677573 4.045381 0.000000 6 C 2.471484 2.875764 4.218439 4.876833 1.457445 7 H 3.965345 3.472572 4.574421 4.764684 1.088329 8 H 3.472691 3.963580 5.305505 5.936170 2.183452 9 C 1.343569 2.486721 2.942446 4.022647 4.220611 10 H 2.138113 3.487663 4.022509 5.102750 4.880784 11 H 2.140969 2.771521 2.700593 3.723744 4.921188 12 H 2.770284 2.141251 1.080334 1.801279 4.603393 13 C 2.527171 1.474512 2.443060 2.702442 1.347565 14 H 3.499506 2.188536 2.639014 2.437647 2.130311 15 C 1.474117 2.525943 3.779245 4.661753 2.439222 16 H 2.187197 3.497827 4.656406 5.611289 3.443595 17 O 3.462060 3.124828 3.808585 4.152776 3.050566 18 S 3.081190 3.379082 4.208024 4.842913 3.458409 19 O 3.318468 3.939121 4.547479 5.317183 4.608433 6 7 8 9 10 6 C 0.000000 7 H 2.184717 0.000000 8 H 1.089209 2.459673 0.000000 9 C 3.676285 5.306740 4.573878 0.000000 10 H 4.046554 5.939404 4.766633 1.080455 0.000000 11 H 4.601664 6.003839 5.561300 1.080662 1.800989 12 H 4.919647 5.562187 6.003410 2.700895 3.723289 13 C 2.436449 2.133748 3.392704 3.781162 4.664826 14 H 3.440461 2.492199 4.304989 4.659528 5.615236 15 C 1.348305 3.395370 2.135222 2.442343 2.703989 16 H 2.132445 4.308582 2.495856 2.636652 2.437541 17 O 3.362715 3.562578 4.016158 4.389137 5.023760 18 S 3.146097 4.141357 3.705414 3.777984 4.150887 19 O 4.077248 5.415850 4.649414 3.492007 3.639627 11 12 13 14 15 11 H 0.000000 12 H 2.083454 0.000000 13 C 4.220626 3.453749 0.000000 14 H 4.925213 3.719317 1.090850 0.000000 15 C 3.453021 4.218989 2.831064 3.921569 0.000000 16 H 3.717281 4.921933 3.921749 5.012159 1.090777 17 O 4.863068 4.457204 2.909822 3.328245 3.519317 18 S 4.409826 4.631466 3.542087 4.264930 2.927502 19 O 4.008010 4.645837 4.535948 5.298287 3.413016 16 17 18 19 16 H 0.000000 17 O 4.262321 0.000000 18 S 3.362098 1.410036 0.000000 19 O 3.526976 2.619898 1.409611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255730 0.9239786 0.8199597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8491313063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959466680115E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.02D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-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 0.000497666 -0.000136695 0.000345677 2 6 0.000576736 -0.000155566 0.000382645 3 6 0.000111311 -0.000088178 0.000082067 4 1 0.000011232 -0.000006678 0.000007572 5 6 0.000785431 -0.000182996 0.000574135 6 6 0.000566988 -0.000158075 0.000395013 7 1 0.000077774 -0.000015831 0.000058722 8 1 0.000040533 -0.000011638 0.000026430 9 6 0.000209939 -0.000089904 0.000104871 10 1 0.000009851 -0.000005896 0.000001421 11 1 0.000003925 -0.000005845 -0.000000546 12 1 -0.000027674 -0.000012757 -0.000017711 13 6 0.000986802 -0.000224823 0.000711921 14 1 0.000111889 -0.000017901 0.000096575 15 6 0.000617747 -0.000158322 0.000447292 16 1 0.000051621 -0.000013316 0.000037657 17 8 -0.002096207 0.000374034 -0.001540993 18 16 -0.001957085 0.000610932 -0.001787586 19 8 -0.000578478 0.000299455 0.000074838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096207 RMS 0.000583055 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927377 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 7.01618 # 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 0.963496 0.747252 0.803900 2 6 0 1.629109 -0.065204 -0.249124 3 6 0 2.429191 0.473257 -1.184322 4 1 0 2.911189 -0.107025 -1.957655 5 6 0 0.555437 -2.098112 0.659446 6 6 0 -0.121420 -1.296701 1.671388 7 1 0 0.364663 -3.169623 0.657062 8 1 0 -0.771994 -1.820247 2.370649 9 6 0 1.165329 2.068510 0.940632 10 1 0 0.680230 2.669500 1.696194 11 1 0 1.820707 2.644004 0.302587 12 1 0 2.653124 1.528214 -1.247802 13 6 0 1.369304 -1.516531 -0.243346 14 1 0 1.863024 -2.099140 -1.022277 15 6 0 0.057424 0.038455 1.725567 16 1 0 -0.440183 0.651090 2.478438 17 8 0 -1.185586 -0.748597 -1.501272 18 16 0 -1.739395 0.191217 -0.608448 19 8 0 -1.947546 1.584875 -0.583088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487274 0.000000 3 C 2.485229 1.343379 0.000000 4 H 3.485611 2.136482 1.080320 0.000000 5 C 2.878102 2.472041 3.677278 4.045146 0.000000 6 C 2.471300 2.875640 4.218229 4.876679 1.457540 7 H 3.965107 3.472379 4.574227 4.764562 1.088365 8 H 3.472561 3.963418 5.305240 5.935923 2.183460 9 C 1.343561 2.486633 2.942382 4.022567 4.220399 10 H 2.138099 3.487584 4.022403 5.102634 4.880629 11 H 2.140980 2.771444 2.700610 3.723708 4.920967 12 H 2.770239 2.141248 1.080328 1.801248 4.603055 13 C 2.527077 1.474409 2.442960 2.702401 1.347461 14 H 3.499432 2.188465 2.638945 2.437643 2.130253 15 C 1.474052 2.525934 3.779125 4.661680 2.439169 16 H 2.187153 3.497805 4.656259 5.611181 3.443559 17 O 3.488543 3.155536 3.828837 4.171745 3.085620 18 S 3.099924 3.397305 4.217617 4.851519 3.480637 19 O 3.331593 3.953068 4.555546 5.325341 4.623116 6 7 8 9 10 6 C 0.000000 7 H 2.184713 0.000000 8 H 1.089179 2.459509 0.000000 9 C 3.676190 5.306554 4.573904 0.000000 10 H 4.046482 5.939255 4.766726 1.080456 0.000000 11 H 4.601590 6.003664 5.561341 1.080655 1.800966 12 H 4.919341 5.561945 6.003066 2.700869 3.723165 13 C 2.436554 2.133718 3.392694 3.780996 4.664708 14 H 3.440605 2.492228 4.305003 4.659302 5.615071 15 C 1.348170 3.395271 2.135143 2.442274 2.703914 16 H 2.132330 4.308484 2.495841 2.636588 2.437460 17 O 3.390964 3.594864 4.038721 4.407469 5.038695 18 S 3.166923 4.162190 3.722482 3.789631 4.160271 19 O 4.089117 5.430426 4.658470 3.499373 3.643726 11 12 13 14 15 11 H 0.000000 12 H 2.083653 0.000000 13 C 4.220410 3.453635 0.000000 14 H 4.924883 3.719249 1.090837 0.000000 15 C 3.452959 4.218763 2.831189 3.921753 0.000000 16 H 3.717211 4.921662 3.921854 5.012338 1.090757 17 O 4.878672 4.470325 2.949503 3.368594 3.546408 18 S 4.418199 4.635791 3.565630 4.288871 2.949495 19 O 4.013216 4.648786 4.553640 5.318392 3.426544 16 17 18 19 16 H 0.000000 17 O 4.284022 0.000000 18 S 3.380578 1.409641 0.000000 19 O 3.537943 2.620827 1.409345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236804 0.9151861 0.8137683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3674003137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990308959672E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.04D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 0.000447850 -0.000123026 0.000308344 2 6 0.000513001 -0.000138742 0.000339575 3 6 0.000128846 -0.000087475 0.000091416 4 1 0.000012933 -0.000006939 0.000008756 5 6 0.000743189 -0.000170805 0.000546028 6 6 0.000553202 -0.000149369 0.000387107 7 1 0.000075043 -0.000014445 0.000056707 8 1 0.000041903 -0.000011531 0.000028290 9 6 0.000220036 -0.000086324 0.000117964 10 1 0.000012453 -0.000005976 0.000004259 11 1 0.000007638 -0.000005867 0.000002414 12 1 -0.000020247 -0.000012121 -0.000013052 13 6 0.000871385 -0.000195008 0.000626380 14 1 0.000096611 -0.000015465 0.000082051 15 6 0.000552476 -0.000140581 0.000396566 16 1 0.000044066 -0.000011506 0.000031756 17 8 -0.001914352 0.000359017 -0.001406348 18 16 -0.001849774 0.000550950 -0.001655882 19 8 -0.000536256 0.000265213 0.000047671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914352 RMS 0.000537570 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705093 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 7.32126 # 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 0.969623 0.745442 0.808137 2 6 0 1.635954 -0.067157 -0.244281 3 6 0 2.431282 0.472039 -1.183111 4 1 0 2.913568 -0.108315 -1.956200 5 6 0 0.565934 -2.100460 0.667025 6 6 0 -0.113557 -1.298642 1.676991 7 1 0 0.377360 -3.172396 0.666556 8 1 0 -0.764685 -1.822191 2.375689 9 6 0 1.168575 2.067378 0.942423 10 1 0 0.682534 2.668607 1.697189 11 1 0 1.822400 2.643216 0.303109 12 1 0 2.650713 1.527723 -1.250034 13 6 0 1.381105 -1.519248 -0.234696 14 1 0 1.879154 -2.102658 -1.010248 15 6 0 0.065069 0.036427 1.731035 16 1 0 -0.433135 0.649174 2.483391 17 8 0 -1.205322 -0.745056 -1.516096 18 16 0 -1.749228 0.194055 -0.617038 19 8 0 -1.953227 1.587882 -0.582673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487245 0.000000 3 C 2.485209 1.343384 0.000000 4 H 3.485596 2.136506 1.080313 0.000000 5 C 2.877852 2.471789 3.676993 4.044915 0.000000 6 C 2.471126 2.875523 4.218021 4.876519 1.457618 7 H 3.964880 3.472203 4.574032 4.764430 1.088397 8 H 3.472431 3.963263 5.304974 5.935670 2.183463 9 C 1.343551 2.486553 2.942351 4.022519 4.220176 10 H 2.138082 3.487509 4.022332 5.102554 4.880453 11 H 2.140988 2.771375 2.700667 3.723715 4.920732 12 H 2.770216 2.141242 1.080323 1.801217 4.602731 13 C 2.526982 1.474317 2.442865 2.702361 1.347371 14 H 3.499348 2.188405 2.638900 2.437672 2.130210 15 C 1.473994 2.525922 3.779017 4.661609 2.439112 16 H 2.187116 3.497779 4.656125 5.611077 3.443517 17 O 3.514830 3.185892 3.849297 4.190988 3.120975 18 S 3.118862 3.415646 4.227811 4.860705 3.503369 19 O 3.344714 3.966848 4.563941 5.333794 4.638080 6 7 8 9 10 6 C 0.000000 7 H 2.184704 0.000000 8 H 1.089151 2.459360 0.000000 9 C 3.676077 5.306350 4.573892 0.000000 10 H 4.046385 5.939077 4.766766 1.080455 0.000000 11 H 4.601491 6.003464 5.561335 1.080647 1.800943 12 H 4.919045 5.561706 6.002727 2.700894 3.723099 13 C 2.436642 2.133695 3.392682 3.780828 4.664580 14 H 3.440725 2.492267 4.305010 4.659081 5.614897 15 C 1.348050 3.395171 2.135072 2.442211 2.703845 16 H 2.132228 4.308385 2.495830 2.636543 2.437404 17 O 3.419680 3.627786 4.062065 4.426001 5.053938 18 S 3.188437 4.183656 3.740452 3.801951 4.170433 19 O 4.101522 5.445406 4.668311 3.507347 3.648694 11 12 13 14 15 11 H 0.000000 12 H 2.083910 0.000000 13 C 4.220200 3.453527 0.000000 14 H 4.924576 3.719202 1.090825 0.000000 15 C 3.452902 4.218565 2.831284 3.921889 0.000000 16 H 3.717159 4.921426 3.921928 5.012461 1.090737 17 O 4.894588 4.483895 2.988472 3.407779 3.573299 18 S 4.427368 4.640995 3.588952 4.312152 2.971526 19 O 4.019167 4.652446 4.570899 5.337607 3.440025 16 17 18 19 16 H 0.000000 17 O 4.305351 0.000000 18 S 3.398808 1.409280 0.000000 19 O 3.548606 2.621686 1.409095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218554 0.9063867 0.8075350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8875786011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000009 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101861971166E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.06D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 0.000406034 -0.000111079 0.000277842 2 6 0.000457597 -0.000124010 0.000302657 3 6 0.000140006 -0.000084922 0.000097253 4 1 0.000013843 -0.000006925 0.000009393 5 6 0.000696477 -0.000158002 0.000514012 6 6 0.000535284 -0.000139906 0.000377024 7 1 0.000071240 -0.000012955 0.000053847 8 1 0.000042450 -0.000011203 0.000029446 9 6 0.000224603 -0.000081944 0.000125809 10 1 0.000014360 -0.000005890 0.000006383 11 1 0.000010016 -0.000005761 0.000004367 12 1 -0.000014211 -0.000011308 -0.000009231 13 6 0.000768686 -0.000169625 0.000551211 14 1 0.000083320 -0.000013447 0.000069551 15 6 0.000500575 -0.000126088 0.000357469 16 1 0.000038647 -0.000010163 0.000027541 17 8 -0.001741991 0.000342154 -0.001281078 18 16 -0.001748789 0.000497119 -0.001536499 19 8 -0.000498148 0.000233954 0.000023004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748789 RMS 0.000495756 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003517939 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.62633 # 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 0.975702 0.743676 0.812319 2 6 0 1.642630 -0.069048 -0.239585 3 6 0 2.433667 0.470756 -1.181691 4 1 0 2.916255 -0.109686 -1.954515 5 6 0 0.576604 -2.102807 0.674759 6 6 0 -0.105293 -1.300627 1.682909 7 1 0 0.390374 -3.175181 0.676313 8 1 0 -0.756663 -1.824220 2.381305 9 6 0 1.172140 2.066194 0.944459 10 1 0 0.685355 2.667616 1.698588 11 1 0 1.824550 2.642336 0.303987 12 1 0 2.649000 1.527075 -1.251758 13 6 0 1.392433 -1.521836 -0.226405 14 1 0 1.894214 -2.105918 -0.999024 15 6 0 0.072666 0.034443 1.736451 16 1 0 -0.426302 0.647330 2.488157 17 8 0 -1.224845 -0.741393 -1.530805 18 16 0 -1.759350 0.196834 -0.625725 19 8 0 -1.958985 1.590809 -0.582497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487217 0.000000 3 C 2.485201 1.343388 0.000000 4 H 3.485591 2.136529 1.080306 0.000000 5 C 2.877616 2.471561 3.676726 4.044698 0.000000 6 C 2.470962 2.875414 4.217825 4.876366 1.457684 7 H 3.964663 3.472042 4.573847 4.764304 1.088425 8 H 3.472305 3.963118 5.304721 5.935427 2.183463 9 C 1.343541 2.486479 2.942343 4.022492 4.219950 10 H 2.138064 3.487437 4.022288 5.102498 4.880266 11 H 2.140994 2.771312 2.700745 3.723745 4.920491 12 H 2.770208 2.141234 1.080318 1.801188 4.602427 13 C 2.526887 1.474234 2.442777 2.702325 1.347294 14 H 3.499260 2.188352 2.638868 2.437719 2.130177 15 C 1.473942 2.525908 3.778921 4.661545 2.439053 16 H 2.187082 3.497749 4.656005 5.610980 3.443470 17 O 3.540914 3.215853 3.869870 4.210380 3.156450 18 S 3.138076 3.434133 4.238576 4.870413 3.526512 19 O 3.357906 3.980495 4.572629 5.342479 4.653246 6 7 8 9 10 6 C 0.000000 7 H 2.184691 0.000000 8 H 1.089123 2.459225 0.000000 9 C 3.675953 5.306136 4.573854 0.000000 10 H 4.046273 5.938884 4.766772 1.080453 0.000000 11 H 4.601378 6.003249 5.561298 1.080640 1.800921 12 H 4.918770 5.561480 6.002405 2.700950 3.723074 13 C 2.436719 2.133676 3.392669 3.780663 4.664447 14 H 3.440827 2.492310 4.305012 4.658867 5.614720 15 C 1.347942 3.395072 2.135006 2.442153 2.703780 16 H 2.132137 4.308286 2.495820 2.636512 2.437367 17 O 3.448782 3.661096 4.086112 4.444661 5.069436 18 S 3.210621 4.205603 3.759291 3.814921 4.181361 19 O 4.114443 5.460655 4.678902 3.515896 3.654504 11 12 13 14 15 11 H 0.000000 12 H 2.084195 0.000000 13 C 4.219996 3.453428 0.000000 14 H 4.924288 3.719168 1.090814 0.000000 15 C 3.452848 4.218393 2.831359 3.921990 0.000000 16 H 3.717120 4.921219 3.921980 5.012544 1.090716 17 O 4.910692 4.497831 3.026664 3.445758 3.600058 18 S 4.437250 4.647043 3.612066 4.334807 2.993748 19 O 4.025754 4.656769 4.587740 5.355971 3.453607 16 17 18 19 16 H 0.000000 17 O 4.326462 0.000000 18 S 3.417049 1.408948 0.000000 19 O 3.559240 2.622482 1.408861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200873 0.8975908 0.8012691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4098347041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104461456565E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371073 -0.000100542 0.000253151 2 6 0.000409499 -0.000111034 0.000271124 3 6 0.000145886 -0.000081182 0.000100326 4 1 0.000014100 -0.000006729 0.000009597 5 6 0.000647045 -0.000144910 0.000479490 6 6 0.000514524 -0.000130070 0.000365381 7 1 0.000066654 -0.000011478 0.000050371 8 1 0.000042362 -0.000010704 0.000030040 9 6 0.000224566 -0.000077013 0.000129479 10 1 0.000015663 -0.000005683 0.000007913 11 1 0.000011299 -0.000005549 0.000005508 12 1 -0.000009360 -0.000010404 -0.000006114 13 6 0.000677320 -0.000147965 0.000485231 14 1 0.000071739 -0.000011771 0.000058837 15 6 0.000459884 -0.000114120 0.000327997 16 1 0.000034954 -0.000009148 0.000024752 17 8 -0.001580116 0.000324043 -0.001165863 18 16 -0.001653445 0.000448770 -0.001428005 19 8 -0.000463646 0.000205490 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653445 RMS 0.000457372 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361036 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.93142 # 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 0.981779 0.741948 0.816492 2 6 0 1.649158 -0.070883 -0.235006 3 6 0 2.436303 0.469425 -1.180084 4 1 0 2.919169 -0.111111 -1.952653 5 6 0 0.587350 -2.105136 0.682584 6 6 0 -0.096663 -1.302646 1.689132 7 1 0 0.403525 -3.177945 0.686204 8 1 0 -0.747987 -1.826319 2.387470 9 6 0 1.175984 2.064976 0.946706 10 1 0 0.688650 2.666552 1.700354 11 1 0 1.827039 2.641396 0.305120 12 1 0 2.647927 1.526295 -1.253006 13 6 0 1.403292 -1.524300 -0.218466 14 1 0 1.908241 -2.108942 -0.988579 15 6 0 0.080317 0.032487 1.741910 16 1 0 -0.419471 0.645526 2.492917 17 8 0 -1.244097 -0.737621 -1.545379 18 16 0 -1.769764 0.199549 -0.634524 19 8 0 -1.964828 1.593651 -0.582575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487192 0.000000 3 C 2.485201 1.343392 0.000000 4 H 3.485592 2.136552 1.080298 0.000000 5 C 2.877394 2.471355 3.676483 4.044501 0.000000 6 C 2.470810 2.875316 4.217648 4.876228 1.457740 7 H 3.964457 3.471896 4.573678 4.764190 1.088450 8 H 3.472183 3.962984 5.304487 5.935203 2.183461 9 C 1.343531 2.486410 2.942349 4.022478 4.219726 10 H 2.138045 3.487370 4.022260 5.102459 4.880075 11 H 2.140997 2.771252 2.700831 3.723785 4.920252 12 H 2.770212 2.141225 1.080313 1.801159 4.602150 13 C 2.526795 1.474159 2.442696 2.702294 1.347228 14 H 3.499170 2.188305 2.638845 2.437775 2.130153 15 C 1.473895 2.525896 3.778841 4.661491 2.438993 16 H 2.187052 3.497718 4.655898 5.610892 3.443419 17 O 3.566803 3.245388 3.890469 4.229796 3.191883 18 S 3.157631 3.452793 4.249879 4.880581 3.549977 19 O 3.371242 3.994042 4.581577 5.351331 4.668539 6 7 8 9 10 6 C 0.000000 7 H 2.184675 0.000000 8 H 1.089097 2.459102 0.000000 9 C 3.675827 5.305919 4.573800 0.000000 10 H 4.046156 5.938682 4.766754 1.080451 0.000000 11 H 4.601259 6.003029 5.561242 1.080632 1.800900 12 H 4.918522 5.561273 6.002110 2.701023 3.723075 13 C 2.436786 2.133660 3.392657 3.780502 4.664314 14 H 3.440914 2.492355 4.305012 4.658661 5.614544 15 C 1.347845 3.394975 2.134946 2.442099 2.703719 16 H 2.132052 4.308186 2.495808 2.636491 2.437342 17 O 3.478207 3.694564 4.110801 4.463388 5.085144 18 S 3.233456 4.227881 3.778970 3.828517 4.193038 19 O 4.127860 5.476041 4.690209 3.524989 3.661124 11 12 13 14 15 11 H 0.000000 12 H 2.084482 0.000000 13 C 4.219802 3.453335 0.000000 14 H 4.924019 3.719141 1.090804 0.000000 15 C 3.452798 4.218248 2.831417 3.922065 0.000000 16 H 3.717090 4.921039 3.922016 5.012599 1.090695 17 O 4.926863 4.512056 3.064022 3.482497 3.626763 18 S 4.447757 4.653899 3.634976 4.356857 3.016314 19 O 4.032868 4.661708 4.604175 5.373517 3.467431 16 17 18 19 16 H 0.000000 17 O 4.347521 0.000000 18 S 3.435560 1.408641 0.000000 19 O 3.570114 2.623218 1.408641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183652 0.8888078 0.7949797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9342714817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106849357371E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341799 -0.000091171 0.000233280 2 6 0.000367649 -0.000099534 0.000244207 3 6 0.000147607 -0.000076742 0.000101335 4 1 0.000013848 -0.000006425 0.000009476 5 6 0.000596505 -0.000131865 0.000443788 6 6 0.000492118 -0.000120224 0.000352865 7 1 0.000061565 -0.000010101 0.000046513 8 1 0.000041821 -0.000010095 0.000030212 9 6 0.000220891 -0.000071721 0.000129958 10 1 0.000016475 -0.000005395 0.000008966 11 1 0.000011714 -0.000005264 0.000006027 12 1 -0.000005489 -0.000009467 -0.000003581 13 6 0.000595920 -0.000129388 0.000427260 14 1 0.000061603 -0.000010367 0.000049654 15 6 0.000428320 -0.000104036 0.000306234 16 1 0.000032595 -0.000008351 0.000023112 17 8 -0.001429553 0.000305246 -0.001061033 18 16 -0.001563068 0.000405290 -0.001329259 19 8 -0.000432320 0.000179611 -0.000019014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563068 RMS 0.000422216 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230519 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 8.23650 # 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 0.987894 0.740250 0.820698 2 6 0 1.655555 -0.072668 -0.230522 3 6 0 2.439152 0.468061 -1.178308 4 1 0 2.922232 -0.112567 -1.950662 5 6 0 0.598084 -2.107430 0.690443 6 6 0 -0.087695 -1.304686 1.695654 7 1 0 0.416644 -3.180659 0.696109 8 1 0 -0.738703 -1.828469 2.394163 9 6 0 1.180067 2.063738 0.949134 10 1 0 0.692379 2.665435 1.702452 11 1 0 1.829754 2.640425 0.306415 12 1 0 2.647444 1.525407 -1.253806 13 6 0 1.413679 -1.526647 -0.210869 14 1 0 1.921256 -2.111747 -0.978889 15 6 0 0.088117 0.030549 1.747503 16 1 0 -0.412444 0.643735 2.497843 17 8 0 -1.263027 -0.733756 -1.559811 18 16 0 -1.780466 0.202196 -0.643448 19 8 0 -1.970763 1.596400 -0.582919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487169 0.000000 3 C 2.485208 1.343395 0.000000 4 H 3.485599 2.136574 1.080290 0.000000 5 C 2.877186 2.471169 3.676264 4.044327 0.000000 6 C 2.470669 2.875229 4.217493 4.876109 1.457786 7 H 3.964263 3.471765 4.573526 4.764091 1.088473 8 H 3.472067 3.962863 5.304278 5.935005 2.183456 9 C 1.343520 2.486345 2.942362 4.022470 4.219511 10 H 2.138026 3.487306 4.022244 5.102429 4.879887 11 H 2.140999 2.771195 2.700914 3.723825 4.920022 12 H 2.770224 2.141214 1.080309 1.801132 4.601900 13 C 2.526707 1.474091 2.442620 2.702265 1.347170 14 H 3.499081 2.188263 2.638824 2.437831 2.130135 15 C 1.473853 2.525885 3.778776 4.661450 2.438933 16 H 2.187024 3.497688 4.655807 5.610816 3.443366 17 O 3.592516 3.274473 3.911015 4.249122 3.227129 18 S 3.177585 3.471642 4.261683 4.891141 3.573673 19 O 3.384787 4.007512 4.590750 5.360289 4.683886 6 7 8 9 10 6 C 0.000000 7 H 2.184657 0.000000 8 H 1.089071 2.458990 0.000000 9 C 3.675703 5.305709 4.573737 0.000000 10 H 4.046037 5.938482 4.766722 1.080447 0.000000 11 H 4.601140 6.002813 5.561176 1.080624 1.800879 12 H 4.918305 5.561088 6.001846 2.701100 3.723090 13 C 2.436847 2.133646 3.392644 3.780351 4.664185 14 H 3.440991 2.492398 4.305010 4.658467 5.614374 15 C 1.347757 3.394881 2.134889 2.442050 2.703662 16 H 2.131973 4.308088 2.495794 2.636474 2.437324 17 O 3.507909 3.727977 4.136088 4.482130 5.101027 18 S 3.256926 4.250343 3.799467 3.842709 4.205443 19 O 4.141755 5.491441 4.702203 3.534589 3.668525 11 12 13 14 15 11 H 0.000000 12 H 2.084747 0.000000 13 C 4.219620 3.453249 0.000000 14 H 4.923771 3.719115 1.090794 0.000000 15 C 3.452750 4.218129 2.831465 3.922122 0.000000 16 H 3.717065 4.920886 3.922040 5.012634 1.090673 17 O 4.942994 4.526505 3.100496 3.517952 3.653503 18 S 4.458799 4.661525 3.657675 4.378310 3.039360 19 O 4.040400 4.667222 4.620204 5.390265 3.481629 16 17 18 19 16 H 0.000000 17 O 4.368699 0.000000 18 S 3.454584 1.408358 0.000000 19 O 3.581483 2.623897 1.408432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166784 0.8800469 0.7886762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4609730245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109044461111E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317111 -0.000082767 0.000217279 2 6 0.000331021 -0.000089252 0.000221155 3 6 0.000146214 -0.000071954 0.000100880 4 1 0.000013231 -0.000006060 0.000009131 5 6 0.000546213 -0.000119145 0.000408094 6 6 0.000469106 -0.000110676 0.000340064 7 1 0.000056230 -0.000008878 0.000042481 8 1 0.000040988 -0.000009421 0.000030086 9 6 0.000214515 -0.000066250 0.000128122 10 1 0.000016910 -0.000005054 0.000009655 11 1 0.000011468 -0.000004933 0.000006086 12 1 -0.000002392 -0.000008529 -0.000001505 13 6 0.000523202 -0.000113371 0.000376211 14 1 0.000052687 -0.000009181 0.000041767 15 6 0.000403962 -0.000095335 0.000290466 16 1 0.000031234 -0.000007691 0.000022357 17 8 -0.001290863 0.000286250 -0.000966585 18 16 -0.001477031 0.000366122 -0.001239340 19 8 -0.000403805 0.000156125 -0.000036403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477031 RMS 0.000390101 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124577 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 8.54158 # 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 0.994084 0.738580 0.824975 2 6 0 1.661831 -0.074405 -0.226109 3 6 0 2.442180 0.466674 -1.176377 4 1 0 2.925375 -0.114037 -1.948586 5 6 0 0.608725 -2.109674 0.698285 6 6 0 -0.078410 -1.306736 1.702472 7 1 0 0.429580 -3.183296 0.705924 8 1 0 -0.728845 -1.830656 2.401374 9 6 0 1.184350 2.062496 0.951717 10 1 0 0.696504 2.664284 1.704852 11 1 0 1.832589 2.639450 0.307790 12 1 0 2.647511 1.524428 -1.254175 13 6 0 1.423580 -1.528879 -0.203613 14 1 0 1.933262 -2.114346 -0.969946 15 6 0 0.096155 0.028620 1.753311 16 1 0 -0.405037 0.641933 2.503092 17 8 0 -1.281595 -0.729811 -1.574104 18 16 0 -1.791445 0.204770 -0.652505 19 8 0 -1.976795 1.599050 -0.583538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487147 0.000000 3 C 2.485221 1.343399 0.000000 4 H 3.485610 2.136595 1.080282 0.000000 5 C 2.876994 2.471003 3.676069 4.044175 0.000000 6 C 2.470539 2.875154 4.217361 4.876011 1.457826 7 H 3.964082 3.471647 4.573390 4.764007 1.088493 8 H 3.471958 3.962754 5.304096 5.934834 2.183450 9 C 1.343511 2.486284 2.942375 4.022464 4.219310 10 H 2.138007 3.487245 4.022232 5.102405 4.879708 11 H 2.141000 2.771140 2.700983 3.723856 4.919807 12 H 2.770243 2.141203 1.080304 1.801106 4.601679 13 C 2.526624 1.474031 2.442550 2.702239 1.347120 14 H 3.498997 2.188225 2.638802 2.437880 2.130121 15 C 1.473814 2.525878 3.778730 4.661424 2.438874 16 H 2.186998 3.497660 4.655734 5.610755 3.443310 17 O 3.618074 3.303090 3.931445 4.268256 3.262068 18 S 3.197979 3.490683 4.273946 4.902025 3.597514 19 O 3.398593 4.020921 4.600116 5.369291 4.699215 6 7 8 9 10 6 C 0.000000 7 H 2.184638 0.000000 8 H 1.089046 2.458889 0.000000 9 C 3.675585 5.305510 4.573670 0.000000 10 H 4.045923 5.938291 4.766681 1.080442 0.000000 11 H 4.601026 6.002609 5.561105 1.080616 1.800857 12 H 4.918120 5.560924 6.001618 2.701170 3.723109 13 C 2.436901 2.133633 3.392633 3.780211 4.664064 14 H 3.441058 2.492439 4.305007 4.658290 5.614215 15 C 1.347676 3.394790 2.134834 2.442002 2.703607 16 H 2.131898 4.307990 2.495776 2.636459 2.437311 17 O 3.537859 3.761148 4.161949 4.500848 5.117060 18 S 3.281015 4.272854 3.820767 3.857465 4.218557 19 O 4.156116 5.506740 4.714867 3.544662 3.676680 11 12 13 14 15 11 H 0.000000 12 H 2.084972 0.000000 13 C 4.219454 3.453169 0.000000 14 H 4.923547 3.719088 1.090785 0.000000 15 C 3.452705 4.218037 2.831504 3.922166 0.000000 16 H 3.717042 4.920763 3.922056 5.012655 1.090651 17 O 4.958990 4.541126 3.136037 3.552076 3.680366 18 S 4.470286 4.669886 3.680140 4.399149 3.063007 19 O 4.048247 4.673278 4.635821 5.406215 3.496317 16 17 18 19 16 H 0.000000 17 O 4.390167 0.000000 18 S 3.474340 1.408095 0.000000 19 O 3.593575 2.624522 1.408236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150161 0.8713177 0.7823687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9900477436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111064496141E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295993 -0.000075174 0.000204292 2 6 0.000298701 -0.000080011 0.000201316 3 6 0.000142651 -0.000067052 0.000099466 4 1 0.000012365 -0.000005666 0.000008647 5 6 0.000497287 -0.000106972 0.000373359 6 6 0.000446347 -0.000101637 0.000327516 7 1 0.000050839 -0.000007824 0.000038436 8 1 0.000040003 -0.000008724 0.000029765 9 6 0.000206278 -0.000060752 0.000124709 10 1 0.000017061 -0.000004685 0.000010067 11 1 0.000010747 -0.000004590 0.000005844 12 1 0.000000088 -0.000007614 0.000000199 13 6 0.000458020 -0.000099465 0.000331108 14 1 0.000044792 -0.000008167 0.000034973 15 6 0.000385090 -0.000087630 0.000279147 16 1 0.000030599 -0.000007114 0.000022235 17 8 -0.001164326 0.000267479 -0.000882221 18 16 -0.001394736 0.000330776 -0.001157430 19 8 -0.000377800 0.000134821 -0.000051429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394736 RMS 0.000360838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048406 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 8.84666 # 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 1.000373 0.736935 0.829353 2 6 0 1.667989 -0.076093 -0.221753 3 6 0 2.445355 0.465275 -1.174303 4 1 0 2.928533 -0.115507 -1.946456 5 6 0 0.619201 -2.111853 0.706066 6 6 0 -0.068824 -1.308786 1.709590 7 1 0 0.442200 -3.185835 0.715556 8 1 0 -0.718431 -1.832867 2.409104 9 6 0 1.188800 2.061263 0.954431 10 1 0 0.700992 2.663115 1.707531 11 1 0 1.835449 2.638496 0.309171 12 1 0 2.648098 1.523373 -1.254127 13 6 0 1.432976 -1.530998 -0.196701 14 1 0 1.944243 -2.116747 -0.961748 15 6 0 0.104503 0.026694 1.759406 16 1 0 -0.397094 0.640103 2.508805 17 8 0 -1.299770 -0.725800 -1.588264 18 16 0 -1.802681 0.207266 -0.661703 19 8 0 -1.982926 1.601592 -0.584438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487128 0.000000 3 C 2.485238 1.343402 0.000000 4 H 3.485624 2.136615 1.080273 0.000000 5 C 2.876819 2.470855 3.675897 4.044044 0.000000 6 C 2.470420 2.875089 4.217254 4.875935 1.457860 7 H 3.963916 3.471542 4.573271 4.763935 1.088511 8 H 3.471855 3.962658 5.303942 5.934692 2.183444 9 C 1.343501 2.486227 2.942383 4.022456 4.219127 10 H 2.137989 3.487188 4.022222 5.102381 4.879543 11 H 2.141000 2.771086 2.701031 3.723871 4.919615 12 H 2.770266 2.141192 1.080300 1.801081 4.601484 13 C 2.526549 1.473976 2.442483 2.702212 1.347075 14 H 3.498919 2.188190 2.638774 2.437917 2.130110 15 C 1.473778 2.525875 3.778702 4.661414 2.438816 16 H 2.186973 3.497635 4.655681 5.610712 3.443252 17 O 3.643504 3.331225 3.951706 4.287109 3.296596 18 S 3.218836 3.509900 4.286623 4.913162 3.621411 19 O 3.412698 4.034272 4.609645 5.378285 4.714461 6 7 8 9 10 6 C 0.000000 7 H 2.184619 0.000000 8 H 1.089022 2.458798 0.000000 9 C 3.675475 5.305329 4.573604 0.000000 10 H 4.045815 5.938114 4.766636 1.080435 0.000000 11 H 4.600921 6.002427 5.561035 1.080609 1.800836 12 H 4.917968 5.560781 6.001427 2.701223 3.723123 13 C 2.436950 2.133621 3.392623 3.780088 4.663955 14 H 3.441117 2.492476 4.305004 4.658133 5.614072 15 C 1.347602 3.394702 2.134782 2.441957 2.703554 16 H 2.131824 4.307894 2.495752 2.636443 2.437296 17 O 3.568045 3.793919 4.188377 4.519514 5.133231 18 S 3.305708 4.295284 3.842862 3.872745 4.232356 19 O 4.170930 5.521837 4.728186 3.555174 3.685562 11 12 13 14 15 11 H 0.000000 12 H 2.085137 0.000000 13 C 4.219309 3.453093 0.000000 14 H 4.923353 3.719055 1.090777 0.000000 15 C 3.452661 4.217974 2.831536 3.922201 0.000000 16 H 3.717017 4.920672 3.922065 5.012666 1.090628 17 O 4.974771 4.555885 3.170599 3.584812 3.707442 18 S 4.482128 4.678947 3.702333 4.419333 3.087349 19 O 4.056316 4.679849 4.651005 5.421353 3.511590 16 17 18 19 16 H 0.000000 17 O 4.412084 0.000000 18 S 3.495016 1.407852 0.000000 19 O 3.606588 2.625095 1.408049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133684 0.8626312 0.7760679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5216597366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112926143400E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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 0.000277612 -0.000068266 0.000193605 2 6 0.000269917 -0.000071667 0.000184108 3 6 0.000137666 -0.000062200 0.000097470 4 1 0.000011357 -0.000005260 0.000008100 5 6 0.000450550 -0.000095474 0.000340303 6 6 0.000424421 -0.000093226 0.000315527 7 1 0.000045567 -0.000006936 0.000034520 8 1 0.000038979 -0.000008033 0.000029325 9 6 0.000196848 -0.000055357 0.000120293 10 1 0.000017014 -0.000004305 0.000010270 11 1 0.000009697 -0.000004267 0.000005427 12 1 0.000002097 -0.000006737 0.000001616 13 6 0.000399392 -0.000087325 0.000291130 14 1 0.000037746 -0.000007278 0.000029103 15 6 0.000370275 -0.000080669 0.000271017 16 1 0.000030460 -0.000006600 0.000022511 17 8 -0.001049905 0.000249266 -0.000807403 18 16 -0.001315639 0.000298788 -0.001082748 19 8 -0.000354054 0.000115546 -0.000064174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315639 RMS 0.000334219 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003006967 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 9.15174 # 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 1.006778 0.735316 0.833857 2 6 0 1.674026 -0.077733 -0.217442 3 6 0 2.448650 0.463873 -1.172093 4 1 0 2.931654 -0.116964 -1.944301 5 6 0 0.629446 -2.113958 0.713750 6 6 0 -0.058946 -1.310828 1.717014 7 1 0 0.454389 -3.188257 0.724934 8 1 0 -0.707471 -1.835089 2.417359 9 6 0 1.193383 2.060052 0.957258 10 1 0 0.705816 2.661944 1.710470 11 1 0 1.838252 2.637584 0.310497 12 1 0 2.649183 1.522255 -1.253666 13 6 0 1.441840 -1.533002 -0.190138 14 1 0 1.954171 -2.118955 -0.954305 15 6 0 0.113222 0.024770 1.765847 16 1 0 -0.388485 0.638233 2.515094 17 8 0 -1.317531 -0.721737 -1.602309 18 16 0 -1.814145 0.209677 -0.671041 19 8 0 -1.989157 1.604017 -0.585620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487111 0.000000 3 C 2.485259 1.343406 0.000000 4 H 3.485641 2.136635 1.080264 0.000000 5 C 2.876659 2.470724 3.675748 4.043931 0.000000 6 C 2.470312 2.875036 4.217172 4.875882 1.457888 7 H 3.963764 3.471447 4.573166 4.763874 1.088526 8 H 3.471760 3.962575 5.303819 5.934582 2.183437 9 C 1.343493 2.486174 2.942383 4.022441 4.218966 10 H 2.137972 3.487134 4.022208 5.102356 4.879397 11 H 2.140999 2.771036 2.701052 3.723866 4.919449 12 H 2.770292 2.141180 1.080296 1.801057 4.601316 13 C 2.526482 1.473927 2.442419 2.702183 1.347037 14 H 3.498849 2.188158 2.638739 2.437936 2.130101 15 C 1.473745 2.525876 3.778694 4.661421 2.438760 16 H 2.186949 3.497615 4.655652 5.610691 3.443193 17 O 3.668832 3.358871 3.971760 4.305611 3.330635 18 S 3.240158 3.529262 4.299662 4.924479 3.645280 19 O 3.427125 4.047560 4.619308 5.387223 4.729565 6 7 8 9 10 6 C 0.000000 7 H 2.184600 0.000000 8 H 1.088998 2.458716 0.000000 9 C 3.675376 5.305171 4.573540 0.000000 10 H 4.045717 5.937958 4.766590 1.080428 0.000000 11 H 4.600827 6.002272 5.560969 1.080601 1.800814 12 H 4.917851 5.560656 6.001276 2.701252 3.723126 13 C 2.436996 2.133609 3.392615 3.779984 4.663862 14 H 3.441171 2.492508 4.305001 4.658001 5.613948 15 C 1.347534 3.394619 2.134732 2.441913 2.703502 16 H 2.131753 4.307800 2.495722 2.636424 2.437277 17 O 3.598468 3.826157 4.215383 4.538108 5.149538 18 S 3.330986 4.317517 3.865748 3.888504 4.246812 19 O 4.186187 5.536638 4.742157 3.566090 3.695148 11 12 13 14 15 11 H 0.000000 12 H 2.085228 0.000000 13 C 4.219190 3.453022 0.000000 14 H 4.923193 3.719015 1.090769 0.000000 15 C 3.452618 4.217940 2.831564 3.922229 0.000000 16 H 3.716990 4.920618 3.922070 5.012670 1.090605 17 O 4.990274 4.570763 3.204139 3.616098 3.734810 18 S 4.494236 4.688668 3.724196 4.438803 3.112453 19 O 4.064523 4.686915 4.665729 5.435650 3.527523 16 17 18 19 16 H 0.000000 17 O 4.434598 0.000000 18 S 3.516764 1.407628 0.000000 19 O 3.620679 2.625618 1.407874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117264 0.8539991 0.7697854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0560431421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000564 -0.000149 0.000408 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114644952261E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-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 0.000261288 -0.000061951 0.000184634 2 6 0.000244040 -0.000064115 0.000169057 3 6 0.000131852 -0.000057492 0.000095154 4 1 0.000010275 -0.000004853 0.000007534 5 6 0.000406563 -0.000084731 0.000309410 6 6 0.000403712 -0.000085503 0.000304261 7 1 0.000040524 -0.000006184 0.000030821 8 1 0.000037986 -0.000007362 0.000028803 9 6 0.000186755 -0.000050168 0.000115300 10 1 0.000016838 -0.000003931 0.000010325 11 1 0.000008419 -0.000003989 0.000004935 12 1 0.000003745 -0.000005915 0.000002807 13 6 0.000346507 -0.000076673 0.000255610 14 1 0.000031409 -0.000006472 0.000024031 15 6 0.000358327 -0.000074282 0.000265011 16 1 0.000030652 -0.000006147 0.000022989 17 8 -0.000947303 0.000231896 -0.000741403 18 16 -0.001239223 0.000269736 -0.001014516 19 8 -0.000332365 0.000098136 -0.000074764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239223 RMS 0.000310020 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011422 at pt 95 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 9.45682 # 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 1.013309 0.733727 0.838505 2 6 0 1.679933 -0.079322 -0.213168 3 6 0 2.452044 0.462475 -1.169751 4 1 0 2.934695 -0.118400 -1.942138 5 6 0 0.639408 -2.115977 0.721309 6 6 0 -0.048784 -1.312854 1.724751 7 1 0 0.466056 -3.190550 0.733997 8 1 0 -0.695967 -1.837315 2.426151 9 6 0 1.198068 2.058873 0.960180 10 1 0 0.710950 2.660782 1.713657 11 1 0 1.840926 2.636731 0.311721 12 1 0 2.650753 1.521083 -1.252792 13 6 0 1.450141 -1.534888 -0.183934 14 1 0 1.963008 -2.120974 -0.947631 15 6 0 0.122357 0.022845 1.772683 16 1 0 -0.379107 0.636316 2.522053 17 8 0 -1.334871 -0.717637 -1.616257 18 16 0 -1.825798 0.211998 -0.680518 19 8 0 -1.995486 1.606314 -0.587082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487095 0.000000 3 C 2.485282 1.343410 0.000000 4 H 3.485659 2.136655 1.080255 0.000000 5 C 2.876517 2.470608 3.675619 4.043836 0.000000 6 C 2.470216 2.874994 4.217117 4.875853 1.457912 7 H 3.963629 3.471363 4.573073 4.763821 1.088540 8 H 3.471671 3.962505 5.303727 5.934503 2.183430 9 C 1.343486 2.486125 2.942371 4.022418 4.218831 10 H 2.137956 3.487084 4.022189 5.102327 4.879273 11 H 2.140999 2.770987 2.701039 3.723837 4.919313 12 H 2.770321 2.141169 1.080292 1.801034 4.601172 13 C 2.526424 1.473884 2.442357 2.702151 1.347003 14 H 3.498789 2.188129 2.638694 2.437934 2.130094 15 C 1.473715 2.525883 3.778708 4.661447 2.438706 16 H 2.186926 3.497602 4.655648 5.610694 3.443134 17 O 3.694085 3.386022 3.991585 4.323711 3.364127 18 S 3.261926 3.548722 4.313005 4.935903 3.669036 19 O 3.441882 4.060773 4.629081 5.396063 4.744471 6 7 8 9 10 6 C 0.000000 7 H 2.184581 0.000000 8 H 1.088976 2.458643 0.000000 9 C 3.675289 5.305040 4.573480 0.000000 10 H 4.045628 5.937828 4.766544 1.080419 0.000000 11 H 4.600748 6.002149 5.560911 1.080595 1.800791 12 H 4.917770 5.560550 6.001166 2.701251 3.723113 13 C 2.437037 2.133597 3.392607 3.779902 4.663787 14 H 3.441218 2.492535 4.304999 4.657896 5.613848 15 C 1.347471 3.394540 2.134683 2.441869 2.703449 16 H 2.131683 4.307708 2.495686 2.636398 2.437251 17 O 3.629138 3.857763 4.242988 4.556623 5.165987 18 S 3.356825 4.339444 3.889421 3.904690 4.261890 19 O 4.201876 5.551067 4.756775 3.577376 3.705414 11 12 13 14 15 11 H 0.000000 12 H 2.085232 0.000000 13 C 4.219099 3.452953 0.000000 14 H 4.923071 3.718964 1.090762 0.000000 15 C 3.452577 4.217938 2.831588 3.922252 0.000000 16 H 3.716958 4.920602 3.922071 5.012670 1.090582 17 O 5.005454 4.585757 3.236625 3.645877 3.762545 18 S 4.506521 4.699011 3.745661 4.457483 3.138357 19 O 4.072795 4.694462 4.679960 5.449068 3.544168 16 17 18 19 16 H 0.000000 17 O 4.457834 0.000000 18 S 3.539693 1.407422 0.000000 19 O 3.635973 2.626092 1.407708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100827 0.8454345 0.7635332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5934996250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116235211908E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246475 -0.000056156 0.000176897 2 6 0.000220589 -0.000057288 0.000155777 3 6 0.000125626 -0.000052994 0.000092689 4 1 0.000009183 -0.000004447 0.000006995 5 6 0.000365626 -0.000074738 0.000280937 6 6 0.000384402 -0.000078488 0.000293731 7 1 0.000035787 -0.000005535 0.000027403 8 1 0.000037075 -0.000006721 0.000028215 9 6 0.000176376 -0.000045266 0.000110037 10 1 0.000016576 -0.000003573 0.000010258 11 1 0.000007003 -0.000003780 0.000004448 12 1 0.000005101 -0.000005163 0.000003811 13 6 0.000298718 -0.000067291 0.000224013 14 1 0.000025674 -0.000005711 0.000019669 15 6 0.000348291 -0.000068356 0.000260278 16 1 0.000031048 -0.000005763 0.000023502 17 8 -0.000855975 0.000215556 -0.000683377 18 16 -0.001165014 0.000243242 -0.000951926 19 8 -0.000312562 0.000082472 -0.000083358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165014 RMS 0.000287997 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067798 at pt 95 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 9.76189 # 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 1.019965 0.732169 0.843307 2 6 0 1.685696 -0.080857 -0.208930 3 6 0 2.455515 0.461088 -1.167281 4 1 0 2.937623 -0.119807 -1.939981 5 6 0 0.649042 -2.117903 0.728721 6 6 0 -0.038343 -1.314857 1.732808 7 1 0 0.477125 -3.192704 0.742706 8 1 0 -0.683915 -1.839537 2.435495 9 6 0 1.202828 2.057736 0.963185 10 1 0 0.716369 2.659641 1.717078 11 1 0 1.843411 2.635949 0.312805 12 1 0 2.652797 1.519865 -1.251505 13 6 0 1.457846 -1.536656 -0.178098 14 1 0 1.970712 -2.122804 -0.941739 15 6 0 0.131938 0.020922 1.779945 16 1 0 -0.368885 0.634349 2.529747 17 8 0 -1.351791 -0.713510 -1.630134 18 16 0 -1.837591 0.214222 -0.690125 19 8 0 -2.001911 1.608474 -0.588818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487081 0.000000 3 C 2.485308 1.343415 0.000000 4 H 3.485680 2.136674 1.080246 0.000000 5 C 2.876391 2.470506 3.675509 4.043756 0.000000 6 C 2.470130 2.874963 4.217087 4.875848 1.457933 7 H 3.963511 3.471289 4.572993 4.763774 1.088553 8 H 3.471590 3.962448 5.303668 5.934458 2.183423 9 C 1.343479 2.486080 2.942346 4.022385 4.218722 10 H 2.137942 3.487037 4.022163 5.102291 4.879171 11 H 2.140999 2.770941 2.700990 3.723780 4.919209 12 H 2.770351 2.141158 1.080289 1.801013 4.601053 13 C 2.526375 1.473844 2.442295 2.702115 1.346973 14 H 3.498740 2.188103 2.638636 2.437909 2.130088 15 C 1.473687 2.525895 3.778743 4.661493 2.438655 16 H 2.186905 3.497595 4.655671 5.610723 3.443074 17 O 3.719291 3.412683 4.011172 4.341378 3.397036 18 S 3.284099 3.568217 4.326590 4.947361 3.692597 19 O 3.456968 4.073892 4.638940 5.404775 4.759133 6 7 8 9 10 6 C 0.000000 7 H 2.184563 0.000000 8 H 1.088954 2.458579 0.000000 9 C 3.675215 5.304938 4.573426 0.000000 10 H 4.045550 5.937725 4.766500 1.080410 0.000000 11 H 4.600682 6.002062 5.560860 1.080589 1.800768 12 H 4.917724 5.560461 6.001100 2.701216 3.723080 13 C 2.437076 2.133586 3.392602 3.779843 4.663731 14 H 3.441261 2.492557 4.304996 4.657821 5.613774 15 C 1.347413 3.394467 2.134635 2.441826 2.703396 16 H 2.131613 4.307619 2.495643 2.636366 2.437215 17 O 3.660074 3.888664 4.271222 4.575062 5.182593 18 S 3.383191 4.360970 3.913872 3.921240 4.277548 19 O 4.217987 5.565059 4.772040 3.588997 3.716336 11 12 13 14 15 11 H 0.000000 12 H 2.085142 0.000000 13 C 4.219037 3.452887 0.000000 14 H 4.922989 3.718902 1.090756 0.000000 15 C 3.452537 4.217968 2.831609 3.922271 0.000000 16 H 3.716920 4.920627 3.922070 5.012666 1.090560 17 O 5.020280 4.600876 3.268033 3.674102 3.790710 18 S 4.518894 4.709930 3.766650 4.475284 3.165068 19 O 4.081070 4.702480 4.693661 5.461568 3.561555 16 17 18 19 16 H 0.000000 17 O 4.481901 0.000000 18 S 3.563871 1.407233 0.000000 19 O 3.652552 2.626520 1.407552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084317 0.8369508 0.7573234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1343833818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117709824841E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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 0.000232780 -0.000050831 0.000170032 2 6 0.000199210 -0.000051130 0.000143959 3 6 0.000119260 -0.000048737 0.000090159 4 1 0.000008115 -0.000004043 0.000006505 5 6 0.000327872 -0.000065475 0.000254980 6 6 0.000366478 -0.000072149 0.000283806 7 1 0.000031396 -0.000004948 0.000024299 8 1 0.000036268 -0.000006114 0.000027554 9 6 0.000165952 -0.000040695 0.000104686 10 1 0.000016258 -0.000003240 0.000010095 11 1 0.000005506 -0.000003654 0.000004023 12 1 0.000006225 -0.000004500 0.000004661 13 6 0.000255513 -0.000059011 0.000195911 14 1 0.000020453 -0.000004957 0.000015956 15 6 0.000339425 -0.000062839 0.000256157 16 1 0.000031557 -0.000005457 0.000023922 17 8 -0.000775195 0.000200389 -0.000632394 18 16 -0.001092575 0.000218955 -0.000894174 19 8 -0.000294499 0.000068435 -0.000090138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092575 RMS 0.000267895 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183056 at pt 143 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 10.06696 # 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 1.026739 0.730646 0.848266 2 6 0 1.691302 -0.082334 -0.204726 3 6 0 2.459049 0.459716 -1.164685 4 1 0 2.940411 -0.121179 -1.937837 5 6 0 0.658311 -2.119730 0.735973 6 6 0 -0.027629 -1.316832 1.741189 7 1 0 0.487543 -3.194710 0.751032 8 1 0 -0.671311 -1.841748 2.445400 9 6 0 1.207635 2.056647 0.966260 10 1 0 0.722052 2.658528 1.720722 11 1 0 1.845657 2.635250 0.313721 12 1 0 2.655307 1.518609 -1.249805 13 6 0 1.464929 -1.538301 -0.172638 14 1 0 1.977247 -2.124446 -0.936641 15 6 0 0.141982 0.019002 1.787652 16 1 0 -0.357771 0.632331 2.538216 17 8 0 -1.368309 -0.709369 -1.643967 18 16 0 -1.849470 0.216345 -0.699849 19 8 0 -2.008432 1.610488 -0.590818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487069 0.000000 3 C 2.485335 1.343420 0.000000 4 H 3.485702 2.136693 1.080237 0.000000 5 C 2.876282 2.470418 3.675418 4.043692 0.000000 6 C 2.470055 2.874942 4.217084 4.875867 1.457950 7 H 3.963409 3.471223 4.572925 4.763735 1.088564 8 H 3.471516 3.962404 5.303641 5.934447 2.183417 9 C 1.343474 2.486038 2.942305 4.022340 4.218639 10 H 2.137929 3.486993 4.022128 5.102249 4.879093 11 H 2.141000 2.770898 2.700904 3.723694 4.919138 12 H 2.770383 2.141148 1.080285 1.800993 4.600958 13 C 2.526337 1.473809 2.442234 2.702075 1.346947 14 H 3.498702 2.188078 2.638566 2.437859 2.130083 15 C 1.473662 2.525912 3.778800 4.661558 2.438606 16 H 2.186885 3.497596 4.655723 5.610779 3.443014 17 O 3.744480 3.438867 4.030526 4.358600 3.429347 18 S 3.306622 3.587676 4.340350 4.958779 3.715884 19 O 3.472370 4.086899 4.648870 5.413333 4.773513 6 7 8 9 10 6 C 0.000000 7 H 2.184546 0.000000 8 H 1.088934 2.458522 0.000000 9 C 3.675153 5.304867 4.573377 0.000000 10 H 4.045483 5.937651 4.766457 1.080400 0.000000 11 H 4.600632 6.002012 5.560818 1.080584 1.800745 12 H 4.917714 5.560389 6.001077 2.701145 3.723026 13 C 2.437111 2.133574 3.392598 3.779807 4.663695 14 H 3.441300 2.492574 4.304995 4.657776 5.613728 15 C 1.347360 3.394398 2.134589 2.441782 2.703342 16 H 2.131545 4.307532 2.495594 2.636327 2.437169 17 O 3.691303 3.918817 4.300117 4.593432 5.199372 18 S 3.410044 4.382007 3.939086 3.938086 4.293733 19 O 4.234506 5.578565 4.787948 3.600922 3.727888 11 12 13 14 15 11 H 0.000000 12 H 2.084954 0.000000 13 C 4.219008 3.452823 0.000000 14 H 4.922949 3.718829 1.090751 0.000000 15 C 3.452497 4.218029 2.831628 3.922288 0.000000 16 H 3.716875 4.920695 3.922067 5.012661 1.090538 17 O 5.034738 4.616138 3.298359 3.700743 3.819360 18 S 4.531268 4.721372 3.787079 4.492119 3.192568 19 O 4.089294 4.710963 4.706802 5.473113 3.579697 16 17 18 19 16 H 0.000000 17 O 4.506884 0.000000 18 S 3.589328 1.407061 0.000000 19 O 3.670467 2.626903 1.407406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067704 0.8285615 0.7511676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6790768821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119080218194E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219886 -0.000045945 0.000163761 2 6 0.000179636 -0.000045591 0.000133359 3 6 0.000112919 -0.000044741 0.000087608 4 1 0.000007092 -0.000003639 0.000006071 5 6 0.000293262 -0.000056888 0.000231487 6 6 0.000349831 -0.000066461 0.000274300 7 1 0.000027367 -0.000004392 0.000021519 8 1 0.000035563 -0.000005540 0.000026801 9 6 0.000155635 -0.000036483 0.000099356 10 1 0.000015908 -0.000002938 0.000009851 11 1 0.000003970 -0.000003616 0.000003691 12 1 0.000007146 -0.000003947 0.000005374 13 6 0.000216494 -0.000051691 0.000170967 14 1 0.000015688 -0.000004182 0.000012851 15 6 0.000331164 -0.000057667 0.000252121 16 1 0.000032112 -0.000005246 0.000024154 17 8 -0.000704083 0.000186453 -0.000587546 18 16 -0.001021546 0.000196570 -0.000840423 19 8 -0.000278044 0.000055943 -0.000095302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021546 RMS 0.000249459 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364336 at pt 143 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 10.37204 # 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 1.033622 0.729163 0.853383 2 6 0 1.696735 -0.083752 -0.200558 3 6 0 2.462630 0.458364 -1.161966 4 1 0 2.943040 -0.122513 -1.935711 5 6 0 0.667191 -2.121453 0.743055 6 6 0 -0.016649 -1.318774 1.749896 7 1 0 0.497272 -3.196566 0.758961 8 1 0 -0.658156 -1.843946 2.455868 9 6 0 1.212465 2.055613 0.969396 10 1 0 0.727973 2.657451 1.724578 11 1 0 1.847624 2.634639 0.314451 12 1 0 2.658273 1.517319 -1.247692 13 6 0 1.471365 -1.539823 -0.167557 14 1 0 1.982587 -2.125901 -0.932339 15 6 0 0.152494 0.017089 1.795813 16 1 0 -0.345740 0.630264 2.547482 17 8 0 -1.384449 -0.705220 -1.657786 18 16 0 -1.861372 0.218363 -0.709672 19 8 0 -2.015050 1.612349 -0.593072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487058 0.000000 3 C 2.485363 1.343425 0.000000 4 H 3.485724 2.136711 1.080228 0.000000 5 C 2.876188 2.470342 3.675346 4.043642 0.000000 6 C 2.469990 2.874932 4.217106 4.875910 1.457965 7 H 3.963324 3.471167 4.572867 4.763701 1.088574 8 H 3.471450 3.962372 5.303647 5.934469 2.183412 9 C 1.343471 2.486000 2.942248 4.022284 4.218582 10 H 2.137919 3.486953 4.022084 5.102200 4.879038 11 H 2.141001 2.770858 2.700780 3.723580 4.919099 12 H 2.770415 2.141139 1.080283 1.800975 4.600885 13 C 2.526308 1.473778 2.442173 2.702030 1.346923 14 H 3.498676 2.188056 2.638484 2.437784 2.130078 15 C 1.473639 2.525935 3.778877 4.661642 2.438560 16 H 2.186867 3.497605 4.655802 5.610861 3.442954 17 O 3.769681 3.464597 4.049665 4.375381 3.461066 18 S 3.329422 3.607021 4.354212 4.970085 3.738822 19 O 3.488073 4.099778 4.658856 5.421723 4.787581 6 7 8 9 10 6 C 0.000000 7 H 2.184530 0.000000 8 H 1.088914 2.458473 0.000000 9 C 3.675104 5.304825 4.573334 0.000000 10 H 4.045425 5.937605 4.766415 1.080389 0.000000 11 H 4.600597 6.001999 5.560785 1.080579 1.800722 12 H 4.917740 5.560333 6.001097 2.701037 3.722949 13 C 2.437144 2.133563 3.392596 3.779795 4.663680 14 H 3.441335 2.492585 4.304994 4.657762 5.613709 15 C 1.347311 3.394335 2.134544 2.441738 2.703287 16 H 2.131477 4.307448 2.495539 2.636280 2.437112 17 O 3.722851 3.948208 4.329705 4.611751 5.216347 18 S 3.437334 4.402480 3.965034 3.955153 4.310387 19 O 4.251422 5.591549 4.804495 3.613121 3.740042 11 12 13 14 15 11 H 0.000000 12 H 2.084669 0.000000 13 C 4.219008 3.452761 0.000000 14 H 4.922951 3.718744 1.090747 0.000000 15 C 3.452458 4.218121 2.831645 3.922303 0.000000 16 H 3.716825 4.920803 3.922063 5.012655 1.090517 17 O 5.048830 4.631573 3.327615 3.725794 3.848541 18 S 4.543553 4.733281 3.806868 4.507902 3.220811 19 O 4.097430 4.719906 4.719358 5.483678 3.598593 16 17 18 19 16 H 0.000000 17 O 4.532848 0.000000 18 S 3.616055 1.406905 0.000000 19 O 3.689738 2.627242 1.407270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050978 0.8202791 0.7450764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2279612110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120356314923E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207586 -0.000041457 0.000157876 2 6 0.000161664 -0.000040640 0.000123759 3 6 0.000106701 -0.000041013 0.000085039 4 1 0.000006126 -0.000003234 0.000005700 5 6 0.000261673 -0.000048917 0.000210340 6 6 0.000334262 -0.000061374 0.000264976 7 1 0.000023696 -0.000003841 0.000019057 8 1 0.000034947 -0.000004995 0.000025934 9 6 0.000145502 -0.000032643 0.000094095 10 1 0.000015529 -0.000002668 0.000009529 11 1 0.000002427 -0.000003672 0.000003473 12 1 0.000007889 -0.000003514 0.000005968 13 6 0.000181330 -0.000045216 0.000148882 14 1 0.000011328 -0.000003364 0.000010317 15 6 0.000323071 -0.000052820 0.000247797 16 1 0.000032664 -0.000005130 0.000024134 17 8 -0.000641706 0.000173758 -0.000547916 18 16 -0.000951610 0.000175824 -0.000789919 19 8 -0.000263079 0.000044916 -0.000099040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951610 RMS 0.000232444 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633495 at pt 191 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 10.67711 # 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 1.040599 0.727721 0.858652 2 6 0 1.701982 -0.085109 -0.196427 3 6 0 2.466246 0.457034 -1.159127 4 1 0 2.945499 -0.123807 -1.933604 5 6 0 0.675664 -2.123070 0.749964 6 6 0 -0.005413 -1.320679 1.758924 7 1 0 0.506289 -3.198269 0.766490 8 1 0 -0.644453 -1.846127 2.466898 9 6 0 1.217294 2.054637 0.972583 10 1 0 0.734107 2.656413 1.728635 11 1 0 1.849281 2.634120 0.314985 12 1 0 2.661685 1.515998 -1.245172 13 6 0 1.477139 -1.541219 -0.162853 14 1 0 1.986717 -2.127171 -0.928826 15 6 0 0.163468 0.015185 1.804422 16 1 0 -0.332783 0.628152 2.557542 17 8 0 -1.400250 -0.701070 -1.671623 18 16 0 -1.873233 0.220273 -0.719572 19 8 0 -2.021769 1.614050 -0.595569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487049 0.000000 3 C 2.485392 1.343431 0.000000 4 H 3.485748 2.136730 1.080220 0.000000 5 C 2.876109 2.470278 3.675289 4.043605 0.000000 6 C 2.469934 2.874931 4.217153 4.875977 1.457977 7 H 3.963254 3.471118 4.572819 4.763672 1.088583 8 H 3.471390 3.962353 5.303683 5.934523 2.183408 9 C 1.343468 2.485965 2.942177 4.022218 4.218550 10 H 2.137910 3.486917 4.022032 5.102144 4.879003 11 H 2.141004 2.770821 2.700621 3.723440 4.919090 12 H 2.770448 2.141131 1.080280 1.800958 4.600834 13 C 2.526288 1.473750 2.442112 2.701981 1.346903 14 H 3.498660 2.188035 2.638390 2.437685 2.130074 15 C 1.473617 2.525962 3.778973 4.661744 2.438516 16 H 2.186851 3.497622 4.655907 5.610969 3.442895 17 O 3.794928 3.489908 4.068618 4.391743 3.492218 18 S 3.352419 3.626169 4.368105 4.981209 3.761339 19 O 3.504060 4.112516 4.668893 5.429939 4.801320 6 7 8 9 10 6 C 0.000000 7 H 2.184516 0.000000 8 H 1.088896 2.458431 0.000000 9 C 3.675065 5.304812 4.573296 0.000000 10 H 4.045376 5.937586 4.766374 1.080378 0.000000 11 H 4.600575 6.002021 5.560760 1.080576 1.800698 12 H 4.917799 5.560291 6.001158 2.700896 3.722852 13 C 2.437175 2.133552 3.392596 3.779804 4.663683 14 H 3.441367 2.492592 4.304995 4.657777 5.613716 15 C 1.347265 3.394277 2.134500 2.441694 2.703231 16 H 2.131409 4.307367 2.495478 2.636227 2.437044 17 O 3.754749 3.976844 4.360016 4.630041 5.233539 18 S 3.465001 4.422322 3.991679 3.972359 4.327438 19 O 4.268720 5.603990 4.821673 3.625569 3.752772 11 12 13 14 15 11 H 0.000000 12 H 2.084296 0.000000 13 C 4.219038 3.452701 0.000000 14 H 4.922992 3.718647 1.090745 0.000000 15 C 3.452421 4.218241 2.831660 3.922317 0.000000 16 H 3.716769 4.920950 3.922058 5.012649 1.090497 17 O 5.062565 4.647211 3.355832 3.749274 3.878289 18 S 4.555664 4.745592 3.825936 4.522553 3.249732 19 O 4.105446 4.729307 4.731314 5.493246 3.618231 16 17 18 19 16 H 0.000000 17 O 4.559842 0.000000 18 S 3.644013 1.406765 0.000000 19 O 3.710361 2.627538 1.407144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034154 0.8121152 0.7390593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7813900081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000562 -0.000125 0.000445 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121546576030E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-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 0.000195711 -0.000037344 0.000152190 2 6 0.000145147 -0.000036234 0.000115017 3 6 0.000100631 -0.000037558 0.000082431 4 1 0.000005231 -0.000002832 0.000005393 5 6 0.000232917 -0.000041506 0.000191350 6 6 0.000319549 -0.000056845 0.000255610 7 1 0.000020368 -0.000003276 0.000016898 8 1 0.000034401 -0.000004477 0.000024935 9 6 0.000135589 -0.000029170 0.000088914 10 1 0.000015127 -0.000002434 0.000009137 11 1 0.000000900 -0.000003813 0.000003379 12 1 0.000008466 -0.000003212 0.000006448 13 6 0.000149744 -0.000039481 0.000129405 14 1 0.000007340 -0.000002488 0.000008321 15 6 0.000314837 -0.000048268 0.000242922 16 1 0.000033173 -0.000005112 0.000023821 17 8 -0.000587108 0.000162297 -0.000512623 18 16 -0.000882527 0.000156474 -0.000742019 19 8 -0.000249497 0.000035277 -0.000101528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882527 RMS 0.000216626 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031861 at pt 191 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 10.98218 # 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 1.047654 0.726323 0.864066 2 6 0 1.707034 -0.086404 -0.192335 3 6 0 2.469885 0.455727 -1.156170 4 1 0 2.947781 -0.125061 -1.931515 5 6 0 0.683718 -2.124580 0.756701 6 6 0 0.006071 -1.322547 1.768265 7 1 0 0.514584 -3.199820 0.773623 8 1 0 -0.630209 -1.848289 2.478477 9 6 0 1.222098 2.053721 0.975811 10 1 0 0.740428 2.655419 1.732877 11 1 0 1.850602 2.633695 0.315318 12 1 0 2.665528 1.514649 -1.242255 13 6 0 1.482245 -1.542491 -0.158519 14 1 0 1.989634 -2.128256 -0.926085 15 6 0 0.174894 0.013293 1.813469 16 1 0 -0.318911 0.625998 2.568382 17 8 0 -1.415758 -0.696921 -1.685512 18 16 0 -1.884983 0.222074 -0.729525 19 8 0 -2.028598 1.615587 -0.598298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487041 0.000000 3 C 2.485421 1.343438 0.000000 4 H 3.485772 2.136748 1.080212 0.000000 5 C 2.876043 2.470224 3.675248 4.043582 0.000000 6 C 2.469887 2.874940 4.217222 4.876064 1.457987 7 H 3.963198 3.471077 4.572781 4.763650 1.088592 8 H 3.471336 3.962345 5.303747 5.934607 2.183405 9 C 1.343467 2.485933 2.942092 4.022141 4.218538 10 H 2.137903 3.486884 4.021972 5.102082 4.878988 11 H 2.141008 2.770787 2.700433 3.723278 4.919107 12 H 2.770480 2.141124 1.080279 1.800942 4.600802 13 C 2.526276 1.473725 2.442052 2.701929 1.346885 14 H 3.498656 2.188016 2.638285 2.437566 2.130070 15 C 1.473597 2.525993 3.779086 4.661861 2.438475 16 H 2.186838 3.497646 4.656035 5.611099 3.442838 17 O 3.820257 3.514845 4.087422 4.407722 3.522841 18 S 3.375523 3.645040 4.381951 4.992083 3.783368 19 O 3.520316 4.125109 4.678980 5.437985 4.814720 6 7 8 9 10 6 C 0.000000 7 H 2.184503 0.000000 8 H 1.088879 2.458397 0.000000 9 C 3.675036 5.304823 4.573262 0.000000 10 H 4.045336 5.937591 4.766335 1.080367 0.000000 11 H 4.600565 6.002073 5.560742 1.080573 1.800675 12 H 4.917888 5.560264 6.001256 2.700724 3.722737 13 C 2.437204 2.133540 3.392599 3.779832 4.663703 14 H 3.441397 2.492595 4.304997 4.657817 5.613746 15 C 1.347224 3.394225 2.134458 2.441650 2.703175 16 H 2.131343 4.307290 2.495412 2.636169 2.436969 17 O 3.787028 4.004755 4.391075 4.648328 5.250971 18 S 3.492978 4.441479 4.018972 3.989618 4.344810 19 O 4.286389 5.615878 4.839470 3.638242 3.766050 11 12 13 14 15 11 H 0.000000 12 H 2.083843 0.000000 13 C 4.219093 3.452643 0.000000 14 H 4.923068 3.718542 1.090743 0.000000 15 C 3.452385 4.218385 2.831673 3.922330 0.000000 16 H 3.716710 4.921131 3.922053 5.012643 1.090479 17 O 5.075966 4.663090 3.383063 3.771226 3.908636 18 S 4.567517 4.758234 3.844211 4.536006 3.279252 19 O 4.113324 4.739166 4.742667 5.501818 3.638590 16 17 18 19 16 H 0.000000 17 O 4.587896 0.000000 18 S 3.673135 1.406639 0.000000 19 O 3.732315 2.627794 1.407027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017269 0.8040795 0.7331240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3396716951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000019 -0.000047 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122658110318E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 0.000184158 -0.000033580 0.000146611 2 6 0.000129954 -0.000032336 0.000106973 3 6 0.000094728 -0.000034368 0.000079776 4 1 0.000004403 -0.000002432 0.000005141 5 6 0.000206772 -0.000034605 0.000174296 6 6 0.000305485 -0.000052826 0.000246032 7 1 0.000017366 -0.000002687 0.000015022 8 1 0.000033896 -0.000003981 0.000023786 9 6 0.000125908 -0.000026052 0.000083811 10 1 0.000014700 -0.000002230 0.000008678 11 1 -0.000000591 -0.000004035 0.000003401 12 1 0.000008891 -0.000003045 0.000006826 13 6 0.000121489 -0.000034404 0.000112307 14 1 0.000003702 -0.000001548 0.000006828 15 6 0.000306233 -0.000043986 0.000237302 16 1 0.000033610 -0.000005188 0.000023207 17 8 -0.000539322 0.000152012 -0.000480896 18 16 -0.000814216 0.000138306 -0.000696159 19 8 -0.000237167 0.000026983 -0.000102941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814216 RMS 0.000201816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004659671 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 11.28725 # 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 1.054771 0.724971 0.869614 2 6 0 1.711880 -0.087636 -0.188283 3 6 0 2.473540 0.454441 -1.153100 4 1 0 2.949882 -0.126277 -1.929441 5 6 0 0.691351 -2.125981 0.763269 6 6 0 0.017789 -1.324374 1.777908 7 1 0 0.522158 -3.201218 0.780375 8 1 0 -0.615437 -1.850431 2.490587 9 6 0 1.226856 2.052867 0.979072 10 1 0 0.746908 2.654470 1.737290 11 1 0 1.851566 2.633363 0.315449 12 1 0 2.669787 1.513269 -1.238951 13 6 0 1.486681 -1.543640 -0.154546 14 1 0 1.991350 -2.129161 -0.924088 15 6 0 0.186752 0.011415 1.822933 16 1 0 -0.304144 0.623804 2.579972 17 8 0 -1.431024 -0.692773 -1.699485 18 16 0 -1.896554 0.223764 -0.739502 19 8 0 -2.035550 1.616958 -0.601247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487034 0.000000 3 C 2.485450 1.343444 0.000000 4 H 3.485797 2.136767 1.080205 0.000000 5 C 2.875989 2.470179 3.675221 4.043571 0.000000 6 C 2.469847 2.874956 4.217309 4.876171 1.457996 7 H 3.963155 3.471042 4.572752 4.763634 1.088601 8 H 3.471288 3.962348 5.303835 5.934716 2.183404 9 C 1.343467 2.485905 2.941997 4.022057 4.218544 10 H 2.137898 3.486854 4.021907 5.102016 4.878988 11 H 2.141014 2.770757 2.700220 3.723096 4.919146 12 H 2.770513 2.141118 1.080278 1.800928 4.600787 13 C 2.526271 1.473703 2.441992 2.701874 1.346869 14 H 3.498660 2.187999 2.638173 2.437430 2.130066 15 C 1.473579 2.526028 3.779212 4.661991 2.438436 16 H 2.186826 3.497676 4.656182 5.611249 3.442781 17 O 3.845705 3.539458 4.106124 4.423363 3.552987 18 S 3.398644 3.663551 4.395679 5.002642 3.804849 19 O 3.536829 4.137561 4.689123 5.445870 4.827783 6 7 8 9 10 6 C 0.000000 7 H 2.184491 0.000000 8 H 1.088863 2.458368 0.000000 9 C 3.675016 5.304855 4.573233 0.000000 10 H 4.045302 5.937616 4.766296 1.080356 0.000000 11 H 4.600566 6.002151 5.560732 1.080571 1.800651 12 H 4.918003 5.560250 6.001386 2.700527 3.722608 13 C 2.437232 2.133529 3.392603 3.779876 4.663736 14 H 3.441425 2.492594 4.305002 4.657879 5.613796 15 C 1.347186 3.394177 2.134418 2.441607 2.703119 16 H 2.131278 4.307217 2.495342 2.636107 2.436889 17 O 3.819717 4.031987 4.422902 4.666641 5.268666 18 S 3.521192 4.459898 4.046854 4.006845 4.362422 19 O 4.304418 5.627216 4.857875 3.651125 3.779849 11 12 13 14 15 11 H 0.000000 12 H 2.083328 0.000000 13 C 4.219169 3.452588 0.000000 14 H 4.923173 3.718429 1.090743 0.000000 15 C 3.452350 4.218550 2.831684 3.922342 0.000000 16 H 3.716648 4.921340 3.922048 5.012639 1.090462 17 O 5.089060 4.679248 3.409371 3.791714 3.939608 18 S 4.579027 4.771136 3.861628 4.548200 3.309280 19 O 4.121053 4.749485 4.753423 5.509406 3.659651 16 17 18 19 16 H 0.000000 17 O 4.617031 0.000000 18 S 3.703337 1.406529 0.000000 19 O 3.755565 2.628010 1.406920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000374 0.7961803 0.7272767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9030646736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123696841790E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-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 0.000172858 -0.000030135 0.000141042 2 6 0.000115983 -0.000028908 0.000099533 3 6 0.000088993 -0.000031443 0.000077049 4 1 0.000003647 -0.000002036 0.000004939 5 6 0.000183034 -0.000028171 0.000158985 6 6 0.000291868 -0.000049262 0.000236090 7 1 0.000014661 -0.000002070 0.000013401 8 1 0.000033410 -0.000003507 0.000022483 9 6 0.000116452 -0.000023272 0.000078769 10 1 0.000014249 -0.000002058 0.000008159 11 1 -0.000002036 -0.000004331 0.000003536 12 1 0.000009170 -0.000003005 0.000007107 13 6 0.000096328 -0.000029910 0.000097365 14 1 0.000000393 -0.000000550 0.000005790 15 6 0.000297143 -0.000039959 0.000230874 16 1 0.000033948 -0.000005348 0.000022287 17 8 -0.000497452 0.000142834 -0.000452015 18 16 -0.000746673 0.000121183 -0.000651972 19 8 -0.000225979 0.000019948 -0.000103422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746673 RMS 0.000187862 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005551765 at pt 34 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 11.59233 # 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 1.061934 0.723665 0.875287 2 6 0 1.716516 -0.088806 -0.184272 3 6 0 2.477200 0.453176 -1.149920 4 1 0 2.951803 -0.127459 -1.927379 5 6 0 0.698562 -2.127276 0.769675 6 6 0 0.029729 -1.326161 1.787836 7 1 0 0.529017 -3.202465 0.786760 8 1 0 -0.600153 -1.852554 2.503203 9 6 0 1.231547 2.052075 0.982358 10 1 0 0.753518 2.653569 1.741856 11 1 0 1.852156 2.633121 0.315380 12 1 0 2.674443 1.511858 -1.235277 13 6 0 1.490453 -1.544665 -0.150919 14 1 0 1.991883 -2.129888 -0.922803 15 6 0 0.199024 0.009553 1.832793 16 1 0 -0.288510 0.621575 2.592275 17 8 0 -1.446105 -0.688622 -1.713574 18 16 0 -1.907876 0.225345 -0.749476 19 8 0 -2.042639 1.618163 -0.604408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487028 0.000000 3 C 2.485479 1.343451 0.000000 4 H 3.485822 2.136786 1.080198 0.000000 5 C 2.875945 2.470142 3.675205 4.043571 0.000000 6 C 2.469814 2.874979 4.217412 4.876292 1.458003 7 H 3.963122 3.471013 4.572730 4.763624 1.088609 8 H 3.471246 3.962358 5.303942 5.934847 2.183404 9 C 1.343468 2.485879 2.941893 4.021967 4.218564 10 H 2.137894 3.486826 4.021838 5.101947 4.878999 11 H 2.141021 2.770729 2.699990 3.722901 4.919202 12 H 2.770544 2.141113 1.080277 1.800915 4.600787 13 C 2.526272 1.473683 2.441934 2.701820 1.346856 14 H 3.498671 2.187983 2.638055 2.437282 2.130063 15 C 1.473563 2.526065 3.779346 4.662130 2.438400 16 H 2.186817 3.497711 4.656343 5.611413 3.442726 17 O 3.871307 3.563806 4.124770 4.438718 3.582715 18 S 3.421689 3.681625 4.409213 5.012825 3.825724 19 O 3.553590 4.149880 4.699332 5.453614 4.840516 6 7 8 9 10 6 C 0.000000 7 H 2.184481 0.000000 8 H 1.088849 2.458346 0.000000 9 C 3.675002 5.304904 4.573207 0.000000 10 H 4.045274 5.937655 4.766258 1.080345 0.000000 11 H 4.600575 6.002247 5.560726 1.080570 1.800628 12 H 4.918138 5.560246 6.001540 2.700313 3.722470 13 C 2.437258 2.133519 3.392609 3.779932 4.663780 14 H 3.441451 2.492590 4.305007 4.657957 5.613860 15 C 1.347151 3.394133 2.134379 2.441565 2.703064 16 H 2.131215 4.307148 2.495269 2.636045 2.436808 17 O 3.852845 4.058594 4.455512 4.685007 5.286642 18 S 3.549569 4.477539 4.075258 4.023950 4.380186 19 O 4.322799 5.638016 4.876873 3.664205 3.794142 11 12 13 14 15 11 H 0.000000 12 H 2.082768 0.000000 13 C 4.219261 3.452536 0.000000 14 H 4.923300 3.718313 1.090745 0.000000 15 C 3.452318 4.218729 2.831694 3.922354 0.000000 16 H 3.716587 4.921570 3.922043 5.012636 1.090447 17 O 5.101879 4.695722 3.434833 3.810818 3.971224 18 S 4.590114 4.784221 3.878125 4.559089 3.339717 19 O 4.128629 4.760269 4.763600 5.516035 3.681390 16 17 18 19 16 H 0.000000 17 O 4.647255 0.000000 18 S 3.734521 1.406433 0.000000 19 O 3.780071 2.628186 1.406822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983537 0.7884241 0.7215223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4717771520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124667714085E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 0.000161774 -0.000026978 0.000135443 2 6 0.000103156 -0.000025913 0.000092612 3 6 0.000083410 -0.000028765 0.000074239 4 1 0.000002956 -0.000001648 0.000004779 5 6 0.000161472 -0.000022170 0.000145205 6 6 0.000278571 -0.000046120 0.000225720 7 1 0.000012235 -0.000001428 0.000012009 8 1 0.000032921 -0.000003054 0.000021031 9 6 0.000107224 -0.000020822 0.000073775 10 1 0.000013770 -0.000001912 0.000007581 11 1 -0.000003423 -0.000004690 0.000003776 12 1 0.000009319 -0.000003087 0.000007299 13 6 0.000074035 -0.000025931 0.000084368 14 1 -0.000002594 0.000000500 0.000005171 15 6 0.000287505 -0.000036171 0.000223610 16 1 0.000034181 -0.000005583 0.000021082 17 8 -0.000460663 0.000134714 -0.000425340 18 16 -0.000680048 0.000104970 -0.000609250 19 8 -0.000215799 0.000014089 -0.000103109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680048 RMS 0.000174653 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006746107 at pt 51 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 11.89740 # 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 1.069127 0.722405 0.881073 2 6 0 1.720937 -0.089917 -0.180300 3 6 0 2.480859 0.451928 -1.146635 4 1 0 2.953545 -0.128610 -1.925325 5 6 0 0.705353 -2.128464 0.775925 6 6 0 0.041876 -1.327909 1.798031 7 1 0 0.535173 -3.203565 0.792798 8 1 0 -0.584377 -1.854658 2.516296 9 6 0 1.236149 2.051343 0.985658 10 1 0 0.760227 2.652715 1.746559 11 1 0 1.852356 2.632968 0.315113 12 1 0 2.679477 1.510413 -1.231249 13 6 0 1.493572 -1.545571 -0.147619 14 1 0 1.991262 -2.130441 -0.922190 15 6 0 0.211688 0.007706 1.843021 16 1 0 -0.272039 0.619312 2.605250 17 8 0 -1.461059 -0.684466 -1.727810 18 16 0 -1.918883 0.226817 -0.759417 19 8 0 -2.049887 1.619204 -0.607773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487023 0.000000 3 C 2.485506 1.343458 0.000000 4 H 3.485847 2.136804 1.080192 0.000000 5 C 2.875908 2.470112 3.675198 4.043580 0.000000 6 C 2.469787 2.875007 4.217524 4.876425 1.458009 7 H 3.963098 3.470989 4.572715 4.763620 1.088618 8 H 3.471209 3.962375 5.304062 5.934993 2.183407 9 C 1.343469 2.485855 2.941786 4.021874 4.218592 10 H 2.137892 3.486802 4.021767 5.101877 4.879018 11 H 2.141029 2.770706 2.699752 3.722700 4.919268 12 H 2.770575 2.141109 1.080278 1.800903 4.600798 13 C 2.526277 1.473665 2.441878 2.701767 1.346843 14 H 3.498688 2.187970 2.637936 2.437129 2.130061 15 C 1.473548 2.526103 3.779486 4.662274 2.438365 16 H 2.186810 3.497749 4.656511 5.611585 3.442673 17 O 3.897101 3.587948 4.143413 4.453843 3.612085 18 S 3.444564 3.699188 4.422481 5.022572 3.845938 19 O 3.570596 4.162084 4.709624 5.461239 4.852935 6 7 8 9 10 6 C 0.000000 7 H 2.184473 0.000000 8 H 1.088836 2.458330 0.000000 9 C 3.674994 5.304962 4.573184 0.000000 10 H 4.045250 5.937704 4.766222 1.080334 0.000000 11 H 4.600590 6.002356 5.560725 1.080569 1.800604 12 H 4.918287 5.560252 6.001712 2.700089 3.722327 13 C 2.437283 2.133509 3.392617 3.779996 4.663830 14 H 3.441477 2.492584 4.305016 4.658046 5.613934 15 C 1.347119 3.394094 2.134343 2.441525 2.703012 16 H 2.131153 4.307083 2.495195 2.635985 2.436729 17 O 3.886436 4.084638 4.488914 4.703456 5.304916 18 S 3.578029 4.494362 4.104112 4.040843 4.398014 19 O 4.341525 5.648295 4.896452 3.677472 3.808906 11 12 13 14 15 11 H 0.000000 12 H 2.082185 0.000000 13 C 4.219364 3.452487 0.000000 14 H 4.923442 3.718195 1.090747 0.000000 15 C 3.452288 4.218916 2.831703 3.922365 0.000000 16 H 3.716529 4.921812 3.922038 5.012634 1.090433 17 O 5.114453 4.712548 3.459530 3.828628 4.003501 18 S 4.600699 4.797412 3.893649 4.568632 3.370464 19 O 4.136054 4.771524 4.773221 5.521737 3.703787 16 17 18 19 16 H 0.000000 17 O 4.678569 0.000000 18 S 3.766581 1.406351 0.000000 19 O 3.805791 2.628326 1.406734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966837 0.7808162 0.7158646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0459841858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 -0.000058 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) = -0.125574910255E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-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 0.000150903 -0.000024087 0.000129805 2 6 0.000091382 -0.000023305 0.000086134 3 6 0.000077986 -0.000026331 0.000071350 4 1 0.000002329 -0.000001270 0.000004653 5 6 0.000141908 -0.000016579 0.000132788 6 6 0.000265493 -0.000043353 0.000214903 7 1 0.000010062 -0.000000766 0.000010821 8 1 0.000032415 -0.000002623 0.000019440 9 6 0.000098222 -0.000018678 0.000068823 10 1 0.000013264 -0.000001792 0.000006958 11 1 -0.000004749 -0.000005106 0.000004106 12 1 0.000009344 -0.000003278 0.000007408 13 6 0.000054386 -0.000022412 0.000073124 14 1 -0.000005275 0.000001590 0.000004905 15 6 0.000277334 -0.000032606 0.000215554 16 1 0.000034300 -0.000005886 0.000019615 17 8 -0.000428203 0.000127589 -0.000400330 18 16 -0.000614599 0.000089575 -0.000567928 19 8 -0.000206503 0.000009318 -0.000102130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614599 RMS 0.000162118 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 20 Maximum DWI gradient std dev = 0.008279066 at pt 34 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 12.20248 # 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 1.076335 0.721192 0.886959 2 6 0 1.725142 -0.090971 -0.176369 3 6 0 2.484509 0.450693 -1.143250 4 1 0 2.955112 -0.129736 -1.923275 5 6 0 0.711729 -2.129549 0.782027 6 6 0 0.054217 -1.329618 1.808474 7 1 0 0.540639 -3.204520 0.798510 8 1 0 -0.568130 -1.856747 2.529832 9 6 0 1.240642 2.050670 0.988965 10 1 0 0.767003 2.651909 1.751380 11 1 0 1.852151 2.632898 0.314653 12 1 0 2.684870 1.508928 -1.226885 13 6 0 1.496048 -1.546358 -0.144629 14 1 0 1.989518 -2.130821 -0.922207 15 6 0 0.224720 0.005875 1.853591 16 1 0 -0.254764 0.617015 2.618851 17 8 0 -1.475942 -0.680298 -1.742217 18 16 0 -1.929508 0.228181 -0.769297 19 8 0 -2.057314 1.620083 -0.611337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487019 0.000000 3 C 2.485533 1.343464 0.000000 4 H 3.485872 2.136823 1.080187 0.000000 5 C 2.875877 2.470087 3.675199 4.043597 0.000000 6 C 2.469764 2.875038 4.217642 4.876563 1.458014 7 H 3.963080 3.470969 4.572707 4.763622 1.088626 8 H 3.471176 3.962396 5.304188 5.935147 2.183411 9 C 1.343471 2.485833 2.941678 4.021781 4.218625 10 H 2.137891 3.486780 4.021699 5.101809 4.879041 11 H 2.141039 2.770685 2.699515 3.722499 4.919340 12 H 2.770605 2.141107 1.080278 1.800892 4.600818 13 C 2.526285 1.473650 2.441825 2.701716 1.346833 14 H 3.498709 2.187957 2.637819 2.436976 2.130060 15 C 1.473534 2.526140 3.779625 4.662419 2.438332 16 H 2.186807 3.497789 4.656682 5.611760 3.442622 17 O 3.923118 3.611942 4.162100 4.468796 3.641158 18 S 3.467180 3.716166 4.435414 5.031827 3.865440 19 O 3.587848 4.174192 4.720018 5.468772 4.865059 6 7 8 9 10 6 C 0.000000 7 H 2.184466 0.000000 8 H 1.088824 2.458320 0.000000 9 C 3.674989 5.305025 4.573164 0.000000 10 H 4.045230 5.937757 4.766187 1.080324 0.000000 11 H 4.600609 6.002469 5.560727 1.080569 1.800580 12 H 4.918444 5.560265 6.001891 2.699864 3.722187 13 C 2.437307 2.133499 3.392627 3.780063 4.663883 14 H 3.441502 2.492578 4.305026 4.658139 5.614010 15 C 1.347090 3.394060 2.134309 2.441487 2.702963 16 H 2.131094 4.307022 2.495119 2.635931 2.436659 17 O 3.920511 4.110181 4.523114 4.722009 5.323497 18 S 3.606495 4.510331 4.133344 4.057438 4.415817 19 O 4.360595 5.658076 4.916601 3.690920 3.824116 11 12 13 14 15 11 H 0.000000 12 H 2.081603 0.000000 13 C 4.219471 3.452441 0.000000 14 H 4.923588 3.718080 1.090750 0.000000 15 C 3.452262 4.219104 2.831711 3.922377 0.000000 16 H 3.716477 4.922057 3.922034 5.012633 1.090421 17 O 5.126810 4.729760 3.483543 3.845236 4.036449 18 S 4.610700 4.810633 3.908150 4.576793 3.401421 19 O 4.143329 4.783259 4.782316 5.526551 3.726825 16 17 18 19 16 H 0.000000 17 O 4.710967 0.000000 18 S 3.799409 1.406282 0.000000 19 O 3.832682 2.628428 1.406654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950357 0.7733610 0.7103066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6258447535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126422065650E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.97D-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 0.000140255 -0.000021440 0.000124134 2 6 0.000080601 -0.000021052 0.000080055 3 6 0.000072713 -0.000024114 0.000068379 4 1 0.000001766 -0.000000904 0.000004557 5 6 0.000124164 -0.000011369 0.000121571 6 6 0.000252603 -0.000040935 0.000203668 7 1 0.000008119 -0.000000086 0.000009811 8 1 0.000031884 -0.000002209 0.000017724 9 6 0.000089452 -0.000016831 0.000063912 10 1 0.000012736 -0.000001694 0.000006295 11 1 -0.000006011 -0.000005572 0.000004517 12 1 0.000009258 -0.000003567 0.000007444 13 6 0.000037166 -0.000019302 0.000063435 14 1 -0.000007668 0.000002707 0.000004972 15 6 0.000266709 -0.000029265 0.000206808 16 1 0.000034307 -0.000006245 0.000017914 17 8 -0.000399404 0.000121408 -0.000376499 18 16 -0.000550693 0.000074956 -0.000528120 19 8 -0.000197957 0.000005515 -0.000100579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550693 RMS 0.000150226 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010181726 at pt 51 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 12.50755 # 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 1.083542 0.720022 0.892936 2 6 0 1.729129 -0.091969 -0.172477 3 6 0 2.488145 0.449467 -1.139769 4 1 0 2.956507 -0.130842 -1.921226 5 6 0 0.717696 -2.130531 0.787986 6 6 0 0.066736 -1.331291 1.819144 7 1 0 0.545430 -3.205332 0.803915 8 1 0 -0.551432 -1.858822 2.543778 9 6 0 1.245003 2.050053 0.992267 10 1 0 0.773814 2.651149 1.756298 11 1 0 1.851522 2.632909 0.314002 12 1 0 2.690601 1.507399 -1.222203 13 6 0 1.497898 -1.547030 -0.141930 14 1 0 1.986682 -2.131032 -0.922812 15 6 0 0.238101 0.004058 1.864477 16 1 0 -0.236718 0.614684 2.633033 17 8 0 -1.490805 -0.676113 -1.756815 18 16 0 -1.939688 0.229440 -0.779089 19 8 0 -2.064945 1.620804 -0.615095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487016 0.000000 3 C 2.485559 1.343471 0.000000 4 H 3.485896 2.136841 1.080183 0.000000 5 C 2.875850 2.470065 3.675204 4.043620 0.000000 6 C 2.469745 2.875070 4.217759 4.876702 1.458019 7 H 3.963066 3.470952 4.572702 4.763630 1.088635 8 H 3.471146 3.962419 5.304314 5.935302 2.183418 9 C 1.343473 2.485813 2.941574 4.021690 4.218657 10 H 2.137891 3.486760 4.021634 5.101745 4.879062 11 H 2.141050 2.770668 2.699289 3.722305 4.919409 12 H 2.770634 2.141105 1.080280 1.800881 4.600842 13 C 2.526294 1.473636 2.441776 2.701670 1.346824 14 H 3.498730 2.187947 2.637709 2.436832 2.130061 15 C 1.473522 2.526176 3.779760 4.662561 2.438302 16 H 2.186806 3.497828 4.656846 5.611931 3.442574 17 O 3.949384 3.635839 4.180876 4.483630 3.669989 18 S 3.489449 3.732492 4.447945 5.040536 3.884183 19 O 3.605348 4.186227 4.730533 5.476242 4.876909 6 7 8 9 10 6 C 0.000000 7 H 2.184460 0.000000 8 H 1.088813 2.458316 0.000000 9 C 3.674987 5.305087 4.573147 0.000000 10 H 4.045212 5.937808 4.766156 1.080314 0.000000 11 H 4.600630 6.002578 5.560732 1.080570 1.800557 12 H 4.918600 5.560283 6.002069 2.699649 3.722056 13 C 2.437331 2.133491 3.392638 3.780128 4.663933 14 H 3.441527 2.492572 4.305040 4.658228 5.614083 15 C 1.347063 3.394028 2.134277 2.441454 2.702920 16 H 2.131037 4.306966 2.495044 2.635886 2.436602 17 O 3.955083 4.135279 4.558105 4.740684 5.342391 18 S 3.634891 4.525413 4.162876 4.073646 4.433504 19 O 4.380006 5.667383 4.937307 3.704541 3.839749 11 12 13 14 15 11 H 0.000000 12 H 2.081046 0.000000 13 C 4.219575 3.452400 0.000000 14 H 4.923729 3.717972 1.090755 0.000000 15 C 3.452239 4.219287 2.831719 3.922388 0.000000 16 H 3.716435 4.922294 3.922030 5.012635 1.090411 17 O 5.138975 4.747388 3.506949 3.860734 4.070074 18 S 4.620042 4.823806 3.921583 4.583543 3.432492 19 O 4.150457 4.795483 4.790919 5.530520 3.750489 16 17 18 19 16 H 0.000000 17 O 4.744435 0.000000 18 S 3.832897 1.406226 0.000000 19 O 3.860704 2.628496 1.406584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934188 0.7660623 0.7048508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2115252418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127212454859E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129865 -0.000019007 0.000118464 2 6 0.000070741 -0.000019117 0.000074329 3 6 0.000067604 -0.000022104 0.000065354 4 1 0.000001259 -0.000000551 0.000004482 5 6 0.000108083 -0.000006523 0.000111425 6 6 0.000239916 -0.000038837 0.000192099 7 1 0.000006388 0.000000605 0.000008961 8 1 0.000031328 -0.000001818 0.000015906 9 6 0.000080940 -0.000015270 0.000059057 10 1 0.000012184 -0.000001613 0.000005601 11 1 -0.000007211 -0.000006085 0.000004999 12 1 0.000009077 -0.000003939 0.000007416 13 6 0.000022165 -0.000016561 0.000055125 14 1 -0.000009785 0.000003841 0.000005313 15 6 0.000255716 -0.000026136 0.000197483 16 1 0.000034217 -0.000006656 0.000016013 17 8 -0.000373673 0.000116125 -0.000353447 18 16 -0.000488788 0.000061112 -0.000490025 19 8 -0.000190023 0.000002537 -0.000098555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490025 RMS 0.000138970 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.012490688 at pt 51 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 12.81263 # 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 1.090733 0.718896 0.898990 2 6 0 1.732896 -0.092915 -0.168625 3 6 0 2.491760 0.448245 -1.136199 4 1 0 2.957734 -0.131934 -1.919173 5 6 0 0.723258 -2.131414 0.793810 6 6 0 0.079420 -1.332930 1.830021 7 1 0 0.549558 -3.206002 0.809031 8 1 0 -0.534304 -1.860889 2.558097 9 6 0 1.249209 2.049491 0.995556 10 1 0 0.780627 2.650434 1.761295 11 1 0 1.850452 2.632996 0.313161 12 1 0 2.696650 1.505819 -1.217221 13 6 0 1.499133 -1.547588 -0.139504 14 1 0 1.982790 -2.131074 -0.923963 15 6 0 0.251810 0.002253 1.875650 16 1 0 -0.217932 0.612318 2.647753 17 8 0 -1.505694 -0.671906 -1.771616 18 16 0 -1.949365 0.230597 -0.788767 19 8 0 -2.072802 1.621374 -0.619043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487014 0.000000 3 C 2.485582 1.343476 0.000000 4 H 3.485921 2.136859 1.080180 0.000000 5 C 2.875824 2.470046 3.675211 4.043646 0.000000 6 C 2.469729 2.875101 4.217870 4.876836 1.458025 7 H 3.963053 3.470938 4.572701 4.763643 1.088643 8 H 3.471120 3.962442 5.304431 5.935449 2.183427 9 C 1.343475 2.485795 2.941479 4.021606 4.218684 10 H 2.137891 3.486742 4.021577 5.101687 4.879076 11 H 2.141062 2.770655 2.699084 3.722127 4.919470 12 H 2.770662 2.141104 1.080281 1.800871 4.600868 13 C 2.526303 1.473623 2.441732 2.701631 1.346815 14 H 3.498750 2.187939 2.637609 2.436702 2.130063 15 C 1.473511 2.526209 3.779883 4.662693 2.438273 16 H 2.186809 3.497866 4.656999 5.612091 3.442528 17 O 3.975915 3.659683 4.199778 4.498392 3.698621 18 S 3.511290 3.748104 4.460008 5.048650 3.902122 19 O 3.623099 4.198214 4.741192 5.483677 4.888508 6 7 8 9 10 6 C 0.000000 7 H 2.184457 0.000000 8 H 1.088804 2.458317 0.000000 9 C 3.674984 5.305141 4.573131 0.000000 10 H 4.045195 5.937849 4.766128 1.080305 0.000000 11 H 4.600650 6.002675 5.560737 1.080571 1.800534 12 H 4.918747 5.560302 6.002234 2.699453 3.721941 13 C 2.437354 2.133483 3.392651 3.780185 4.663977 14 H 3.441552 2.492567 4.305056 4.658307 5.614146 15 C 1.347039 3.394000 2.134247 2.441425 2.702885 16 H 2.130984 4.306914 2.494971 2.635853 2.436564 17 O 3.990154 4.159981 4.593876 4.759489 5.361592 18 S 3.663145 4.539580 4.192637 4.089384 4.450987 19 O 4.399759 5.676242 4.958563 3.718329 3.855779 11 12 13 14 15 11 H 0.000000 12 H 2.080540 0.000000 13 C 4.219669 3.452363 0.000000 14 H 4.923855 3.717874 1.090759 0.000000 15 C 3.452222 4.219456 2.831726 3.922399 0.000000 16 H 3.716405 4.922515 3.922028 5.012637 1.090403 17 O 5.150960 4.765453 3.529815 3.875205 4.104371 18 S 4.628647 4.836860 3.933907 4.588857 3.463586 19 O 4.157439 4.808205 4.799062 5.533685 3.774766 16 17 18 19 16 H 0.000000 17 O 4.778952 0.000000 18 S 3.866942 1.406182 0.000000 19 O 3.889819 2.628530 1.406522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918426 0.7589236 0.6994996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8032201245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127949139625E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119764 -0.000016774 0.000112833 2 6 0.000061748 -0.000017473 0.000068934 3 6 0.000062669 -0.000020282 0.000062289 4 1 0.000000804 -0.000000212 0.000004424 5 6 0.000093541 -0.000002024 0.000102253 6 6 0.000227464 -0.000037038 0.000180287 7 1 0.000004853 0.000001303 0.000008250 8 1 0.000030750 -0.000001447 0.000014006 9 6 0.000072704 -0.000013982 0.000054273 10 1 0.000011619 -0.000001549 0.000004887 11 1 -0.000008351 -0.000006643 0.000005546 12 1 0.000008810 -0.000004382 0.000007330 13 6 0.000009176 -0.000014144 0.000048029 14 1 -0.000011647 0.000004981 0.000005888 15 6 0.000244504 -0.000023215 0.000187725 16 1 0.000034039 -0.000007113 0.000013945 17 8 -0.000350500 0.000111679 -0.000330851 18 16 -0.000429363 0.000048093 -0.000453917 19 8 -0.000182584 0.000000221 -0.000096134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453917 RMS 0.000128366 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015245742 at pt 51 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 13.11770 # 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 1.097896 0.717809 0.905111 2 6 0 1.736443 -0.093811 -0.164813 3 6 0 2.495347 0.447023 -1.132543 4 1 0 2.958795 -0.133019 -1.917114 5 6 0 0.728420 -2.132198 0.799503 6 6 0 0.092256 -1.334538 1.841082 7 1 0 0.553037 -3.206535 0.813874 8 1 0 -0.516768 -1.862952 2.572754 9 6 0 1.253236 2.048981 0.998819 10 1 0 0.787407 2.649763 1.766351 11 1 0 1.848919 2.633154 0.312131 12 1 0 2.702997 1.504182 -1.211958 13 6 0 1.499769 -1.548034 -0.137335 14 1 0 1.977873 -2.130950 -0.925621 15 6 0 0.265828 0.000457 1.887085 16 1 0 -0.198433 0.609912 2.662964 17 8 0 -1.520646 -0.667673 -1.786622 18 16 0 -1.958484 0.231656 -0.798311 19 8 0 -2.080905 1.621798 -0.623176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487013 0.000000 3 C 2.485604 1.343481 0.000000 4 H 3.485944 2.136877 1.080177 0.000000 5 C 2.875797 2.470028 3.675216 4.043675 0.000000 6 C 2.469713 2.875129 4.217968 4.876960 1.458030 7 H 3.963038 3.470926 4.572701 4.763662 1.088653 8 H 3.471096 3.962460 5.304531 5.935582 2.183439 9 C 1.343477 2.485777 2.941397 4.021532 4.218699 10 H 2.137892 3.486726 4.021531 5.101638 4.879080 11 H 2.141076 2.770644 2.698912 3.721971 4.919515 12 H 2.770688 2.141104 1.080283 1.800862 4.600891 13 C 2.526310 1.473612 2.441694 2.701600 1.346808 14 H 3.498766 2.187933 2.637525 2.436595 2.130067 15 C 1.473501 2.526238 3.779991 4.662812 2.438246 16 H 2.186815 3.497898 4.657130 5.612233 3.442487 17 O 4.002718 3.683505 4.218834 4.513123 3.727087 18 S 3.532627 3.762942 4.471544 5.056120 3.919218 19 O 3.641103 4.210173 4.752014 5.491105 4.899878 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 1.088796 2.458324 0.000000 9 C 3.674981 5.305179 4.573118 0.000000 10 H 4.045179 5.937875 4.766105 1.080296 0.000000 11 H 4.600667 6.002751 5.560743 1.080572 1.800511 12 H 4.918877 5.560322 6.002377 2.699286 3.721849 13 C 2.437377 2.133477 3.392665 3.780230 4.664009 14 H 3.441579 2.492566 4.305076 4.658367 5.614190 15 C 1.347017 3.393975 2.134219 2.441402 2.702858 16 H 2.130933 4.306867 2.494901 2.635838 2.436552 17 O 4.025717 4.184323 4.630402 4.778422 5.381088 18 S 3.691192 4.552805 4.222559 4.104570 4.468181 19 O 4.419855 5.684678 4.980359 3.732272 3.872178 11 12 13 14 15 11 H 0.000000 12 H 2.080114 0.000000 13 C 4.219746 3.452332 0.000000 14 H 4.923956 3.717792 1.090765 0.000000 15 C 3.452209 4.219603 2.831733 3.922411 0.000000 16 H 3.716393 4.922706 3.922027 5.012641 1.090396 17 O 5.162769 4.783968 3.552196 3.888719 4.139325 18 S 4.636441 4.849725 3.945086 4.592714 3.494620 19 O 4.164271 4.821433 4.806777 5.536088 3.799646 16 17 18 19 16 H 0.000000 17 O 4.814488 0.000000 18 S 3.901446 1.406149 0.000000 19 O 3.919992 2.628531 1.406468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903167 0.7519483 0.6942552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.4011626181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128635072277E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110008 -0.000014715 0.000107297 2 6 0.000053573 -0.000016086 0.000063846 3 6 0.000057917 -0.000018629 0.000059213 4 1 0.000000399 0.000000115 0.000004380 5 6 0.000080424 0.000002151 0.000093966 6 6 0.000215328 -0.000035519 0.000168353 7 1 0.000003491 0.000002003 0.000007662 8 1 0.000030156 -0.000001099 0.000012047 9 6 0.000064779 -0.000012961 0.000049584 10 1 0.000011045 -0.000001500 0.000004163 11 1 -0.000009436 -0.000007244 0.000006152 12 1 0.000008470 -0.000004885 0.000007202 13 6 -0.000001999 -0.000012022 0.000041999 14 1 -0.000013273 0.000006121 0.000006657 15 6 0.000233202 -0.000020502 0.000177679 16 1 0.000033791 -0.000007610 0.000011735 17 8 -0.000329427 0.000108004 -0.000308459 18 16 -0.000372937 0.000035992 -0.000420083 19 8 -0.000175512 -0.000001615 -0.000093393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420083 RMS 0.000118436 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018490057 at pt 51 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 13.42277 # 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 1.105016 0.716761 0.911287 2 6 0 1.739768 -0.094661 -0.161041 3 6 0 2.498900 0.445795 -1.128810 4 1 0 2.959694 -0.134100 -1.915049 5 6 0 0.733186 -2.132888 0.805068 6 6 0 0.105231 -1.336120 1.852306 7 1 0 0.555877 -3.206930 0.818460 8 1 0 -0.498842 -1.865018 2.587713 9 6 0 1.257060 2.048519 1.002047 10 1 0 0.794118 2.649132 1.771445 11 1 0 1.846900 2.633379 0.310911 12 1 0 2.709622 1.502482 -1.206431 13 6 0 1.499818 -1.548371 -0.135406 14 1 0 1.971960 -2.130658 -0.927748 15 6 0 0.280138 -0.001335 1.898756 16 1 0 -0.178248 0.607462 2.678627 17 8 0 -1.535686 -0.663412 -1.801825 18 16 0 -1.967001 0.232625 -0.807703 19 8 0 -2.089273 1.622085 -0.627489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487012 0.000000 3 C 2.485625 1.343484 0.000000 4 H 3.485967 2.136894 1.080176 0.000000 5 C 2.875768 2.470008 3.675219 4.043702 0.000000 6 C 2.469698 2.875151 4.218047 4.877066 1.458037 7 H 3.963020 3.470913 4.572701 4.763685 1.088662 8 H 3.471073 3.962472 5.304606 5.935690 2.183453 9 C 1.343478 2.485760 2.941333 4.021471 4.218697 10 H 2.137892 3.486711 4.021499 5.101601 4.879068 11 H 2.141090 2.770635 2.698782 3.721847 4.919537 12 H 2.770713 2.141103 1.080286 1.800854 4.600907 13 C 2.526313 1.473603 2.441662 2.701579 1.346802 14 H 3.498776 2.187929 2.637461 2.436520 2.130074 15 C 1.473493 2.526261 3.780077 4.662912 2.438221 16 H 2.186825 3.497925 4.657234 5.612348 3.442448 17 O 4.029784 3.707323 4.238062 4.527851 3.755400 18 S 3.553393 3.776959 4.482501 5.062906 3.935440 19 O 3.659361 4.222126 4.763015 5.498551 4.911040 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 1.088789 2.458336 0.000000 9 C 3.674973 5.305196 4.573106 0.000000 10 H 4.045162 5.937878 4.766087 1.080289 0.000000 11 H 4.600677 6.002796 5.560747 1.080574 1.800487 12 H 4.918982 5.560339 6.002485 2.699160 3.721788 13 C 2.437400 2.133472 3.392681 3.780257 4.664024 14 H 3.441607 2.492568 4.305100 4.658402 5.614209 15 C 1.346997 3.393952 2.134194 2.441386 2.702842 16 H 2.130887 4.306826 2.494835 2.635844 2.436573 17 O 4.061751 4.208327 4.667649 4.797468 5.400851 18 S 3.718973 4.565070 4.252581 4.119130 4.485007 19 O 4.440294 5.692712 5.002688 3.746356 3.888915 11 12 13 14 15 11 H 0.000000 12 H 2.079795 0.000000 13 C 4.219798 3.452307 0.000000 14 H 4.924019 3.717730 1.090771 0.000000 15 C 3.452204 4.219721 2.831741 3.922423 0.000000 16 H 3.716401 4.922858 3.922028 5.012647 1.090390 17 O 5.174396 4.802940 3.574128 3.901333 4.174909 18 S 4.643356 4.862337 3.955093 4.595098 3.525520 19 O 4.170943 4.835171 4.814095 5.537765 3.825117 16 17 18 19 16 H 0.000000 17 O 4.851001 0.000000 18 S 3.936323 1.406127 0.000000 19 O 3.951187 2.628501 1.406423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888510 0.7451395 0.6891197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0056341648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129273152465E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-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 0.000100630 -0.000012816 0.000101902 2 6 0.000046155 -0.000014937 0.000059052 3 6 0.000053369 -0.000017126 0.000056153 4 1 0.000000039 0.000000424 0.000004346 5 6 0.000068631 0.000006017 0.000086501 6 6 0.000203583 -0.000034265 0.000156414 7 1 0.000002295 0.000002705 0.000007185 8 1 0.000029560 -0.000000776 0.000010048 9 6 0.000057201 -0.000012197 0.000045022 10 1 0.000010471 -0.000001462 0.000003437 11 1 -0.000010468 -0.000007886 0.000006815 12 1 0.000008073 -0.000005438 0.000007034 13 6 -0.000011543 -0.000010158 0.000036890 14 1 -0.000014686 0.000007255 0.000007589 15 6 0.000221950 -0.000017986 0.000167479 16 1 0.000033490 -0.000008143 0.000009416 17 8 -0.000310046 0.000105007 -0.000286118 18 16 -0.000320009 0.000024945 -0.000388766 19 8 -0.000168695 -0.000003163 -0.000090398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388766 RMS 0.000109206 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022270353 at pt 101 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 13.72784 # 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 1.112078 0.715748 0.917506 2 6 0 1.742869 -0.095467 -0.157313 3 6 0 2.502412 0.444557 -1.125003 4 1 0 2.960433 -0.135182 -1.912975 5 6 0 0.737561 -2.133484 0.810509 6 6 0 0.118336 -1.337681 1.863672 7 1 0 0.558090 -3.207191 0.822802 8 1 0 -0.480541 -1.867094 2.602939 9 6 0 1.260656 2.048101 1.005228 10 1 0 0.800727 2.648537 1.776559 11 1 0 1.844370 2.633666 0.309502 12 1 0 2.716507 1.500711 -1.200657 13 6 0 1.499291 -1.548600 -0.133705 14 1 0 1.965079 -2.130198 -0.930310 15 6 0 0.294726 -0.003127 1.910639 16 1 0 -0.157400 0.604963 2.694698 17 8 0 -1.550827 -0.659124 -1.817204 18 16 0 -1.974877 0.233512 -0.816934 19 8 0 -2.097920 1.622242 -0.631977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487012 0.000000 3 C 2.485642 1.343486 0.000000 4 H 3.485989 2.136911 1.080176 0.000000 5 C 2.875732 2.469987 3.675214 4.043728 0.000000 6 C 2.469681 2.875166 4.218100 4.877148 1.458045 7 H 3.962994 3.470900 4.572701 4.763713 1.088672 8 H 3.471051 3.962475 5.304648 5.935765 2.183471 9 C 1.343478 2.485742 2.941292 4.021427 4.218672 10 H 2.137893 3.486697 4.021484 5.101577 4.879034 11 H 2.141105 2.770629 2.698708 3.721763 4.919528 12 H 2.770735 2.141103 1.080288 1.800845 4.600912 13 C 2.526311 1.473595 2.441638 2.701571 1.346797 14 H 3.498778 2.187928 2.637422 2.436483 2.130084 15 C 1.473486 2.526277 3.780136 4.662988 2.438198 16 H 2.186838 3.497942 4.657301 5.612428 3.442415 17 O 4.057090 3.731137 4.257465 4.542594 3.783561 18 S 3.573531 3.790113 4.492835 5.068977 3.950767 19 O 3.677868 4.234087 4.774209 5.506036 4.922011 6 7 8 9 10 6 C 0.000000 7 H 2.184459 0.000000 8 H 1.088783 2.458353 0.000000 9 C 3.674961 5.305183 4.573095 0.000000 10 H 4.045143 5.937851 4.766076 1.080283 0.000000 11 H 4.600678 6.002799 5.560747 1.080576 1.800464 12 H 4.919052 5.560350 6.002547 2.699086 3.721765 13 C 2.437424 2.133469 3.392697 3.780260 4.664018 14 H 3.441638 2.492575 4.305128 4.658401 5.614194 15 C 1.346979 3.393932 2.134172 2.441378 2.702839 16 H 2.130845 4.306789 2.494775 2.635875 2.436634 17 O 4.098218 4.231998 4.705568 4.816600 5.420846 18 S 3.746443 4.576362 4.282654 4.132999 4.501392 19 O 4.461076 5.700368 5.025541 3.760562 3.905954 11 12 13 14 15 11 H 0.000000 12 H 2.079613 0.000000 13 C 4.219817 3.452289 0.000000 14 H 4.924034 3.717692 1.090777 0.000000 15 C 3.452205 4.219801 2.831749 3.922436 0.000000 16 H 3.716434 4.922957 3.922030 5.012654 1.090385 17 O 5.185818 4.822361 3.595630 3.913085 4.211082 18 S 4.649327 4.874641 3.963908 4.596001 3.556227 19 O 4.177440 4.849420 4.821041 5.538751 3.851165 16 17 18 19 16 H 0.000000 17 O 4.888437 0.000000 18 S 3.971493 1.406114 0.000000 19 O 3.983370 2.628442 1.406385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874554 0.7385002 0.6840947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6169585344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129866244088E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=1.47D-02 Max=2.30D-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=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 0.000091673 -0.000011049 0.000096700 2 6 0.000039461 -0.000013993 0.000054537 3 6 0.000049033 -0.000015759 0.000053139 4 1 -0.000000281 0.000000723 0.000004318 5 6 0.000058073 0.000009598 0.000079792 6 6 0.000192298 -0.000033265 0.000144575 7 1 0.000001248 0.000003405 0.000006808 8 1 0.000028972 -0.000000474 0.000008028 9 6 0.000050004 -0.000011688 0.000040616 10 1 0.000009902 -0.000001435 0.000002716 11 1 -0.000011449 -0.000008573 0.000007531 12 1 0.000007623 -0.000006032 0.000006837 13 6 -0.000019630 -0.000008535 0.000032586 14 1 -0.000015905 0.000008378 0.000008655 15 6 0.000210879 -0.000015660 0.000157258 16 1 0.000033152 -0.000008711 0.000007009 17 8 -0.000292003 0.000102558 -0.000263744 18 16 -0.000271016 0.000015133 -0.000360157 19 8 -0.000162035 -0.000004621 -0.000087204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360157 RMS 0.000100689 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026632392 at pt 67 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 14.03291 # 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 1.119072 0.714766 0.923758 2 6 0 1.745746 -0.096233 -0.153631 3 6 0 2.505877 0.443304 -1.121131 4 1 0 2.961013 -0.136271 -1.910894 5 6 0 0.741552 -2.133991 0.815826 6 6 0 0.131562 -1.339227 1.875159 7 1 0 0.559689 -3.207318 0.826912 8 1 0 -0.461877 -1.869190 2.618400 9 6 0 1.263999 2.047722 1.008354 10 1 0 0.807197 2.647975 1.781676 11 1 0 1.841305 2.634010 0.307901 12 1 0 2.723632 1.498864 -1.194653 13 6 0 1.498201 -1.548721 -0.132219 14 1 0 1.957256 -2.129569 -0.933276 15 6 0 0.309577 -0.004926 1.922710 16 1 0 -0.135910 0.602405 2.711139 17 8 0 -1.566071 -0.654816 -1.832727 18 16 0 -1.982087 0.234328 -0.825999 19 8 0 -2.106854 1.622279 -0.636629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487013 0.000000 3 C 2.485658 1.343487 0.000000 4 H 3.486010 2.136926 1.080176 0.000000 5 C 2.875689 2.469962 3.675201 4.043748 0.000000 6 C 2.469661 2.875171 4.218121 4.877201 1.458054 7 H 3.962958 3.470886 4.572698 4.763746 1.088682 8 H 3.471029 3.962465 5.304648 5.935797 2.183491 9 C 1.343477 2.485725 2.941279 4.021404 4.218619 10 H 2.137893 3.486683 4.021489 5.101571 4.878973 11 H 2.141120 2.770626 2.698700 3.721727 4.919479 12 H 2.770756 2.141103 1.080291 1.800837 4.600902 13 C 2.526302 1.473588 2.441623 2.701577 1.346792 14 H 3.498767 2.187931 2.637414 2.436494 2.130098 15 C 1.473480 2.526284 3.780161 4.663034 2.438178 16 H 2.186855 3.497947 4.657322 5.612466 3.442385 17 O 4.084600 3.754931 4.277031 4.557355 3.811550 18 S 3.593001 3.802379 4.502510 5.074306 3.965190 19 O 3.696618 4.246068 4.785604 5.513576 4.932809 6 7 8 9 10 6 C 0.000000 7 H 2.184463 0.000000 8 H 1.088778 2.458376 0.000000 9 C 3.674941 5.305132 4.573084 0.000000 10 H 4.045121 5.937786 4.766072 1.080277 0.000000 11 H 4.600666 6.002752 5.560743 1.080578 1.800441 12 H 4.919078 5.560353 6.002551 2.699076 3.721789 13 C 2.437449 2.133467 3.392714 3.780233 4.663984 14 H 3.441672 2.492589 4.305160 4.658357 5.614137 15 C 1.346963 3.393913 2.134152 2.441380 2.702851 16 H 2.130808 4.306758 2.494722 2.635937 2.436742 17 O 4.135068 4.255327 4.744099 4.835778 5.441024 18 S 3.773571 4.586684 4.312738 4.146122 4.517275 19 O 4.482198 5.707663 5.048913 3.774867 3.923257 11 12 13 14 15 11 H 0.000000 12 H 2.079597 0.000000 13 C 4.219795 3.452278 0.000000 14 H 4.923987 3.717684 1.090783 0.000000 15 C 3.452214 4.219834 2.831760 3.922450 0.000000 16 H 3.716497 4.922990 3.922034 5.012663 1.090381 17 O 5.197006 4.842212 3.616705 3.923995 4.247790 18 S 4.654302 4.886589 3.971524 4.595426 3.586694 19 O 4.183741 4.864176 4.827638 5.539075 3.877777 16 17 18 19 16 H 0.000000 17 O 4.926732 0.000000 18 S 4.006894 1.406111 0.000000 19 O 4.016505 2.628356 1.406355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861399 0.7320326 0.6791817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2354859879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130417160880E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.89D-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 0.000083176 -0.000009405 0.000091734 2 6 0.000033436 -0.000013237 0.000050289 3 6 0.000044912 -0.000014511 0.000050185 4 1 -0.000000562 0.000001007 0.000004297 5 6 0.000048670 0.000012912 0.000073786 6 6 0.000181545 -0.000032499 0.000132936 7 1 0.000000339 0.000004102 0.000006520 8 1 0.000028401 -0.000000193 0.000006000 9 6 0.000043223 -0.000011417 0.000036393 10 1 0.000009346 -0.000001418 0.000002010 11 1 -0.000012384 -0.000009301 0.000008302 12 1 0.000007135 -0.000006657 0.000006620 13 6 -0.000026423 -0.000007124 0.000028985 14 1 -0.000016949 0.000009488 0.000009834 15 6 0.000200090 -0.000013517 0.000147116 16 1 0.000032791 -0.000009309 0.000004538 17 8 -0.000274950 0.000100482 -0.000241397 18 16 -0.000226358 0.000006730 -0.000334274 19 8 -0.000155439 -0.000006130 -0.000083874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334274 RMS 0.000092885 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031707294 at pt 287 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 14.33798 # 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 1.125984 0.713811 0.930033 2 6 0 1.748396 -0.096960 -0.149996 3 6 0 2.509288 0.442033 -1.117201 4 1 0 2.961435 -0.137368 -1.908807 5 6 0 0.745164 -2.134412 0.821023 6 6 0 0.144903 -1.340765 1.886748 7 1 0 0.560687 -3.207316 0.830802 8 1 0 -0.442859 -1.871317 2.634063 9 6 0 1.267065 2.047378 1.011414 10 1 0 0.813498 2.647439 1.786780 11 1 0 1.837678 2.634404 0.306109 12 1 0 2.730977 1.496933 -1.188435 13 6 0 1.496559 -1.548738 -0.130938 14 1 0 1.948516 -2.128768 -0.936618 15 6 0 0.324682 -0.006739 1.934947 16 1 0 -0.113795 0.599782 2.727913 17 8 0 -1.581402 -0.650494 -1.848349 18 16 0 -1.988621 0.235087 -0.834901 19 8 0 -2.116077 1.622206 -0.641439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487014 0.000000 3 C 2.485670 1.343486 0.000000 4 H 3.486029 2.136940 1.080178 0.000000 5 C 2.875636 2.469932 3.675176 4.043762 0.000000 6 C 2.469637 2.875164 4.218103 4.877218 1.458066 7 H 3.962909 3.470869 4.572692 4.763783 1.088692 8 H 3.471005 3.962440 5.304596 5.935779 2.183514 9 C 1.343475 2.485707 2.941300 4.021405 4.218530 10 H 2.137891 3.486670 4.021520 5.101583 4.878878 11 H 2.141136 2.770623 2.698770 3.721747 4.919382 12 H 2.770773 2.141101 1.080293 1.800830 4.600874 13 C 2.526285 1.473582 2.441619 2.701600 1.346788 14 H 3.498743 2.187936 2.637441 2.436561 2.130115 15 C 1.473476 2.526280 3.780146 4.663044 2.438159 16 H 2.186877 3.497938 4.657290 5.612451 3.442361 17 O 4.112260 3.778672 4.296736 4.572125 3.839332 18 S 3.611777 3.813745 4.511508 5.078883 3.978717 19 O 3.715598 4.258075 4.797203 5.521183 4.943447 6 7 8 9 10 6 C 0.000000 7 H 2.184470 0.000000 8 H 1.088775 2.458404 0.000000 9 C 3.674911 5.305035 4.573073 0.000000 10 H 4.045094 5.937673 4.766075 1.080273 0.000000 11 H 4.600638 6.002641 5.560732 1.080580 1.800417 12 H 4.919050 5.560345 6.002485 2.699141 3.721867 13 C 2.437474 2.133467 3.392732 3.780170 4.663917 14 H 3.441709 2.492610 4.305197 4.658261 5.614029 15 C 1.346948 3.393896 2.134135 2.441392 2.702879 16 H 2.130776 4.306733 2.494678 2.636035 2.436905 17 O 4.172236 4.278286 4.783169 4.854949 5.461326 18 S 3.800343 4.596050 4.342813 4.158458 4.532607 19 O 4.503660 5.714616 5.072797 3.789241 3.940782 11 12 13 14 15 11 H 0.000000 12 H 2.079780 0.000000 13 C 4.219721 3.452274 0.000000 14 H 4.923867 3.717710 1.090789 0.000000 15 C 3.452232 4.219810 2.831773 3.922465 0.000000 16 H 3.716594 4.922945 3.922041 5.012674 1.090378 17 O 5.207913 4.862463 3.637333 3.934065 4.284963 18 S 4.658239 4.898147 3.977949 4.593387 3.616892 19 O 4.189818 4.879430 4.833905 5.538759 3.904937 16 17 18 19 16 H 0.000000 17 O 4.965807 0.000000 18 S 4.042476 1.406115 0.000000 19 O 4.050557 2.628246 1.406332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849140 0.7257379 0.6743809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8615753818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 -0.000076 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130928631919E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 0.000075136 -0.000007862 0.000087029 2 6 0.000028039 -0.000012646 0.000046299 3 6 0.000041009 -0.000013368 0.000047311 4 1 -0.000000811 0.000001279 0.000004279 5 6 0.000040351 0.000015980 0.000068439 6 6 0.000171364 -0.000031960 0.000121569 7 1 -0.000000443 0.000004795 0.000006311 8 1 0.000027858 0.000000068 0.000003975 9 6 0.000036901 -0.000011383 0.000032393 10 1 0.000008810 -0.000001410 0.000001324 11 1 -0.000013272 -0.000010075 0.000009124 12 1 0.000006617 -0.000007307 0.000006387 13 6 -0.000032066 -0.000005907 0.000025995 14 1 -0.000017839 0.000010585 0.000011108 15 6 0.000189669 -0.000011534 0.000137136 16 1 0.000032417 -0.000009932 0.000002019 17 8 -0.000258599 0.000098590 -0.000219192 18 16 -0.000186304 -0.000000089 -0.000311042 19 8 -0.000148838 -0.000007824 -0.000080466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311042 RMS 0.000085772 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037526546 at pt 382 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 14.64306 # 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 1.132806 0.712879 0.936320 2 6 0 1.750821 -0.097653 -0.146413 3 6 0 2.512637 0.440740 -1.113219 4 1 0 2.961699 -0.138478 -1.906717 5 6 0 0.748408 -2.134750 0.826102 6 6 0 0.158359 -1.342304 1.898421 7 1 0 0.561099 -3.207186 0.834482 8 1 0 -0.423490 -1.873486 2.649901 9 6 0 1.269835 2.047061 1.014403 10 1 0 0.819600 2.646922 1.791860 11 1 0 1.833468 2.634841 0.304129 12 1 0 2.738523 1.494913 -1.182019 13 6 0 1.494378 -1.548651 -0.129851 14 1 0 1.938881 -2.127793 -0.940310 15 6 0 0.340032 -0.008574 1.947329 16 1 0 -0.091070 0.597081 2.744982 17 8 0 -1.596796 -0.646172 -1.864018 18 16 0 -1.994481 0.235805 -0.843649 19 8 0 -2.125589 1.622032 -0.646394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487016 0.000000 3 C 2.485680 1.343483 0.000000 4 H 3.486046 2.136952 1.080180 0.000000 5 C 2.875570 2.469895 3.675136 4.043768 0.000000 6 C 2.469608 2.875141 4.218039 4.877191 1.458079 7 H 3.962844 3.470848 4.572681 4.763825 1.088703 8 H 3.470980 3.962396 5.304485 5.935699 2.183539 9 C 1.343471 2.485687 2.941360 4.021434 4.218399 10 H 2.137889 3.486656 4.021579 5.101619 4.878744 11 H 2.141151 2.770621 2.698930 3.721834 4.919228 12 H 2.770788 2.141099 1.080295 1.800822 4.600822 13 C 2.526257 1.473577 2.441627 2.701642 1.346785 14 H 3.498702 2.187946 2.637510 2.436693 2.130138 15 C 1.473473 2.526265 3.780086 4.663012 2.438143 16 H 2.186902 3.497911 4.657193 5.612375 3.442343 17 O 4.140005 3.802312 4.316541 4.586878 3.866859 18 S 3.629850 3.824214 4.519821 5.082708 3.991370 19 O 3.734794 4.270111 4.809004 5.528861 4.953939 6 7 8 9 10 6 C 0.000000 7 H 2.184479 0.000000 8 H 1.088772 2.458438 0.000000 9 C 3.674869 5.304884 4.573061 0.000000 10 H 4.045061 5.937506 4.766088 1.080270 0.000000 11 H 4.600591 6.002456 5.560712 1.080582 1.800394 12 H 4.918959 5.560323 6.002337 2.699293 3.722008 13 C 2.437501 2.133469 3.392750 3.780064 4.663810 14 H 3.441750 2.492641 4.305239 4.658104 5.613862 15 C 1.346935 3.393879 2.134120 2.441417 2.702927 16 H 2.130750 4.306714 2.494643 2.636173 2.437131 17 O 4.209647 4.300839 4.822698 4.874052 5.481686 18 S 3.826761 4.604487 4.372872 4.169983 4.547355 19 O 4.525461 5.721244 5.097190 3.803656 3.958487 11 12 13 14 15 11 H 0.000000 12 H 2.080192 0.000000 13 C 4.219588 3.452280 0.000000 14 H 4.923660 3.717775 1.090795 0.000000 15 C 3.452260 4.219722 2.831788 3.922482 0.000000 16 H 3.716729 4.922808 3.922050 5.012686 1.090375 17 O 5.218488 4.883068 3.657481 3.943279 4.322522 18 S 4.661111 4.909294 3.983206 4.589910 3.646810 19 O 4.195641 4.895165 4.839856 5.537824 3.932628 16 17 18 19 16 H 0.000000 17 O 5.005574 0.000000 18 S 4.078206 1.406126 0.000000 19 O 4.085489 2.628113 1.406316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837869 0.7196161 0.6696916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4955604360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Extension\exo\lb3714_ex3_ex_exo_irc_pm6.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131403260717E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067587 -0.000006422 0.000082612 2 6 0.000023225 -0.000012200 0.000042550 3 6 0.000037317 -0.000012308 0.000044520 4 1 -0.000001030 0.000001544 0.000004270 5 6 0.000033045 0.000018827 0.000063694 6 6 0.000161762 -0.000031627 0.000110526 7 1 -0.000001109 0.000005483 0.000006172 8 1 0.000027347 0.000000316 0.000001957 9 6 0.000031051 -0.000011562 0.000028631 10 1 0.000008308 -0.000001410 0.000000670 11 1 -0.000014116 -0.000010888 0.000009996 12 1 0.000006070 -0.000007977 0.000006140 13 6 -0.000036674 -0.000004880 0.000023559 14 1 -0.000018597 0.000011669 0.000012462 15 6 0.000179673 -0.000009707 0.000127368 16 1 0.000032032 -0.000010565 -0.000000510 17 8 -0.000242691 0.000096647 -0.000197334 18 16 -0.000151021 -0.000005181 -0.000290251 19 8 -0.000142179 -0.000009757 -0.000077030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290251 RMS 0.000079310 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044085764 at pt 382 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 14.94813 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94813 2 -0.02263 -14.64306 3 -0.02258 -14.33798 4 -0.02252 -14.03291 5 -0.02246 -13.72784 6 -0.02240 -13.42277 7 -0.02233 -13.11770 8 -0.02226 -12.81263 9 -0.02218 -12.50755 10 -0.02209 -12.20248 11 -0.02200 -11.89740 12 -0.02191 -11.59233 13 -0.02180 -11.28725 14 -0.02169 -10.98218 15 -0.02157 -10.67711 16 -0.02144 -10.37204 17 -0.02131 -10.06696 18 -0.02116 -9.76189 19 -0.02100 -9.45682 20 -0.02083 -9.15174 21 -0.02064 -8.84666 22 -0.02044 -8.54158 23 -0.02022 -8.23650 24 -0.01998 -7.93142 25 -0.01972 -7.62633 26 -0.01944 -7.32126 27 -0.01913 -7.01618 28 -0.01879 -6.71111 29 -0.01843 -6.40605 30 -0.01803 -6.10099 31 -0.01759 -5.79594 32 -0.01711 -5.49089 33 -0.01659 -5.18584 34 -0.01602 -4.88078 35 -0.01540 -4.57572 36 -0.01471 -4.27065 37 -0.01396 -3.96557 38 -0.01314 -3.66049 39 -0.01224 -3.35540 40 -0.01126 -3.05032 41 -0.01020 -2.74523 42 -0.00906 -2.44015 43 -0.00783 -2.13508 44 -0.00653 -1.83002 45 -0.00518 -1.52497 46 -0.00380 -1.21994 47 -0.00246 -0.91493 48 -0.00126 -0.60994 49 -0.00036 -0.30498 50 0.00000 0.00000 51 -0.00046 0.30504 52 -0.00199 0.61005 53 -0.00470 0.91510 54 -0.00848 1.22016 55 -0.01300 1.52520 56 -0.01786 1.83021 57 -0.02263 2.13512 58 -0.02693 2.43979 59 -0.03055 2.74407 60 -0.03346 3.04814 61 -0.03574 3.35226 62 -0.03745 3.65606 63 -0.03870 3.95938 64 -0.03963 4.26291 65 -0.04035 4.56694 66 -0.04089 4.87130 67 -0.04131 5.17589 68 -0.04161 5.48064 69 -0.04179 5.78530 70 -0.04188 6.08642 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132806 0.712879 0.936320 2 6 0 1.750821 -0.097653 -0.146413 3 6 0 2.512637 0.440740 -1.113219 4 1 0 2.961699 -0.138478 -1.906717 5 6 0 0.748408 -2.134750 0.826102 6 6 0 0.158359 -1.342304 1.898421 7 1 0 0.561099 -3.207186 0.834482 8 1 0 -0.423490 -1.873486 2.649901 9 6 0 1.269835 2.047061 1.014403 10 1 0 0.819600 2.646922 1.791860 11 1 0 1.833468 2.634841 0.304129 12 1 0 2.738523 1.494913 -1.182019 13 6 0 1.494378 -1.548651 -0.129851 14 1 0 1.938881 -2.127793 -0.940310 15 6 0 0.340032 -0.008574 1.947329 16 1 0 -0.091070 0.597081 2.744982 17 8 0 -1.596796 -0.646172 -1.864018 18 16 0 -1.994481 0.235805 -0.843649 19 8 0 -2.125589 1.622032 -0.646394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487016 0.000000 3 C 2.485680 1.343483 0.000000 4 H 3.486046 2.136952 1.080180 0.000000 5 C 2.875570 2.469895 3.675136 4.043768 0.000000 6 C 2.469608 2.875141 4.218039 4.877191 1.458079 7 H 3.962844 3.470848 4.572681 4.763825 1.088703 8 H 3.470980 3.962396 5.304485 5.935699 2.183539 9 C 1.343471 2.485687 2.941360 4.021434 4.218399 10 H 2.137889 3.486656 4.021579 5.101619 4.878744 11 H 2.141151 2.770621 2.698930 3.721834 4.919228 12 H 2.770788 2.141099 1.080295 1.800822 4.600822 13 C 2.526257 1.473577 2.441627 2.701642 1.346785 14 H 3.498702 2.187946 2.637510 2.436693 2.130138 15 C 1.473473 2.526265 3.780086 4.663012 2.438143 16 H 2.186902 3.497911 4.657193 5.612375 3.442343 17 O 4.140005 3.802312 4.316541 4.586878 3.866859 18 S 3.629850 3.824214 4.519821 5.082708 3.991370 19 O 3.734794 4.270111 4.809004 5.528861 4.953939 6 7 8 9 10 6 C 0.000000 7 H 2.184479 0.000000 8 H 1.088772 2.458438 0.000000 9 C 3.674869 5.304884 4.573061 0.000000 10 H 4.045061 5.937506 4.766088 1.080270 0.000000 11 H 4.600591 6.002456 5.560712 1.080582 1.800394 12 H 4.918959 5.560323 6.002337 2.699293 3.722008 13 C 2.437501 2.133469 3.392750 3.780064 4.663810 14 H 3.441750 2.492641 4.305239 4.658104 5.613862 15 C 1.346935 3.393879 2.134120 2.441417 2.702927 16 H 2.130750 4.306714 2.494643 2.636173 2.437131 17 O 4.209647 4.300839 4.822698 4.874052 5.481686 18 S 3.826761 4.604487 4.372872 4.169983 4.547355 19 O 4.525461 5.721244 5.097190 3.803656 3.958487 11 12 13 14 15 11 H 0.000000 12 H 2.080192 0.000000 13 C 4.219588 3.452280 0.000000 14 H 4.923660 3.717775 1.090795 0.000000 15 C 3.452260 4.219722 2.831788 3.922482 0.000000 16 H 3.716729 4.922808 3.922050 5.012686 1.090375 17 O 5.218488 4.883068 3.657481 3.943279 4.322522 18 S 4.661111 4.909294 3.983206 4.589910 3.646810 19 O 4.195641 4.895165 4.839856 5.537824 3.932628 16 17 18 19 16 H 0.000000 17 O 5.005574 0.000000 18 S 4.078206 1.406126 0.000000 19 O 4.085489 2.628113 1.406316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837869 0.7196161 0.6696916 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50571 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35216 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09392 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.960361 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.953024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.352657 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.841811 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152307 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142632 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 0.850906 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853949 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.343638 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841909 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841099 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841590 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.152232 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177493 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847355 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.569306 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.859349 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 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572101 Mulliken charges: 1 1 C 0.039639 2 C 0.046976 3 C -0.352657 4 H 0.158189 5 C -0.152307 6 C -0.142632 7 H 0.149094 8 H 0.146051 9 C -0.343638 10 H 0.158091 11 H 0.158901 12 H 0.158410 13 C -0.152232 14 H 0.153719 15 C -0.177493 16 H 0.152645 17 O -0.569306 18 S 1.140651 19 O -0.572101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039639 2 C 0.046976 3 C -0.036057 5 C -0.003213 6 C 0.003418 9 C -0.026647 13 C 0.001487 15 C -0.024848 17 O -0.569306 18 S 1.140651 19 O -0.572101 APT charges: 1 1 C 0.039639 2 C 0.046976 3 C -0.352657 4 H 0.158189 5 C -0.152307 6 C -0.142632 7 H 0.149094 8 H 0.146051 9 C -0.343638 10 H 0.158091 11 H 0.158901 12 H 0.158410 13 C -0.152232 14 H 0.153719 15 C -0.177493 16 H 0.152645 17 O -0.569306 18 S 1.140651 19 O -0.572101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039639 2 C 0.046976 3 C -0.036057 5 C -0.003213 6 C 0.003418 9 C -0.026647 13 C 0.001487 15 C -0.024848 17 O -0.569306 18 S 1.140651 19 O -0.572101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3215 Y= -0.2599 Z= 1.5560 Tot= 1.6100 N-N= 3.274955604360D+02 E-N=-5.836373260400D+02 KE=-3.417626425682D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.956 4.711 123.796 -33.558 14.536 67.098 This type of calculation cannot be archived. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 15:20:27 2017.