Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6684. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.89362 -2.6383 0. C 1.82179 -3.58894 -0.33645 C 1.52061 -5.01068 -0.20363 C 0.30411 -5.44817 0.25552 H 3.26529 -2.14015 -1.09747 H 1.00375 -1.59895 -0.28666 C 3.06706 -3.20757 -0.99349 C 2.50115 -5.95997 -0.72533 C 3.65419 -5.54476 -1.30166 C 3.94673 -4.13373 -1.44321 H 2.27225 -7.01902 -0.61355 H 4.39263 -6.25445 -1.67516 H 4.88382 -3.85271 -1.91853 S -1.04779 -4.57336 -1.45456 O -0.52285 -3.21836 -1.40487 O -2.31851 -5.05576 -1.01695 H 0.04626 -6.49941 0.27633 H -0.3112 -4.87211 0.93889 H 0.06851 -2.81107 0.68137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893617 -2.638298 0.000000 2 6 0 1.821792 -3.588940 -0.336454 3 6 0 1.520607 -5.010679 -0.203633 4 6 0 0.304106 -5.448175 0.255522 5 1 0 3.265286 -2.140152 -1.097469 6 1 0 1.003748 -1.598947 -0.286664 7 6 0 3.067064 -3.207575 -0.993486 8 6 0 2.501145 -5.959972 -0.725325 9 6 0 3.654192 -5.544764 -1.301658 10 6 0 3.946734 -4.133729 -1.443205 11 1 0 2.272248 -7.019024 -0.613549 12 1 0 4.392634 -6.254449 -1.675157 13 1 0 4.883819 -3.852713 -1.918529 14 16 0 -1.047794 -4.573361 -1.454557 15 8 0 -0.522847 -3.218364 -1.404871 16 8 0 -2.318511 -5.055760 -1.016947 17 1 0 0.046255 -6.499414 0.276327 18 1 0 -0.311200 -4.872115 0.938887 19 1 0 0.068512 -2.811070 0.681367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370558 0.000000 3 C 2.462270 1.459348 0.000000 4 C 2.882399 2.471955 1.371897 0.000000 5 H 2.660339 2.182156 3.476028 4.641356 0.000000 6 H 1.083769 2.152149 3.451659 3.949686 2.462694 7 C 2.456616 1.458709 2.503314 3.770179 1.090640 8 C 3.760819 2.496905 1.461087 2.459873 3.913237 9 C 4.214574 2.848606 2.458270 3.695567 3.432830 10 C 3.693329 2.457045 2.862110 4.228733 2.135007 11 H 4.633339 3.470615 2.183219 2.663913 5.002369 12 H 5.303378 3.937803 3.458451 4.592784 4.304890 13 H 4.590999 3.456667 3.948791 5.314675 2.495326 14 S 3.103108 3.233228 2.890111 2.348894 4.964945 15 O 2.077621 2.603108 2.971712 2.900485 3.950568 16 O 4.146814 4.444856 3.924581 2.941307 6.299686 17 H 3.962650 3.463942 2.149513 1.082600 5.590406 18 H 2.706110 2.796907 2.163347 1.085096 4.939800 19 H 1.083932 2.171412 2.780303 2.681636 3.719375 6 7 8 9 10 6 H 0.000000 7 C 2.710084 0.000000 8 C 4.631756 2.822740 0.000000 9 C 4.860508 2.429432 1.354280 0.000000 10 C 4.052638 1.354189 2.437261 1.447977 0.000000 11 H 5.576126 3.911934 1.089256 2.134644 3.437610 12 H 5.923357 3.391939 2.136967 1.090161 2.179468 13 H 4.774662 2.138342 3.397265 2.180722 1.087672 14 S 3.797359 4.360048 3.879360 4.803715 5.013852 15 O 2.490661 3.613422 4.137961 4.782305 4.562512 16 O 4.849771 5.693923 4.912405 5.999447 6.347057 17 H 5.024771 4.644773 2.705696 4.051987 4.875140 18 H 3.734259 4.232898 3.444172 4.604002 4.934529 19 H 1.811351 3.457407 4.220435 4.925705 4.615608 11 12 13 14 15 11 H 0.000000 12 H 2.491510 0.000000 13 H 4.306832 2.463499 0.000000 14 S 4.208473 5.698507 5.993216 0.000000 15 O 4.783698 5.783841 5.467932 1.453979 0.000000 16 O 5.009212 6.849056 7.357563 1.427912 2.598253 17 H 2.452941 4.770672 5.935018 2.811153 3.730361 18 H 3.700470 5.556089 6.015998 2.521983 2.876263 19 H 4.923427 6.009001 5.570607 2.985629 2.206351 16 17 18 19 16 O 0.000000 17 H 3.057583 0.000000 18 H 2.808613 1.793004 0.000000 19 H 3.690634 3.710584 2.111493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111929 0.6909120 0.5919977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3202100527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372758589407E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=9.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16871 -1.10167 -1.08051 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90567 -0.84891 -0.77590 -0.74766 -0.71676 Alpha occ. eigenvalues -- -0.63685 -0.61355 -0.59375 -0.56139 -0.54490 Alpha occ. eigenvalues -- -0.54015 -0.53152 -0.51860 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48164 -0.45780 -0.44364 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40140 -0.38041 -0.34387 -0.31285 Alpha virt. eigenvalues -- -0.03885 -0.01310 0.02283 0.03065 0.04072 Alpha virt. eigenvalues -- 0.08865 0.10092 0.13864 0.14010 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18549 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20570 0.20983 0.21087 0.21237 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23448 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089021 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142629 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.543560 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852260 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069737 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.259868 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221177 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858728 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845507 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.801746 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638955 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633270 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823295 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821387 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852352 Mulliken charges: 1 1 C -0.089021 2 C -0.142629 3 C 0.204623 4 C -0.543560 5 H 0.143313 6 H 0.147740 7 C -0.069737 8 C -0.259868 9 C -0.055040 10 C -0.221177 11 H 0.160597 12 H 0.141272 13 H 0.154493 14 S 1.198254 15 O -0.638955 16 O -0.633270 17 H 0.176705 18 H 0.178613 19 H 0.147648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206368 2 C -0.142629 3 C 0.204623 4 C -0.188242 7 C 0.073576 8 C -0.099271 9 C 0.086231 10 C -0.066685 14 S 1.198254 15 O -0.638955 16 O -0.633270 APT charges: 1 1 C -0.089021 2 C -0.142629 3 C 0.204623 4 C -0.543560 5 H 0.143313 6 H 0.147740 7 C -0.069737 8 C -0.259868 9 C -0.055040 10 C -0.221177 11 H 0.160597 12 H 0.141272 13 H 0.154493 14 S 1.198254 15 O -0.638955 16 O -0.633270 17 H 0.176705 18 H 0.178613 19 H 0.147648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.206368 2 C -0.142629 3 C 0.204623 4 C -0.188242 7 C 0.073576 8 C -0.099271 9 C 0.086231 10 C -0.066685 14 S 1.198254 15 O -0.638955 16 O -0.633270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8225 Y= 0.5581 Z= -0.3831 Tot= 2.9025 N-N= 3.373202100527D+02 E-N=-6.031577683642D+02 KE=-3.430462380021D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.255 14.938 106.592 -18.821 -1.842 37.937 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001073 -0.000053622 -0.000006626 2 6 -0.000013915 0.000029645 -0.000031647 3 6 -0.000044777 -0.000021468 -0.000014973 4 6 0.000074913 0.000002531 0.000049984 5 1 -0.000009845 -0.000000344 -0.000019992 6 1 -0.000017465 0.000003116 0.000001853 7 6 0.000039344 -0.000004003 0.000041466 8 6 0.000025141 -0.000001684 -0.000015273 9 6 -0.000020602 -0.000014375 0.000014739 10 6 -0.000014843 0.000021290 -0.000017780 11 1 -0.000002762 0.000000350 -0.000006428 12 1 0.000006517 0.000000300 0.000012776 13 1 0.000000859 -0.000001001 0.000002884 14 16 0.000027213 -0.000004677 0.000078207 15 8 -0.000017587 0.000005869 -0.000044143 16 8 -0.000004663 0.000011775 -0.000028902 17 1 -0.000029253 0.000011469 -0.000026486 18 1 -0.000018092 -0.000009497 -0.000017101 19 1 0.000020891 0.000024325 0.000027444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078207 RMS 0.000025553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2692 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 -0.011358 1.761916 0.853071 2 6 0 0.931904 0.813624 0.528834 3 6 0 0.632174 -0.603655 0.661881 4 6 0 -0.595080 -1.038409 1.109883 5 1 0 2.373977 2.265122 -0.227869 6 1 0 0.094502 2.799492 0.556802 7 6 0 2.175643 1.197750 -0.124240 8 6 0 1.611609 -1.553292 0.144525 9 6 0 2.765937 -1.137789 -0.432360 10 6 0 3.057765 0.271490 -0.573611 11 1 0 1.383401 -2.612372 0.256563 12 1 0 3.503855 -1.848461 -0.805175 13 1 0 3.994955 0.554354 -1.047468 14 16 0 -1.930275 -0.169501 -0.579884 15 8 0 -1.399038 1.190332 -0.523728 16 8 0 -3.206100 -0.647195 -0.147327 17 1 0 -0.849916 -2.090572 1.131251 18 1 0 -1.197765 -0.469385 1.811015 19 1 0 -0.818856 1.592584 1.557365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376273 0.000000 3 C 2.458986 1.454723 0.000000 4 C 2.872021 2.469681 1.376906 0.000000 5 H 2.666734 2.181518 3.472091 4.638771 0.000000 6 H 1.084226 2.155388 3.446962 3.938389 2.469265 7 C 2.460974 1.456346 2.499068 3.768338 1.090577 8 C 3.758545 2.492385 1.459027 2.463025 3.911543 9 C 4.215920 2.845274 2.456747 3.699300 3.431508 10 C 3.698149 2.455317 2.859338 4.230043 2.135806 11 H 4.629856 3.466329 2.182561 2.668314 5.000586 12 H 5.304840 3.934617 3.456638 4.596183 4.304820 13 H 4.595737 3.454596 3.946030 5.315964 2.495203 14 S 3.076682 3.223020 2.880384 2.322297 4.957609 15 O 2.036649 2.585166 2.958020 2.877903 3.934253 16 O 4.124438 4.440075 3.922889 2.924218 6.294866 17 H 3.952496 3.460079 2.151237 1.082795 5.586838 18 H 2.702577 2.797426 2.164998 1.085636 4.938818 19 H 1.084784 2.174814 2.780440 2.678142 3.719348 6 7 8 9 10 6 H 0.000000 7 C 2.713033 0.000000 8 C 4.627993 2.821099 0.000000 9 C 4.859752 2.428605 1.355696 0.000000 10 C 4.055806 1.355740 2.436579 1.446092 0.000000 11 H 5.571327 3.910203 1.089166 2.135513 3.436473 12 H 5.923018 3.392230 2.137674 1.090216 2.178718 13 H 4.777851 2.139207 3.397552 2.179952 1.087602 14 S 3.769177 4.351499 3.870993 4.797264 5.007500 15 O 2.446958 3.596941 4.127715 4.772369 4.550808 16 O 4.823839 5.689245 4.910856 5.998929 6.345211 17 H 5.013446 4.641479 2.705809 4.053032 4.873999 18 H 3.732099 4.231363 3.441602 4.603306 4.934053 19 H 1.814380 3.456980 4.218983 4.925919 4.616767 11 12 13 14 15 11 H 0.000000 12 H 2.491419 0.000000 13 H 4.306840 2.464429 0.000000 14 S 4.200918 5.692049 5.987566 0.000000 15 O 4.776126 5.775105 5.456550 1.460997 0.000000 16 O 5.008849 6.848306 7.355893 1.429345 2.604545 17 H 2.454600 4.771130 5.934242 2.790282 3.715484 18 H 3.697450 5.554416 6.015257 2.518512 2.871619 19 H 4.921756 6.009012 5.570983 2.984633 2.197582 16 17 18 19 16 O 0.000000 17 H 3.044618 0.000000 18 H 2.810717 1.792017 0.000000 19 H 3.690735 3.707854 2.111783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0251869 0.6935531 0.5934063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6732480164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -1.680075 8.325583 1.640414 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392296201863E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.30D-06 Max=9.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.30D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002606891 -0.000602135 -0.001918618 2 6 0.000223178 -0.000721926 -0.000531399 3 6 0.000401627 0.000318507 -0.000542669 4 6 -0.001624392 0.000534054 -0.001587089 5 1 -0.000035701 -0.000005995 -0.000014175 6 1 -0.000171662 -0.000072260 -0.000172323 7 6 -0.000442521 -0.000005985 0.000252133 8 6 -0.000240882 0.000148705 0.000244600 9 6 0.000139895 0.000266529 0.000037706 10 6 0.000000020 -0.000231334 0.000069984 11 1 -0.000006608 0.000009256 0.000003631 12 1 0.000001359 0.000003634 0.000021594 13 1 -0.000005042 0.000010904 0.000021164 14 16 0.001743219 -0.001076664 0.001939644 15 8 0.002271052 0.001046980 0.002029320 16 8 0.000122293 0.000390724 0.000152542 17 1 -0.000075778 0.000031123 -0.000113030 18 1 0.000098830 -0.000125864 0.000025976 19 1 0.000208005 0.000081749 0.000081009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606891 RMS 0.000804976 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 = 0.000003602 at pt 43 Maximum DWI gradient std dev = 0.071687993 at pt 42 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 = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 0.26902 # 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 -0.028802 1.756164 0.837459 2 6 0 0.931537 0.809854 0.525528 3 6 0 0.633264 -0.601999 0.658645 4 6 0 -0.605867 -1.033953 1.096489 5 1 0 2.371409 2.264506 -0.227226 6 1 0 0.076157 2.792554 0.534890 7 6 0 2.172976 1.197285 -0.123108 8 6 0 1.610548 -1.552195 0.145880 9 6 0 2.766583 -1.136366 -0.431837 10 6 0 3.057620 0.270531 -0.572823 11 1 0 1.382890 -2.611322 0.257508 12 1 0 3.503641 -1.848389 -0.803946 13 1 0 3.994550 0.555580 -1.045719 14 16 0 -1.924792 -0.171765 -0.574184 15 8 0 -1.386212 1.194896 -0.511474 16 8 0 -3.205569 -0.645073 -0.146419 17 1 0 -0.856045 -2.087412 1.120051 18 1 0 -1.193503 -0.473543 1.817492 19 1 0 -0.814891 1.592039 1.567730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383855 0.000000 3 C 2.455858 1.449143 0.000000 4 C 2.860918 2.467637 1.383379 0.000000 5 H 2.674506 2.180799 3.467386 4.636402 0.000000 6 H 1.084743 2.159366 3.442190 3.927175 2.475447 7 C 2.466346 1.453273 2.493848 3.766671 1.090493 8 C 3.756460 2.486858 1.456326 2.466725 3.909644 9 C 4.218059 2.841076 2.454740 3.704010 3.429862 10 C 3.704323 2.453055 2.855754 4.231953 2.136880 11 H 4.626463 3.461214 2.181795 2.673413 4.998583 12 H 5.307087 3.930583 3.454233 4.600328 4.304702 13 H 4.601644 3.451887 3.942473 5.317848 2.494984 14 S 3.050315 3.214274 2.872040 2.296536 4.951074 15 O 1.994293 2.568188 2.945555 2.856965 3.917216 16 O 4.101927 4.436662 3.922578 2.907662 6.290856 17 H 3.941734 3.455872 2.153459 1.083014 5.583082 18 H 2.699738 2.798584 2.167142 1.085919 4.938257 19 H 1.085435 2.178992 2.781617 2.676115 3.718412 6 7 8 9 10 6 H 0.000000 7 C 2.715602 0.000000 8 C 4.624124 2.819276 0.000000 9 C 4.858947 2.427676 1.357603 0.000000 10 C 4.059156 1.357834 2.435751 1.443586 0.000000 11 H 5.566540 3.908273 1.089055 2.136656 3.435004 12 H 5.922709 3.392690 2.138621 1.090274 2.177654 13 H 4.780814 2.140357 3.397953 2.178861 1.087529 14 S 3.744466 4.343900 3.862992 4.791630 5.002005 15 O 2.405393 3.580315 4.118154 4.763070 4.539368 16 O 4.801166 5.685382 4.909511 5.999119 6.344107 17 H 5.002547 4.637849 2.705466 4.054168 4.872627 18 H 3.731554 4.229749 3.438093 4.602293 4.933488 19 H 1.817130 3.455736 4.217892 4.926400 4.617867 11 12 13 14 15 11 H 0.000000 12 H 2.491252 0.000000 13 H 4.306790 2.465464 0.000000 14 S 4.193317 5.686101 5.982473 0.000000 15 O 4.769335 5.766957 5.444883 1.470293 0.000000 16 O 5.008318 6.847906 7.354728 1.430872 2.613199 17 H 2.455869 4.771348 5.933316 2.771706 3.703579 18 H 3.693434 5.552054 6.014396 2.519120 2.871395 19 H 4.920891 6.009252 5.570914 2.988424 2.192537 16 17 18 19 16 O 0.000000 17 H 3.033900 0.000000 18 H 2.816874 1.790216 0.000000 19 H 3.695717 3.706814 2.114795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383626 0.6959424 0.5946577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9890231861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000210 -0.000079 -0.000123 Rot= 1.000000 0.000030 0.000005 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464100453848E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=5.99D-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 -0.006150387 -0.001630241 -0.004896338 2 6 0.000312473 -0.001527593 -0.001147447 3 6 0.000799385 0.000656156 -0.001174777 4 6 -0.003873916 0.001421798 -0.004103207 5 1 -0.000061434 -0.000016084 0.000022076 6 1 -0.000426637 -0.000162030 -0.000501013 7 6 -0.001007739 -0.000076714 0.000488860 8 6 -0.000509876 0.000375188 0.000566599 9 6 0.000324338 0.000584907 0.000071247 10 6 0.000019373 -0.000510054 0.000224074 11 1 -0.000011855 0.000025270 0.000024870 12 1 -0.000014584 0.000003792 0.000018156 13 1 -0.000012060 0.000031150 0.000040334 14 16 0.004317669 -0.002388571 0.004593975 15 8 0.005675882 0.002448218 0.005263602 16 8 0.000232919 0.000828848 0.000437692 17 1 -0.000134376 0.000070635 -0.000245759 18 1 0.000217933 -0.000199755 0.000138954 19 1 0.000302892 0.000065080 0.000178101 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150387 RMS 0.001966175 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 = 0.000005199 at pt 68 Maximum DWI gradient std dev = 0.038679223 at pt 20 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 = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 0.53804 # 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 -0.046808 1.750660 0.821892 2 6 0 0.931854 0.805741 0.522273 3 6 0 0.635041 -0.600187 0.655345 4 6 0 -0.616974 -1.029387 1.083590 5 1 0 2.369232 2.263834 -0.226295 6 1 0 0.060170 2.786392 0.515574 7 6 0 2.170308 1.196851 -0.121697 8 6 0 1.609366 -1.551028 0.147449 9 6 0 2.767374 -1.134786 -0.431570 10 6 0 3.057614 0.269224 -0.572114 11 1 0 1.382383 -2.610250 0.258403 12 1 0 3.503058 -1.848427 -0.803452 13 1 0 3.994044 0.556754 -1.044372 14 16 0 -1.919786 -0.174394 -0.568985 15 8 0 -1.373112 1.200500 -0.499245 16 8 0 -3.205251 -0.643366 -0.145361 17 1 0 -0.860869 -2.084494 1.110961 18 1 0 -1.187739 -0.478352 1.825456 19 1 0 -0.809657 1.592529 1.578616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392991 0.000000 3 C 2.453393 1.443066 0.000000 4 C 2.849953 2.466097 1.391096 0.000000 5 H 2.683150 2.180011 3.462272 4.634494 0.000000 6 H 1.085365 2.163991 3.437867 3.916802 2.480968 7 C 2.472381 1.449632 2.488008 3.765341 1.090397 8 C 3.754854 2.480701 1.453054 2.470842 3.907718 9 C 4.220970 2.836299 2.452351 3.709532 3.428013 10 C 3.711515 2.450386 2.851559 4.234423 2.138207 11 H 4.623596 3.455661 2.180925 2.679084 4.996549 12 H 5.310058 3.925970 3.451335 4.605042 4.304574 13 H 4.608345 3.448678 3.938331 5.320296 2.494672 14 S 3.024635 3.206767 2.864860 2.271417 4.945510 15 O 1.951194 2.551901 2.933979 2.837165 3.900041 16 O 4.079546 4.434104 3.923116 2.891108 6.287545 17 H 3.931242 3.451647 2.156039 1.083276 5.579406 18 H 2.697658 2.799974 2.169454 1.086175 4.937743 19 H 1.086083 2.183519 2.783448 2.675186 3.716678 6 7 8 9 10 6 H 0.000000 7 C 2.717616 0.000000 8 C 4.620470 2.817434 0.000000 9 C 4.858155 2.426734 1.359964 0.000000 10 C 4.062495 1.360396 2.434853 1.440568 0.000000 11 H 5.562205 3.906317 1.088936 2.138049 3.433296 12 H 5.922402 3.393335 2.139796 1.090326 2.176323 13 H 4.783313 2.141744 3.398510 2.177510 1.087475 14 S 3.723272 4.336963 3.855297 4.786513 4.997130 15 O 2.366264 3.563479 4.109051 4.754131 4.528125 16 O 4.781533 5.681865 4.908169 5.999638 6.343375 17 H 4.992829 4.634081 2.704627 4.055305 4.871062 18 H 3.732509 4.227788 3.433677 4.600868 4.932568 19 H 1.819882 3.453668 4.216855 4.926890 4.618719 11 12 13 14 15 11 H 0.000000 12 H 2.491018 0.000000 13 H 4.306728 2.466577 0.000000 14 S 4.185963 5.680193 5.977788 0.000000 15 O 4.763255 5.758952 5.433041 1.481233 0.000000 16 O 5.007798 6.847383 7.353798 1.432415 2.623321 17 H 2.456716 4.771223 5.932270 2.755360 3.694096 18 H 3.688654 5.549039 6.013171 2.522227 2.873524 19 H 4.920503 6.009487 5.570318 2.994427 2.188304 16 17 18 19 16 O 0.000000 17 H 3.025115 0.000000 18 H 2.825190 1.788026 0.000000 19 H 3.702728 3.706996 2.119534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507032 0.6981606 0.5957854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2772273926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000143 -0.000070 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609931077662E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011118346 -0.003104909 -0.009022279 2 6 0.000574365 -0.002604843 -0.002015530 3 6 0.001423094 0.001077183 -0.002071888 4 6 -0.006839548 0.002688947 -0.007298995 5 1 -0.000104203 -0.000032800 0.000043019 6 1 -0.000732663 -0.000278191 -0.000867594 7 6 -0.001683966 -0.000180963 0.000969480 8 6 -0.000859638 0.000705961 0.001033652 9 6 0.000598262 0.001037163 0.000078087 10 6 0.000063271 -0.000959292 0.000378523 11 1 -0.000024919 0.000048960 0.000038460 12 1 -0.000034356 0.000000677 0.000017773 13 1 -0.000024723 0.000056256 0.000055861 14 16 0.007481081 -0.004534077 0.007915792 15 8 0.010429695 0.004920013 0.009572105 16 8 0.000223242 0.001244782 0.000839294 17 1 -0.000220433 0.000135274 -0.000412636 18 1 0.000384654 -0.000323894 0.000332849 19 1 0.000465130 0.000103755 0.000414027 ------------------------------------------------------------------- Cartesian Forces: Max 0.011118346 RMS 0.003548444 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 = 0.000005489 at pt 68 Maximum DWI gradient std dev = 0.016253599 at pt 11 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 0.80712 # 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 -0.065267 1.745312 0.806425 2 6 0 0.932708 0.801474 0.518961 3 6 0 0.637324 -0.598409 0.651935 4 6 0 -0.628204 -1.024824 1.071290 5 1 0 2.367236 2.263156 -0.225446 6 1 0 0.045893 2.780875 0.498441 7 6 0 2.167657 1.196483 -0.120046 8 6 0 1.608063 -1.549840 0.149144 9 6 0 2.768334 -1.133082 -0.431441 10 6 0 3.057715 0.267636 -0.571483 11 1 0 1.381865 -2.609216 0.259094 12 1 0 3.502346 -1.848541 -0.803235 13 1 0 3.993459 0.557883 -1.043377 14 16 0 -1.915145 -0.177318 -0.564109 15 8 0 -1.359865 1.207017 -0.487154 16 8 0 -3.205124 -0.641950 -0.144270 17 1 0 -0.865013 -2.081756 1.103073 18 1 0 -1.180941 -0.483750 1.834259 19 1 0 -0.803113 1.594026 1.589919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403361 0.000000 3 C 2.451638 1.436873 0.000000 4 C 2.839139 2.465133 1.399731 0.000000 5 H 2.692580 2.179111 3.457014 4.633033 0.000000 6 H 1.086094 2.169076 3.434081 3.907161 2.486098 7 C 2.479014 1.445497 2.481837 3.764349 1.090289 8 C 3.753675 2.474175 1.449260 2.475254 3.905841 9 C 4.224542 2.831129 2.449650 3.715695 3.426039 10 C 3.719566 2.447387 2.846943 4.237353 2.139766 11 H 4.621221 3.449939 2.179911 2.685207 4.994571 12 H 5.313628 3.920946 3.448000 4.610184 4.304458 13 H 4.615735 3.445059 3.933795 5.323208 2.494307 14 S 2.999487 3.200210 2.858526 2.247001 4.940586 15 O 1.907641 2.536262 2.923328 2.818722 3.882680 16 O 4.057283 4.432269 3.924314 2.874839 6.284698 17 H 3.920975 3.447608 2.158903 1.083602 5.575899 18 H 2.696274 2.801664 2.171894 1.086463 4.937351 19 H 1.086815 2.188188 2.785936 2.675433 3.714081 6 7 8 9 10 6 H 0.000000 7 C 2.719322 0.000000 8 C 4.617085 2.815653 0.000000 9 C 4.857512 2.425830 1.362716 0.000000 10 C 4.065979 1.363362 2.433930 1.437138 0.000000 11 H 5.558344 3.904429 1.088822 2.139651 3.431416 12 H 5.922240 3.394159 2.141158 1.090361 2.174767 13 H 4.785622 2.143339 3.399224 2.175951 1.087448 14 S 3.704806 4.330565 3.847796 4.781847 4.992732 15 O 2.329073 3.546589 4.100455 4.745650 4.517141 16 O 4.764233 5.678662 4.906845 6.000490 6.342950 17 H 4.984025 4.630331 2.703520 4.056591 4.869454 18 H 3.734609 4.225589 3.428513 4.599109 4.931367 19 H 1.822291 3.450724 4.215862 4.927296 4.619195 11 12 13 14 15 11 H 0.000000 12 H 2.490705 0.000000 13 H 4.306666 2.467739 0.000000 14 S 4.178763 5.674449 5.973426 0.000000 15 O 4.757899 5.751299 5.421148 1.493533 0.000000 16 O 5.007326 6.846916 7.353067 1.433943 2.634621 17 H 2.457433 4.770978 5.931248 2.740283 3.686425 18 H 3.683304 5.545468 6.011673 2.526879 2.877440 19 H 4.920616 6.009611 5.569106 3.002350 2.184943 16 17 18 19 16 O 0.000000 17 H 3.017453 0.000000 18 H 2.834946 1.785515 0.000000 19 H 3.711691 3.708398 2.125937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0622531 0.7002301 0.5967980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5415660676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851068771033E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.30D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017333129 -0.004868995 -0.014049075 2 6 0.001047545 -0.003863451 -0.003119015 3 6 0.002305937 0.001474005 -0.003215398 4 6 -0.010438289 0.004205571 -0.010944341 5 1 -0.000151664 -0.000052845 0.000061785 6 1 -0.001037805 -0.000401797 -0.001223050 7 6 -0.002483489 -0.000268615 0.001642825 8 6 -0.001318130 0.001099011 0.001646099 9 6 0.001002782 0.001630781 0.000051505 10 6 0.000151797 -0.001609129 0.000548793 11 1 -0.000039991 0.000075160 0.000045978 12 1 -0.000061997 -0.000006154 0.000010305 13 1 -0.000044149 0.000086482 0.000062634 14 16 0.010976017 -0.007565658 0.011643506 15 8 0.016315452 0.008538685 0.014762399 16 8 0.000092913 0.001624068 0.001348326 17 1 -0.000305399 0.000202463 -0.000581282 18 1 0.000614231 -0.000493298 0.000600634 19 1 0.000707368 0.000193716 0.000707373 ------------------------------------------------------------------- Cartesian Forces: Max 0.017333129 RMS 0.005481646 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 = 0.000003984 at pt 69 Maximum DWI gradient std dev = 0.008387696 at pt 15 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.07623 # 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 -0.084032 1.740038 0.791009 2 6 0 0.933896 0.797288 0.515565 3 6 0 0.639875 -0.596837 0.648430 4 6 0 -0.639424 -1.020304 1.059510 5 1 0 2.365374 2.262495 -0.224694 6 1 0 0.033007 2.775878 0.483170 7 6 0 2.165036 1.196193 -0.118211 8 6 0 1.606670 -1.548660 0.150934 9 6 0 2.769436 -1.131301 -0.431398 10 6 0 3.057896 0.265847 -0.570895 11 1 0 1.381372 -2.608255 0.259606 12 1 0 3.501543 -1.848714 -0.803205 13 1 0 3.992809 0.558994 -1.042665 14 16 0 -1.910763 -0.180495 -0.559467 15 8 0 -1.346523 1.214300 -0.475144 16 8 0 -3.205145 -0.640725 -0.143152 17 1 0 -0.868773 -2.079176 1.095882 18 1 0 -1.173465 -0.489564 1.843341 19 1 0 -0.795532 1.596386 1.601020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414504 0.000000 3 C 2.450582 1.430973 0.000000 4 C 2.828434 2.464721 1.408871 0.000000 5 H 2.702629 2.178060 3.451879 4.631929 0.000000 6 H 1.086935 2.174274 3.430861 3.898119 2.490897 7 C 2.486112 1.441008 2.475643 3.763626 1.090172 8 C 3.752826 2.467601 1.445048 2.479841 3.904054 9 C 4.228610 2.825845 2.446775 3.722292 3.424010 10 C 3.728234 2.444218 2.842147 4.240587 2.141506 11 H 4.619247 3.444339 2.178716 2.691663 4.992696 12 H 5.317613 3.915776 3.444356 4.615581 4.304370 13 H 4.623619 3.441193 3.929111 5.326434 2.493899 14 S 2.974757 3.194344 2.852738 2.223211 4.936155 15 O 1.863713 2.521053 2.913488 2.801536 3.865180 16 O 4.035100 4.430964 3.925902 2.858916 6.282199 17 H 3.910903 3.443897 2.161842 1.084036 5.572588 18 H 2.695440 2.803560 2.174287 1.086865 4.937002 19 H 1.087652 2.192645 2.788915 2.676690 3.710561 6 7 8 9 10 6 H 0.000000 7 C 2.720774 0.000000 8 C 4.613938 2.813971 0.000000 9 C 4.857008 2.424998 1.365769 0.000000 10 C 4.069553 1.366626 2.433008 1.433419 0.000000 11 H 5.554904 3.902653 1.088719 2.141402 3.429421 12 H 5.922192 3.395133 2.142653 1.090369 2.173053 13 H 4.787774 2.145085 3.400080 2.174255 1.087458 14 S 3.688560 4.324595 3.840427 4.777520 4.988679 15 O 2.293468 3.529699 4.092343 4.737602 4.506399 16 O 4.748798 5.675714 4.905548 6.001614 6.342753 17 H 4.975960 4.626668 2.702256 4.058031 4.867854 18 H 3.737480 4.223157 3.422729 4.597035 4.929868 19 H 1.824080 3.446864 4.214812 4.927473 4.619140 11 12 13 14 15 11 H 0.000000 12 H 2.490301 0.000000 13 H 4.306621 2.468956 0.000000 14 S 4.171696 5.668812 5.969295 0.000000 15 O 4.753229 5.743990 5.409248 1.506961 0.000000 16 O 5.006947 6.846501 7.352482 1.435463 2.646849 17 H 2.458135 4.770671 5.930286 2.725970 3.680129 18 H 3.677534 5.541408 6.009900 2.532315 2.882443 19 H 4.921108 6.009482 5.567177 3.011437 2.181751 16 17 18 19 16 O 0.000000 17 H 3.010479 0.000000 18 H 2.845475 1.782806 0.000000 19 H 3.721967 3.710833 2.133715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731146 0.7021874 0.5977134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7885648078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120077354311E-01 A.U. after 17 cycles NFock= 16 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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024018570 -0.006770551 -0.019432585 2 6 0.001574600 -0.004979199 -0.004374511 3 6 0.003209893 0.001648908 -0.004485572 4 6 -0.014169786 0.005763064 -0.014599313 5 1 -0.000197505 -0.000071367 0.000076878 6 1 -0.001309410 -0.000513866 -0.001525246 7 6 -0.003297254 -0.000304734 0.002423373 8 6 -0.001822491 0.001478847 0.002328096 9 6 0.001489948 0.002268481 0.000013942 10 6 0.000268971 -0.002354852 0.000737000 11 1 -0.000051407 0.000097277 0.000047257 12 1 -0.000093487 -0.000016396 -0.000001960 13 1 -0.000068756 0.000119504 0.000061314 14 16 0.014518283 -0.011142373 0.015440349 15 8 0.022609482 0.012876850 0.020290919 16 8 -0.000102074 0.001990723 0.001909738 17 1 -0.000396672 0.000267381 -0.000757386 18 1 0.000866068 -0.000681995 0.000866948 19 1 0.000990166 0.000324300 0.000980759 ------------------------------------------------------------------- Cartesian Forces: Max 0.024018570 RMS 0.007547785 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 = 0.000001672 at pt 25 Maximum DWI gradient std dev = 0.005519085 at pt 12 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.34535 # 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 -0.102960 1.734717 0.775559 2 6 0 0.935176 0.793404 0.512065 3 6 0 0.642433 -0.595610 0.644850 4 6 0 -0.650515 -1.015828 1.048112 5 1 0 2.363610 2.261873 -0.224016 6 1 0 0.021173 2.771249 0.469381 7 6 0 2.162472 1.195980 -0.116249 8 6 0 1.605238 -1.547520 0.152784 9 6 0 2.770638 -1.129501 -0.431394 10 6 0 3.058124 0.263948 -0.570312 11 1 0 1.380940 -2.607388 0.259986 12 1 0 3.500677 -1.848937 -0.803292 13 1 0 3.992102 0.560113 -1.042157 14 16 0 -1.906520 -0.183880 -0.554959 15 8 0 -1.333123 1.222190 -0.463139 16 8 0 -3.205257 -0.639592 -0.142007 17 1 0 -0.872446 -2.076703 1.088900 18 1 0 -1.165676 -0.495604 1.852164 19 1 0 -0.787234 1.599433 1.611376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425912 0.000000 3 C 2.450126 1.425725 0.000000 4 C 2.817729 2.464769 1.418068 0.000000 5 H 2.713118 2.176841 3.447112 4.631045 0.000000 6 H 1.087912 2.179241 3.428190 3.889479 2.495450 7 C 2.493540 1.436350 2.469734 3.763075 1.090045 8 C 3.752181 2.461299 1.440575 2.484498 3.902381 9 C 4.232971 2.820744 2.443890 3.729094 3.422001 10 C 3.737243 2.441060 2.837432 4.243952 2.143356 11 H 4.617537 3.439134 2.177330 2.698335 4.990952 12 H 5.321799 3.910745 3.440567 4.621056 4.304328 13 H 4.631772 3.437270 3.924534 5.329794 2.493457 14 S 2.950275 3.188865 2.847143 2.199892 4.932062 15 O 1.819439 2.506005 2.904283 2.785419 3.847591 16 O 4.012918 4.429952 3.927568 2.843350 6.279928 17 H 3.900924 3.440603 2.164642 1.084607 5.569474 18 H 2.694954 2.805528 2.176434 1.087440 4.936604 19 H 1.088633 2.196557 2.792191 2.678722 3.706117 6 7 8 9 10 6 H 0.000000 7 C 2.722058 0.000000 8 C 4.610993 2.812415 0.000000 9 C 4.856624 2.424261 1.368999 0.000000 10 C 4.073155 1.370054 2.432110 1.429561 0.000000 11 H 5.551806 3.901020 1.088634 2.143226 3.427377 12 H 5.922226 3.396224 2.144206 1.090346 2.171270 13 H 4.789796 2.146899 3.401046 2.172510 1.087504 14 S 3.673970 4.318933 3.833127 4.773392 4.984825 15 O 2.259047 3.512863 4.084682 4.729938 4.495861 16 O 4.734710 5.672963 4.904294 6.002922 6.342694 17 H 4.968399 4.623155 2.700975 4.059623 4.866313 18 H 3.740726 4.220507 3.416488 4.594674 4.928062 19 H 1.825055 3.442126 4.213636 4.927316 4.618448 11 12 13 14 15 11 H 0.000000 12 H 2.489798 0.000000 13 H 4.306601 2.470239 0.000000 14 S 4.164723 5.663203 5.965285 0.000000 15 O 4.749181 5.736998 5.397372 1.521265 0.000000 16 O 5.006697 6.846120 7.351975 1.436983 2.659745 17 H 2.458957 4.770373 5.929420 2.711893 3.674744 18 H 3.671500 5.536949 6.007854 2.537768 2.887817 19 H 4.921847 6.008998 5.564483 3.020929 2.178054 16 17 18 19 16 O 0.000000 17 H 3.003736 0.000000 18 H 2.856105 1.780008 0.000000 19 H 3.732883 3.714057 2.142517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0834516 0.7040765 0.5985556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0261484619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165767312829E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030098230 -0.008645026 -0.024459400 2 6 0.001881283 -0.005610426 -0.005630581 3 6 0.003787088 0.001467705 -0.005700326 4 6 -0.017393484 0.007144389 -0.017821220 5 1 -0.000235232 -0.000083622 0.000088915 6 1 -0.001519327 -0.000602379 -0.001742592 7 6 -0.003973593 -0.000280829 0.003172046 8 6 -0.002258140 0.001758233 0.002957269 9 6 0.001961418 0.002804879 0.000006616 10 6 0.000381445 -0.003016644 0.000947660 11 1 -0.000053809 0.000109651 0.000044913 12 1 -0.000122710 -0.000028720 -0.000014373 13 1 -0.000095180 0.000151911 0.000055939 14 16 0.017841352 -0.014702499 0.018962704 15 8 0.028336891 0.017206106 0.025434405 16 8 -0.000276333 0.002384961 0.002449345 17 1 -0.000501249 0.000326342 -0.000945578 18 1 0.001082018 -0.000851792 0.001049194 19 1 0.001255791 0.000467758 0.001145064 ------------------------------------------------------------------- Cartesian Forces: Max 0.030098230 RMS 0.009454854 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 = 0.000004925 at pt 27 Maximum DWI gradient std dev = 0.004460479 at pt 25 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.61448 # 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 -0.121920 1.729243 0.760003 2 6 0 0.936328 0.789972 0.508442 3 6 0 0.644767 -0.594798 0.641200 4 6 0 -0.661395 -1.011384 1.036938 5 1 0 2.361918 2.261302 -0.223373 6 1 0 0.010123 2.766864 0.456742 7 6 0 2.159994 1.195837 -0.114209 8 6 0 1.603819 -1.546447 0.154659 9 6 0 2.771896 -1.127738 -0.431381 10 6 0 3.058374 0.262029 -0.569697 11 1 0 1.380602 -2.606631 0.260284 12 1 0 3.499773 -1.849203 -0.803435 13 1 0 3.991344 0.561259 -1.041776 14 16 0 -1.902299 -0.187436 -0.550483 15 8 0 -1.319717 1.230542 -0.451077 16 8 0 -3.205405 -0.638461 -0.140832 17 1 0 -0.876285 -2.074273 1.081735 18 1 0 -1.157893 -0.501708 1.860293 19 1 0 -0.778543 1.602980 1.620555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437151 0.000000 3 C 2.450121 1.421345 0.000000 4 C 2.806914 2.465139 1.426959 0.000000 5 H 2.723887 2.175470 3.442877 4.630257 0.000000 6 H 1.089063 2.183720 3.426014 3.881072 2.499818 7 C 2.501179 1.431705 2.464331 3.762606 1.089911 8 C 3.751634 2.455516 1.436015 2.489158 3.900842 9 C 4.237441 2.816058 2.441133 3.735905 3.420079 10 C 3.746343 2.438070 2.833006 4.247298 2.145246 11 H 4.615961 3.434512 2.175781 2.705136 4.989356 12 H 5.325999 3.906086 3.436795 4.626471 4.304350 13 H 4.639992 3.433454 3.920262 5.333127 2.492982 14 S 2.925882 3.183466 2.841408 2.176842 4.928170 15 O 1.774862 2.490887 2.895537 2.770164 3.829980 16 O 3.990665 4.428987 3.929033 2.828109 6.277780 17 H 3.890927 3.437751 2.167145 1.085319 5.566549 18 H 2.694629 2.807437 2.178172 1.088206 4.936087 19 H 1.089792 2.199673 2.795563 2.681274 3.700804 6 7 8 9 10 6 H 0.000000 7 C 2.723244 0.000000 8 C 4.608229 2.811003 0.000000 9 C 4.856344 2.423638 1.372284 0.000000 10 C 4.076716 1.373518 2.431256 1.425711 0.000000 11 H 5.548987 3.899546 1.088565 2.145046 3.425347 12 H 5.922312 3.397396 2.145750 1.090294 2.169508 13 H 4.791698 2.148700 3.402080 2.170794 1.087580 14 S 3.660566 4.313468 3.825834 4.769324 4.981031 15 O 2.225510 3.496151 4.077456 4.722623 4.485507 16 O 4.721541 5.670349 4.903100 6.004326 6.342691 17 H 4.961143 4.619836 2.699813 4.061364 4.864882 18 H 3.744033 4.217664 3.409944 4.592050 4.925957 19 H 1.825124 3.436593 4.212290 4.926751 4.617064 11 12 13 14 15 11 H 0.000000 12 H 2.489193 0.000000 13 H 4.306606 2.471593 0.000000 14 S 4.157799 5.657547 5.961287 0.000000 15 O 4.745699 5.730311 5.385557 1.536212 0.000000 16 O 5.006600 6.845754 7.351477 1.438514 2.673059 17 H 2.460026 4.770158 5.928671 2.697591 3.669870 18 H 3.665336 5.532182 6.005542 2.542587 2.892976 19 H 4.922709 6.008100 5.561025 3.030152 2.173301 16 17 18 19 16 O 0.000000 17 H 2.996836 0.000000 18 H 2.866271 1.777193 0.000000 19 H 3.743821 3.717804 2.151998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934411 0.7059389 0.5993488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2617777155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000022 -0.000040 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220519577190E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034662793 -0.010306681 -0.028496602 2 6 0.001767931 -0.005627186 -0.006747929 3 6 0.003813943 0.000958103 -0.006719637 4 6 -0.019664016 0.008195821 -0.020329573 5 1 -0.000260571 -0.000087318 0.000100321 6 1 -0.001647942 -0.000660021 -0.001860544 7 6 -0.004406286 -0.000209537 0.003766979 8 6 -0.002531334 0.001878670 0.003429293 9 6 0.002325911 0.003130728 0.000064401 10 6 0.000459306 -0.003445209 0.001182439 11 1 -0.000044653 0.000109722 0.000043137 12 1 -0.000144305 -0.000041034 -0.000022154 13 1 -0.000119478 0.000180453 0.000051790 14 16 0.020760219 -0.017752017 0.021975467 15 8 0.032655804 0.020839072 0.029542286 16 8 -0.000350759 0.002840127 0.002905866 17 1 -0.000618854 0.000376068 -0.001140519 18 1 0.001217125 -0.000973156 0.001100801 19 1 0.001450753 0.000593395 0.001154179 ------------------------------------------------------------------- Cartesian Forces: Max 0.034662793 RMS 0.010960091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006870 at pt 28 Maximum DWI gradient std dev = 0.003720938 at pt 25 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.88362 # 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 -0.140785 1.723564 0.744312 2 6 0 0.937182 0.787047 0.504668 3 6 0 0.646716 -0.594408 0.637464 4 6 0 -0.672040 -1.006955 1.025835 5 1 0 2.360284 2.260792 -0.222721 6 1 0 -0.000297 2.762660 0.445019 7 6 0 2.157616 1.195754 -0.112125 8 6 0 1.602452 -1.545466 0.156534 9 6 0 2.773177 -1.126052 -0.431320 10 6 0 3.058626 0.260161 -0.569018 11 1 0 1.380390 -2.605995 0.260552 12 1 0 3.498857 -1.849504 -0.803587 13 1 0 3.990538 0.562446 -1.041451 14 16 0 -1.897995 -0.191145 -0.545943 15 8 0 -1.306375 1.239238 -0.438935 16 8 0 -3.205538 -0.637255 -0.139623 17 1 0 -0.880482 -2.071832 1.074107 18 1 0 -1.150356 -0.507770 1.867429 19 1 0 -0.769739 1.606861 1.628274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447931 0.000000 3 C 2.450422 1.417894 0.000000 4 C 2.795929 2.465695 1.435320 0.000000 5 H 2.734796 2.173991 3.439244 4.629476 0.000000 6 H 1.090428 2.187572 3.424262 3.872800 2.504015 7 C 2.508926 1.427212 2.459549 3.762158 1.089775 8 C 3.751122 2.450388 1.431515 2.493791 3.899454 9 C 4.241885 2.811921 2.438602 3.742593 3.418290 10 C 3.755344 2.435351 2.828992 4.250530 2.147121 11 H 4.614441 3.430562 2.174125 2.712020 4.987921 12 H 5.330084 3.901937 3.433162 4.631744 4.304450 13 H 4.648115 3.429856 3.916403 5.336321 2.492474 14 S 2.901492 3.177872 2.835248 2.153834 4.924369 15 O 1.730100 2.475563 2.887120 2.755598 3.812441 16 O 3.968314 4.427852 3.930084 2.813109 6.275663 17 H 3.880843 3.435310 2.169280 1.086159 5.563808 18 H 2.694342 2.809179 2.179401 1.089152 4.935409 19 H 1.091142 2.201855 2.798863 2.684122 3.694706 6 7 8 9 10 6 H 0.000000 7 C 2.724370 0.000000 8 C 4.605647 2.809747 0.000000 9 C 4.856152 2.423136 1.375528 0.000000 10 C 4.080170 1.376919 2.430465 1.421981 0.000000 11 H 5.546420 3.898239 1.088509 2.146805 3.423377 12 H 5.922429 3.398625 2.147236 1.090219 2.167837 13 H 4.793465 2.150426 3.403148 2.169160 1.087672 14 S 3.648044 4.308094 3.818480 4.765190 4.977178 15 O 2.192722 3.479646 4.070681 4.715655 4.475349 16 O 4.709012 5.667812 4.901971 6.005750 6.342672 17 H 4.954068 4.616742 2.698882 4.063254 4.863602 18 H 3.747212 4.214654 3.403223 4.589186 4.923568 19 H 1.824281 3.430365 4.210757 4.925748 4.614983 11 12 13 14 15 11 H 0.000000 12 H 2.488488 0.000000 13 H 4.306635 2.473021 0.000000 14 S 4.150872 5.651774 5.957201 0.000000 15 O 4.742763 5.723947 5.373859 1.551600 0.000000 16 O 5.006676 6.845386 7.350924 1.440062 2.686565 17 H 2.461451 4.770092 5.928056 2.682700 3.665225 18 H 3.659135 5.527184 6.002978 2.546288 2.897533 19 H 4.923603 6.006773 5.556840 3.038586 2.167136 16 17 18 19 16 O 0.000000 17 H 2.989488 0.000000 18 H 2.875551 1.774396 0.000000 19 H 3.754281 3.721847 2.161881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032373 0.7078086 0.6001132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5013083659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281649861398E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.57D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037204293 -0.011551905 -0.031113745 2 6 0.001206620 -0.005137242 -0.007649554 3 6 0.003280396 0.000270414 -0.007494717 4 6 -0.020855119 0.008847482 -0.022037029 5 1 -0.000272227 -0.000082939 0.000113867 6 1 -0.001684952 -0.000681511 -0.001879441 7 6 -0.004573163 -0.000112243 0.004146838 8 6 -0.002611203 0.001827879 0.003695775 9 6 0.002536404 0.003213408 0.000201620 10 6 0.000487843 -0.003580852 0.001438138 11 1 -0.000024599 0.000098173 0.000045735 12 1 -0.000155017 -0.000051168 -0.000022032 13 1 -0.000138527 0.000202830 0.000053224 14 16 0.023176750 -0.020029644 0.024367704 15 8 0.035053472 0.023341541 0.032171060 16 8 -0.000280874 0.003368049 0.003250292 17 1 -0.000741513 0.000412899 -0.001328170 18 1 0.001254455 -0.001035063 0.001022539 19 1 0.001545548 0.000679892 0.001017895 ------------------------------------------------------------------- Cartesian Forces: Max 0.037204293 RMS 0.011929264 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 = 0.000007619 at pt 19 Maximum DWI gradient std dev = 0.003119150 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.15276 # 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 -0.159426 1.717684 0.728513 2 6 0 0.937615 0.784615 0.500697 3 6 0 0.648178 -0.594403 0.633593 4 6 0 -0.682480 -1.002523 1.014640 5 1 0 2.358697 2.260350 -0.222008 6 1 0 -0.010139 2.758629 0.434063 7 6 0 2.155337 1.195727 -0.110014 8 6 0 1.601159 -1.544598 0.158395 9 6 0 2.774457 -1.124469 -0.431174 10 6 0 3.058866 0.258393 -0.568242 11 1 0 1.380329 -2.605487 0.260843 12 1 0 3.497956 -1.849835 -0.803699 13 1 0 3.989688 0.563686 -1.041114 14 16 0 -1.893508 -0.195014 -0.541248 15 8 0 -1.293204 1.248188 -0.426737 16 8 0 -3.205609 -0.635899 -0.138368 17 1 0 -0.885181 -2.069346 1.065806 18 1 0 -1.143239 -0.513741 1.873387 19 1 0 -0.761046 1.610944 1.634391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458087 0.000000 3 C 2.450914 1.415318 0.000000 4 C 2.784777 2.466315 1.443056 0.000000 5 H 2.745709 2.172457 3.436210 4.628650 0.000000 6 H 1.092041 2.190756 3.422866 3.864631 2.508006 7 C 2.516683 1.422964 2.455411 3.761696 1.089642 8 C 3.750623 2.445954 1.427185 2.498401 3.898230 9 C 4.246219 2.808376 2.436342 3.749089 3.416666 10 C 3.764107 2.432949 2.825435 4.253598 2.148940 11 H 4.612957 3.427290 2.172429 2.718986 4.986654 12 H 5.333977 3.898349 3.429746 4.636846 4.304636 13 H 4.656011 3.426534 3.912991 5.339316 2.491934 14 S 2.877107 3.171841 2.828414 2.130598 4.920566 15 O 1.685373 2.459997 2.878959 2.741578 3.795098 16 O 3.945893 4.426349 3.930562 2.798217 6.273496 17 H 3.870669 3.433224 2.171049 1.087114 5.561247 18 H 2.694045 2.810686 2.180085 1.090253 4.934553 19 H 1.092683 2.203074 2.801975 2.687094 3.687919 6 7 8 9 10 6 H 0.000000 7 C 2.725430 0.000000 8 C 4.603263 2.808654 0.000000 9 C 4.856034 2.422760 1.378670 0.000000 10 C 4.083452 1.380193 2.429750 1.418444 0.000000 11 H 5.544109 3.897102 1.088461 2.148464 3.421502 12 H 5.922561 3.399894 2.148636 1.090129 2.166302 13 H 4.795053 2.152038 3.404226 2.167644 1.087769 14 S 3.636250 4.302705 3.810980 4.760872 4.973159 15 O 2.160709 3.463452 4.064402 4.709075 4.465448 16 O 4.696970 5.665280 4.900900 6.007132 6.342570 17 H 4.947134 4.613892 2.698266 4.065304 4.862508 18 H 3.750196 4.211503 3.396407 4.586102 4.920917 19 H 1.822589 3.423542 4.209040 4.924310 4.612235 11 12 13 14 15 11 H 0.000000 12 H 2.487691 0.000000 13 H 4.306682 2.474520 0.000000 14 S 4.143879 5.645813 5.952939 0.000000 15 O 4.740396 5.717960 5.362364 1.567262 0.000000 16 O 5.006942 6.845005 7.350256 1.441632 2.700043 17 H 2.463320 4.770233 5.927589 2.666920 3.660628 18 H 3.652957 5.522013 6.000175 2.548519 2.901285 19 H 4.924471 6.005030 5.551986 3.045876 2.159406 16 17 18 19 16 O 0.000000 17 H 2.981475 0.000000 18 H 2.883652 1.771634 0.000000 19 H 3.763890 3.726021 2.171975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129653 0.7097136 0.6008648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7489378320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346019946177E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.41D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037544977 -0.012177681 -0.032053381 2 6 0.000305264 -0.004359129 -0.008314657 3 6 0.002318728 -0.000425860 -0.008046274 4 6 -0.021061115 0.009088836 -0.022974142 5 1 -0.000271070 -0.000072554 0.000131724 6 1 -0.001627910 -0.000662524 -0.001807681 7 6 -0.004512621 -0.000009506 0.004304455 8 6 -0.002520290 0.001628817 0.003757200 9 6 0.002587664 0.003079809 0.000415135 10 6 0.000466020 -0.003440534 0.001707987 11 1 0.000003507 0.000077703 0.000055240 12 1 -0.000153702 -0.000057319 -0.000012247 13 1 -0.000150389 0.000217768 0.000062936 14 16 0.025042584 -0.021484934 0.026095476 15 8 0.035297269 0.024525624 0.033059748 16 8 -0.000058944 0.003961211 0.003483376 17 1 -0.000856759 0.000433468 -0.001491878 18 1 0.001200434 -0.001041815 0.000844433 19 1 0.001536309 0.000718622 0.000782549 ------------------------------------------------------------------- Cartesian Forces: Max 0.037544977 RMS 0.012315674 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 = 0.000007761 at pt 19 Maximum DWI gradient std dev = 0.002779144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.42190 # 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 -0.177690 1.711674 0.712694 2 6 0 0.937541 0.782614 0.496457 3 6 0 0.649081 -0.594730 0.629498 4 6 0 -0.692803 -0.998068 1.003162 5 1 0 2.357147 2.259978 -0.221173 6 1 0 -0.019375 2.754809 0.423786 7 6 0 2.153137 1.195748 -0.107878 8 6 0 1.599946 -1.543858 0.160238 9 6 0 2.775726 -1.122999 -0.430906 10 6 0 3.059082 0.256755 -0.567330 11 1 0 1.380447 -2.605120 0.261214 12 1 0 3.497096 -1.850184 -0.803721 13 1 0 3.988797 0.564992 -1.040693 14 16 0 -1.888728 -0.199081 -0.536296 15 8 0 -1.280352 1.257325 -0.414551 16 8 0 -3.205571 -0.634314 -0.137045 17 1 0 -0.890507 -2.066794 1.056639 18 1 0 -1.136656 -0.519627 1.878059 19 1 0 -0.752621 1.615134 1.638887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467532 0.000000 3 C 2.451524 1.413502 0.000000 4 C 2.773520 2.466901 1.450158 0.000000 5 H 2.756473 2.170916 3.433728 4.627748 0.000000 6 H 1.093921 2.193291 3.421778 3.856588 2.511710 7 C 2.524336 1.419004 2.451881 3.761198 1.089514 8 C 3.750157 2.442191 1.423092 2.503019 3.897177 9 C 4.250394 2.805403 2.434367 3.755377 3.415220 10 C 3.772524 2.430865 2.822327 4.256486 2.150683 11 H 4.611543 3.424652 2.170759 2.726071 4.985560 12 H 5.337640 3.895306 3.426584 4.641787 4.304913 13 H 4.663567 3.423500 3.910013 5.342086 2.491359 14 S 2.852824 3.165138 2.820653 2.106786 4.916678 15 O 1.641030 2.444246 2.871038 2.727989 3.778109 16 O 3.923491 4.424296 3.930330 2.783234 6.271191 17 H 3.860469 3.431427 2.172498 1.088173 5.558868 18 H 2.693770 2.811930 2.180229 1.091493 4.933522 19 H 1.094395 2.203380 2.804841 2.690083 3.680530 6 7 8 9 10 6 H 0.000000 7 C 2.726380 0.000000 8 C 4.601108 2.807729 0.000000 9 C 4.855974 2.422509 1.381678 0.000000 10 C 4.086500 1.383307 2.429124 1.415141 0.000000 11 H 5.542090 3.896135 1.088417 2.150004 3.419741 12 H 5.922694 3.401194 2.149938 1.090030 2.164932 13 H 4.796399 2.153519 3.405304 2.166263 1.087866 14 S 3.625148 4.297180 3.803213 4.756244 4.968860 15 O 2.129632 3.447708 4.058710 4.702975 4.455914 16 O 4.685353 5.662661 4.899862 6.008418 6.342321 17 H 4.940367 4.611295 2.698027 4.067530 4.861626 18 H 3.753020 4.208229 3.389535 4.582806 4.918019 19 H 1.820159 3.416212 4.207161 4.922463 4.608868 11 12 13 14 15 11 H 0.000000 12 H 2.486810 0.000000 13 H 4.306746 2.476086 0.000000 14 S 4.136731 5.639571 5.948405 0.000000 15 O 4.738669 5.712449 5.351197 1.583054 0.000000 16 O 5.007419 6.844600 7.349412 1.443228 2.713259 17 H 2.465710 4.770631 5.927285 2.649951 3.655974 18 H 3.646816 5.516701 5.997148 2.549014 2.904182 19 H 4.925291 6.002904 5.546530 3.051808 2.150148 16 17 18 19 16 O 0.000000 17 H 2.972609 0.000000 18 H 2.890365 1.768911 0.000000 19 H 3.772388 3.730230 2.182175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227274 0.7116805 0.6016169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0075364059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410400351897E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.72D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035681006 -0.012002973 -0.031161791 2 6 -0.000770993 -0.003504386 -0.008748272 3 6 0.001102145 -0.001006395 -0.008422593 4 6 -0.020451728 0.008935731 -0.023204719 5 1 -0.000258820 -0.000058528 0.000155331 6 1 -0.001480201 -0.000600629 -0.001656250 7 6 -0.004282434 0.000081891 0.004259332 8 6 -0.002305310 0.001320461 0.003637594 9 6 0.002496456 0.002782507 0.000693898 10 6 0.000399951 -0.003079106 0.001983588 11 1 0.000035877 0.000051614 0.000072967 12 1 -0.000140417 -0.000058247 0.000008213 13 1 -0.000154003 0.000224645 0.000082361 14 16 0.026319977 -0.022183094 0.027121797 15 8 0.033313432 0.024355190 0.032059433 16 8 0.000298161 0.004601707 0.003623868 17 1 -0.000951159 0.000434529 -0.001616502 18 1 0.001073496 -0.001005474 0.000604992 19 1 0.001436575 0.000710556 0.000506754 ------------------------------------------------------------------- Cartesian Forces: Max 0.035681006 RMS 0.012119564 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= -0.0011213508 Current lowest Hessian eigenvalue = 0.0002111854 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007724 at pt 29 Maximum DWI gradient std dev = 0.002567446 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.69103 # 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 -0.195362 1.705675 0.697020 2 6 0 0.936885 0.780958 0.491838 3 6 0 0.649354 -0.595341 0.625037 4 6 0 -0.703151 -0.993562 0.991152 5 1 0 2.355622 2.259677 -0.220126 6 1 0 -0.027907 2.751288 0.414157 7 6 0 2.150982 1.195810 -0.105708 8 6 0 1.598807 -1.543260 0.162071 9 6 0 2.776979 -1.121642 -0.430463 10 6 0 3.059265 0.255270 -0.566227 11 1 0 1.380772 -2.604904 0.261743 12 1 0 3.496309 -1.850536 -0.803580 13 1 0 3.987869 0.566382 -1.040100 14 16 0 -1.883515 -0.203424 -0.530963 15 8 0 -1.268048 1.266604 -0.402509 16 8 0 -3.205371 -0.632391 -0.135613 17 1 0 -0.896593 -2.064168 1.046380 18 1 0 -1.130687 -0.525497 1.881366 19 1 0 -0.744555 1.619373 1.641842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476206 0.000000 3 C 2.452224 1.412309 0.000000 4 C 2.762290 2.467378 1.456671 0.000000 5 H 2.766874 2.169404 3.431731 4.626753 0.000000 6 H 1.096065 2.195235 3.420976 3.848737 2.514996 7 C 2.531732 1.415343 2.448898 3.760656 1.089395 8 C 3.749773 2.439032 1.419278 2.507699 3.896303 9 C 4.254380 2.802940 2.432665 3.761475 3.413957 10 C 3.780486 2.429064 2.819632 4.259200 2.152336 11 H 4.610288 3.422578 2.169170 2.733349 4.984644 12 H 5.341056 3.892752 3.423684 4.646604 4.305280 13 H 4.670653 3.420728 3.907424 5.344631 2.490750 14 S 2.828863 3.157497 2.811647 2.081925 4.912613 15 O 1.597624 2.428464 2.863411 2.714728 3.761707 16 O 3.901280 4.421485 3.929232 2.767877 6.268639 17 H 3.850389 3.429854 2.173691 1.089343 5.556669 18 H 2.693629 2.812911 2.179859 1.092865 4.932323 19 H 1.096243 2.202882 2.807460 2.693054 3.672603 6 7 8 9 10 6 H 0.000000 7 C 2.727147 0.000000 8 C 4.599227 2.806976 0.000000 9 C 4.855961 2.422379 1.384539 0.000000 10 C 4.089241 1.386244 2.428594 1.412092 0.000000 11 H 5.540433 3.895340 1.088375 2.151420 3.418108 12 H 5.922817 3.402522 2.151142 1.089926 2.163737 13 H 4.797409 2.154859 3.406380 2.165026 1.087957 14 S 3.614811 4.291371 3.795000 4.751150 4.964143 15 O 2.099805 3.432619 4.053757 4.697525 4.446937 16 O 4.674164 5.659835 4.898818 6.009560 6.341848 17 H 4.933857 4.608956 2.698215 4.069956 4.860978 18 H 3.755815 4.204844 3.382596 4.579279 4.914876 19 H 1.817148 3.408442 4.205154 4.920245 4.604932 11 12 13 14 15 11 H 0.000000 12 H 2.485856 0.000000 13 H 4.306832 2.477714 0.000000 14 S 4.129293 5.632921 5.943481 0.000000 15 O 4.737727 5.707585 5.340552 1.598838 0.000000 16 O 5.008134 6.844163 7.348323 1.444859 2.725919 17 H 2.468692 4.771328 5.927154 2.631425 3.651206 18 H 3.640679 5.511239 5.993895 2.547511 2.906300 19 H 4.926074 6.000441 5.540527 3.056289 2.139594 16 17 18 19 16 O 0.000000 17 H 2.962693 0.000000 18 H 2.895504 1.766214 0.000000 19 H 3.779603 3.734457 2.192473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326105 0.7137389 0.6023815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2788869184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000004 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471649425478E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=7.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031697225 -0.010893378 -0.028363348 2 6 -0.001854085 -0.002723308 -0.008955202 3 6 -0.000212807 -0.001406470 -0.008670312 4 6 -0.019177810 0.008404877 -0.022770785 5 1 -0.000237126 -0.000042896 0.000185490 6 1 -0.001249892 -0.000495858 -0.001436611 7 6 -0.003932539 0.000148705 0.004035589 8 6 -0.002016893 0.000944009 0.003364566 9 6 0.002286220 0.002376165 0.001025526 10 6 0.000298888 -0.002560413 0.002255107 11 1 0.000068548 0.000023078 0.000099263 12 1 -0.000115628 -0.000053191 0.000040460 13 1 -0.000148518 0.000223016 0.000112282 14 16 0.026954051 -0.022222334 0.027376774 15 8 0.029122361 0.022875801 0.029105300 16 8 0.000759813 0.005267242 0.003698859 17 1 -0.001011451 0.000412873 -0.001689085 18 1 0.000895458 -0.000940145 0.000340191 19 1 0.001268635 0.000662224 0.000245936 ------------------------------------------------------------------- Cartesian Forces: Max 0.031697225 RMS 0.011368753 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 = 0.000007629 at pt 29 Maximum DWI gradient std dev = 0.002590361 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 2.96013 # 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 -0.212096 1.699940 0.681792 2 6 0 0.935556 0.779544 0.486665 3 6 0 0.648891 -0.596199 0.619978 4 6 0 -0.713720 -0.988978 0.978273 5 1 0 2.354106 2.259450 -0.218733 6 1 0 -0.035538 2.748217 0.405204 7 6 0 2.148826 1.195909 -0.103480 8 6 0 1.597723 -1.542827 0.163904 9 6 0 2.778216 -1.120394 -0.429767 10 6 0 3.059401 0.253955 -0.564852 11 1 0 1.381347 -2.604861 0.262539 12 1 0 3.495645 -1.850868 -0.803152 13 1 0 3.986914 0.567883 -1.039197 14 16 0 -1.877672 -0.208186 -0.525088 15 8 0 -1.256671 1.275991 -0.390841 16 8 0 -3.204932 -0.629969 -0.134000 17 1 0 -0.903601 -2.061484 1.034708 18 1 0 -1.125403 -0.531499 1.883204 19 1 0 -0.736879 1.623644 1.643429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484018 0.000000 3 C 2.453034 1.411601 0.000000 4 C 2.751328 2.467682 1.462654 0.000000 5 H 2.776579 2.167947 3.430150 4.625653 0.000000 6 H 1.098434 2.196665 3.420481 3.841219 2.517656 7 C 2.538633 1.411969 2.446395 3.760065 1.089286 8 C 3.749559 2.436399 1.415764 2.512511 3.895618 9 C 4.258148 2.800894 2.431208 3.767421 3.412880 10 C 3.787835 2.427478 2.817294 4.261756 2.153892 11 H 4.609354 3.420987 2.167712 2.740923 4.983915 12 H 5.344216 3.890597 3.421038 4.651352 4.305737 13 H 4.677077 3.418164 3.905170 5.346958 2.490105 14 S 2.805645 3.148571 2.800937 2.055362 4.908261 15 O 1.556089 2.412952 2.856224 2.701731 3.746268 16 O 3.879570 4.417645 3.927031 2.751759 6.265687 17 H 3.840708 3.428452 2.174693 1.090646 5.554659 18 H 2.693852 2.813664 2.179001 1.094381 4.930976 19 H 1.098164 2.201737 2.809896 2.696064 3.664162 6 7 8 9 10 6 H 0.000000 7 C 2.727613 0.000000 8 C 4.597698 2.806400 0.000000 9 C 4.855980 2.422365 1.387249 0.000000 10 C 4.091577 1.388988 2.428171 1.409308 0.000000 11 H 5.539256 3.894720 1.088331 2.152713 3.416617 12 H 5.922918 3.403866 2.152253 1.089822 2.162724 13 H 4.797945 2.156050 3.407460 2.163940 1.088042 14 S 3.605443 4.285081 3.786072 4.745366 4.958815 15 O 2.071788 3.418538 4.049819 4.693026 4.438842 16 O 4.663469 5.656632 4.897709 6.010496 6.341043 17 H 4.927781 4.606885 2.698875 4.072605 4.860580 18 H 3.758833 4.201361 3.375528 4.575465 4.911467 19 H 1.813765 3.400286 4.203082 4.917701 4.600467 11 12 13 14 15 11 H 0.000000 12 H 2.484846 0.000000 13 H 4.306948 2.479399 0.000000 14 S 4.121360 5.625678 5.938010 0.000000 15 O 4.737832 5.703661 5.330757 1.614448 0.000000 16 O 5.009131 6.843690 7.346897 1.446538 2.737585 17 H 2.472345 4.772363 5.927208 2.610841 3.646311 18 H 3.634444 5.505572 5.990397 2.543680 2.907840 19 H 4.926864 5.997687 5.534017 3.059326 2.128216 16 17 18 19 16 O 0.000000 17 H 2.951481 0.000000 18 H 2.898836 1.763518 0.000000 19 H 3.785408 3.738784 2.202972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1426824 0.7159262 0.6031700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5634181778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526874463866E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025802183 -0.008803859 -0.023720330 2 6 -0.002795506 -0.002097420 -0.008924319 3 6 -0.001496506 -0.001607774 -0.008819214 4 6 -0.017330817 0.007496265 -0.021659425 5 1 -0.000207020 -0.000027257 0.000222218 6 1 -0.000951296 -0.000353471 -0.001161429 7 6 -0.003494900 0.000180948 0.003651127 8 6 -0.001701728 0.000537609 0.002958508 9 6 0.001980089 0.001908711 0.001398541 10 6 0.000175178 -0.001946804 0.002509519 11 1 0.000097525 -0.000005064 0.000133472 12 1 -0.000079653 -0.000041912 0.000086318 13 1 -0.000132692 0.000212152 0.000153266 14 16 0.026849654 -0.021679027 0.026728670 15 8 0.022881027 0.020206895 0.024275721 16 8 0.001286358 0.005931731 0.003738764 17 1 -0.001023781 0.000364582 -0.001697042 18 1 0.000688297 -0.000859483 0.000080862 19 1 0.001057953 0.000583178 0.000044771 ------------------------------------------------------------------- Cartesian Forces: Max 0.026849654 RMS 0.010130593 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 = 0.000007336 at pt 29 Maximum DWI gradient std dev = 0.002948682 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 = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 3.22915 # 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 -0.227275 1.694906 0.667553 2 6 0 0.933424 0.778254 0.480685 3 6 0 0.647508 -0.597288 0.613949 4 6 0 -0.724727 -0.984330 0.964103 5 1 0 2.352597 2.259304 -0.216771 6 1 0 -0.041910 2.745851 0.397070 7 6 0 2.146614 1.196032 -0.101172 8 6 0 1.596659 -1.542593 0.165743 9 6 0 2.779439 -1.119253 -0.428682 10 6 0 3.059475 0.252841 -0.563068 11 1 0 1.382228 -2.605028 0.263781 12 1 0 3.495199 -1.851141 -0.802208 13 1 0 3.985969 0.569521 -1.037753 14 16 0 -1.870921 -0.213586 -0.518467 15 8 0 -1.246892 1.285429 -0.379966 16 8 0 -3.204141 -0.626781 -0.132081 17 1 0 -0.911707 -2.058817 1.021194 18 1 0 -1.120903 -0.537890 1.883397 19 1 0 -0.729574 1.627964 1.643921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490769 0.000000 3 C 2.454032 1.411249 0.000000 4 C 2.741114 2.467764 1.468140 0.000000 5 H 2.785015 2.166565 3.428928 4.624451 0.000000 6 H 1.100912 2.197659 3.420367 3.834321 2.519363 7 C 2.544634 1.408874 2.444324 3.759440 1.089192 8 C 3.749660 2.434215 1.412579 2.517512 3.895149 9 C 4.261637 2.799152 2.429950 3.773225 3.412001 10 C 3.794299 2.426019 2.815257 4.264155 2.155341 11 H 4.609009 3.419806 2.166438 2.748885 4.983400 12 H 5.347098 3.888730 3.418625 4.656070 4.306279 13 H 4.682519 3.415736 3.903190 5.349069 2.489435 14 S 2.783982 3.137898 2.787845 2.026283 4.903500 15 O 1.518087 2.398276 2.849780 2.689049 3.732477 16 O 3.858935 4.412375 3.923345 2.734403 6.262108 17 H 3.831964 3.427190 2.175561 1.092128 5.552874 18 H 2.694852 2.814267 2.177683 1.096069 4.929524 19 H 1.100037 2.200157 2.812285 2.699307 3.655207 6 7 8 9 10 6 H 0.000000 7 C 2.727603 0.000000 8 C 4.596648 2.806023 0.000000 9 C 4.856017 2.422453 1.389793 0.000000 10 C 4.093354 1.391500 2.427875 1.406813 0.000000 11 H 5.538758 3.894296 1.088283 2.153887 3.415297 12 H 5.922984 3.405202 2.153273 1.089722 2.161894 13 H 4.797805 2.157064 3.408553 2.163017 1.088120 14 S 3.597465 4.278054 3.776045 4.738580 4.952610 15 O 2.046607 3.406113 4.047381 4.690012 4.432218 16 O 4.653424 5.652804 4.896437 6.011134 6.339745 17 H 4.922490 4.605114 2.700034 4.075472 4.860446 18 H 3.762493 4.197818 3.368220 4.571253 4.907750 19 H 1.810302 3.391810 4.201048 4.914881 4.595504 11 12 13 14 15 11 H 0.000000 12 H 2.483813 0.000000 13 H 4.307113 2.481117 0.000000 14 S 4.112650 5.617592 5.931786 0.000000 15 O 4.739445 5.701210 5.322410 1.629614 0.000000 16 O 5.010484 6.843193 7.345003 1.448275 2.747512 17 H 2.476723 4.773755 5.927449 2.587571 3.641371 18 H 3.627930 5.499591 5.986620 2.537056 2.909155 19 H 4.927750 5.994700 5.527027 3.061030 2.116853 16 17 18 19 16 O 0.000000 17 H 2.938711 0.000000 18 H 2.899989 1.760788 0.000000 19 H 3.789663 3.743437 2.213914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1529495 0.7182893 0.6039926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8586529082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000047 -0.000008 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573771547127E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018521151 -0.005878963 -0.017626770 2 6 -0.003470989 -0.001645817 -0.008623379 3 6 -0.002625186 -0.001621257 -0.008870369 4 6 -0.014936744 0.006183433 -0.019783309 5 1 -0.000168888 -0.000012963 0.000263720 6 1 -0.000611403 -0.000188308 -0.000850453 7 6 -0.002986824 0.000173025 0.003118229 8 6 -0.001404133 0.000138100 0.002430175 9 6 0.001603749 0.001422964 0.001798860 10 6 0.000048204 -0.001304027 0.002726839 11 1 0.000118392 -0.000030046 0.000172992 12 1 -0.000032647 -0.000024993 0.000148487 13 1 -0.000104495 0.000190717 0.000205544 14 16 0.025850981 -0.020568536 0.024960241 15 8 0.015081953 0.016613445 0.017990892 16 8 0.001824944 0.006559417 0.003775700 17 1 -0.000972069 0.000284364 -0.001625594 18 1 0.000475229 -0.000776107 -0.000143390 19 1 0.000831077 0.000485553 -0.000068417 ------------------------------------------------------------------- Cartesian Forces: Max 0.025850981 RMS 0.008554088 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 = 0.000006474 at pt 29 Maximum DWI gradient std dev = 0.003673905 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 3.49796 # 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 -0.239842 1.691298 0.655234 2 6 0 0.930320 0.776972 0.473591 3 6 0 0.644927 -0.598596 0.606419 4 6 0 -0.736232 -0.979818 0.948330 5 1 0 2.351134 2.259252 -0.213892 6 1 0 -0.046416 2.744586 0.390091 7 6 0 2.144308 1.196164 -0.098799 8 6 0 1.595561 -1.542626 0.167540 9 6 0 2.780632 -1.118234 -0.426977 10 6 0 3.059469 0.251980 -0.560676 11 1 0 1.383477 -2.605465 0.265738 12 1 0 3.495172 -1.851290 -0.800294 13 1 0 3.985148 0.571292 -1.035356 14 16 0 -1.862958 -0.219893 -0.510962 15 8 0 -1.239868 1.294775 -0.370587 16 8 0 -3.202826 -0.622415 -0.129645 17 1 0 -0.920916 -2.056436 1.005468 18 1 0 -1.117346 -0.545069 1.881716 19 1 0 -0.722620 1.632369 1.643720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496084 0.000000 3 C 2.455364 1.411128 0.000000 4 C 2.732612 2.467607 1.473035 0.000000 5 H 2.791256 2.165294 3.428025 4.623221 0.000000 6 H 1.103237 2.198293 3.420763 3.828664 2.519642 7 C 2.549098 1.406101 2.442671 3.758842 1.089119 8 C 3.750308 2.432437 1.409792 2.522626 3.894954 9 C 4.264729 2.797585 2.428820 3.778751 3.411347 10 C 3.799411 2.424582 2.813468 4.266353 2.156650 11 H 4.609669 3.418982 2.165420 2.757141 4.983160 12 H 5.349656 3.887031 3.416428 4.660679 4.306884 13 H 4.686475 3.413385 3.901428 5.350923 2.488778 14 S 2.765351 3.124978 2.771541 1.994124 4.898263 15 O 1.486469 2.385471 2.844617 2.677119 3.721568 16 O 3.840387 4.405119 3.917596 2.715484 6.257602 17 H 3.825184 3.426102 2.176328 1.093837 5.551425 18 H 2.697333 2.814879 2.175972 1.097936 4.928098 19 H 1.101659 2.198436 2.814851 2.703197 3.645775 6 7 8 9 10 6 H 0.000000 7 C 2.726885 0.000000 8 C 4.596282 2.805893 0.000000 9 C 4.856046 2.422611 1.392104 0.000000 10 C 4.094333 1.393676 2.427743 1.404674 0.000000 11 H 5.539234 3.894116 1.088232 2.154937 3.414220 12 H 5.923001 3.406450 2.154182 1.089635 2.161249 13 H 4.796730 2.157845 3.409654 2.162286 1.088193 14 S 3.591637 4.270044 3.764484 4.730432 4.945242 15 O 2.026058 3.396505 4.047232 4.689372 4.428076 16 O 4.644324 5.648011 4.894857 6.011323 6.337720 17 H 4.918664 4.603740 2.701625 4.078429 4.860561 18 H 3.767448 4.194368 3.360562 4.566488 4.903707 19 H 1.807171 3.383184 4.199246 4.911861 4.590102 11 12 13 14 15 11 H 0.000000 12 H 2.482833 0.000000 13 H 4.307357 2.482788 0.000000 14 S 4.102872 5.608451 5.924635 0.000000 15 O 4.743282 5.701139 5.316591 1.643826 0.000000 16 O 5.012284 6.842740 7.342494 1.450060 2.754428 17 H 2.481705 4.775427 5.927849 2.561229 3.636739 18 H 3.620874 5.493151 5.982559 2.527169 2.910825 19 H 4.928866 5.991566 5.519639 3.061682 2.106881 16 17 18 19 16 O 0.000000 17 H 2.924382 0.000000 18 H 2.898410 1.758017 0.000000 19 H 3.792135 3.748862 2.225688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632089 0.7208646 0.6048475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1547561622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611289527759E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.88D-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 -0.011052097 -0.002637533 -0.011152340 2 6 -0.003789415 -0.001329258 -0.008017474 3 6 -0.003438860 -0.001477845 -0.008775930 4 6 -0.012002011 0.004434178 -0.017008084 5 1 -0.000123628 -0.000001651 0.000303448 6 1 -0.000282835 -0.000031251 -0.000543349 7 6 -0.002430696 0.000128378 0.002461757 8 6 -0.001169468 -0.000211166 0.001789860 9 6 0.001200614 0.000964607 0.002197220 10 6 -0.000048403 -0.000717512 0.002876488 11 1 0.000125800 -0.000048653 0.000210363 12 1 0.000024245 -0.000004957 0.000228771 13 1 -0.000061775 0.000157339 0.000267527 14 16 0.023759726 -0.018825893 0.021802742 15 8 0.006929992 0.012656761 0.011368434 16 8 0.002295656 0.007092820 0.003839484 17 1 -0.000839672 0.000167479 -0.001459111 18 1 0.000286147 -0.000701720 -0.000297543 19 1 0.000616680 0.000385878 -0.000092263 ------------------------------------------------------------------- Cartesian Forces: Max 0.023759726 RMS 0.006904524 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 = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.004417196 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 = 0.26836 NET REACTION COORDINATE UP TO THIS POINT = 3.76632 # 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 -0.248605 1.689960 0.645891 2 6 0 0.926147 0.775632 0.465223 3 6 0 0.640939 -0.600075 0.596894 4 6 0 -0.747678 -0.976114 0.931429 5 1 0 2.349860 2.259304 -0.209730 6 1 0 -0.048421 2.744833 0.384687 7 6 0 2.141938 1.196276 -0.096487 8 6 0 1.594350 -1.543008 0.169112 9 6 0 2.781758 -1.117380 -0.424355 10 6 0 3.059396 0.251429 -0.557461 11 1 0 1.385077 -2.606224 0.268668 12 1 0 3.495926 -1.851227 -0.796650 13 1 0 3.984734 0.573076 -1.031395 14 16 0 -1.853733 -0.227208 -0.502842 15 8 0 -1.237032 1.303745 -0.363463 16 8 0 -3.200803 -0.616375 -0.126412 17 1 0 -0.930531 -2.055027 0.987904 18 1 0 -1.114831 -0.553512 1.878200 19 1 0 -0.716045 1.636886 1.643317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499560 0.000000 3 C 2.457224 1.411116 0.000000 4 C 2.727372 2.467317 1.477016 0.000000 5 H 2.794326 2.164210 3.427405 4.622220 0.000000 6 H 1.105015 2.198641 3.421791 3.825354 2.518099 7 C 2.551381 1.403783 2.441444 3.758426 1.089076 8 C 3.751784 2.431104 1.407520 2.527368 3.895112 9 C 4.267281 2.796093 2.427687 3.783520 3.410953 10 C 3.802670 2.423102 2.811855 4.268192 2.157759 11 H 4.611769 3.418509 2.164743 2.764987 4.983276 12 H 5.351863 3.885418 3.414425 4.664789 4.307483 13 H 4.688483 3.411135 3.899817 5.352419 2.488235 14 S 2.751647 3.109755 2.751697 1.959937 4.892735 15 O 1.464563 2.375914 2.841406 2.667203 3.715174 16 O 3.825064 4.395388 3.909273 2.695601 6.251907 17 H 3.821901 3.425359 2.176992 1.095755 5.550563 18 H 2.702240 2.815798 2.174084 1.099895 4.927014 19 H 1.102803 2.196920 2.817871 2.708423 3.636063 6 7 8 9 10 6 H 0.000000 7 C 2.725294 0.000000 8 C 4.596820 2.806078 0.000000 9 C 4.856043 2.422782 1.394024 0.000000 10 C 4.094293 1.395336 2.427812 1.403010 0.000000 11 H 5.540956 3.894250 1.088180 2.155842 3.413504 12 H 5.922982 3.407460 2.154922 1.089573 2.160771 13 H 4.794596 2.158316 3.410713 2.161779 1.088265 14 S 3.588856 4.261082 3.751284 4.720842 4.936691 15 O 2.012277 3.391203 4.050230 4.692145 4.427674 16 O 4.636427 5.641939 4.892798 6.010892 6.334744 17 H 4.917382 4.602928 2.703259 4.081024 4.860804 18 H 3.774505 4.191383 3.352573 4.561043 4.899443 19 H 1.804831 3.374777 4.197967 4.908755 4.584416 11 12 13 14 15 11 H 0.000000 12 H 2.482057 0.000000 13 H 4.307705 2.484206 0.000000 14 S 4.092045 5.598447 5.916715 0.000000 15 O 4.750042 5.704593 5.314776 1.656371 0.000000 16 O 5.014567 6.842533 7.339328 1.451809 2.756711 17 H 2.486596 4.776996 5.928265 2.532893 3.633385 18 H 3.612999 5.486162 5.978336 2.514321 2.913655 19 H 4.930351 5.988411 5.512086 3.061892 2.099898 16 17 18 19 16 O 0.000000 17 H 2.909562 0.000000 18 H 2.893734 1.755318 0.000000 19 H 3.792513 3.755768 2.238760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728130 0.7236149 0.6057002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4296629160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000038 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640225449650E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-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 -0.005263343 -0.000019311 -0.006040338 2 6 -0.003735315 -0.001063947 -0.007143615 3 6 -0.003733632 -0.001234043 -0.008418488 4 6 -0.008672882 0.002324186 -0.013354730 5 1 -0.000076258 0.000004296 0.000326248 6 1 -0.000043999 0.000076260 -0.000307143 7 6 -0.001890667 0.000067093 0.001757721 8 6 -0.001027372 -0.000459188 0.001075817 9 6 0.000856178 0.000584052 0.002529474 10 6 -0.000067508 -0.000294696 0.002927647 11 1 0.000114949 -0.000057413 0.000229390 12 1 0.000085687 0.000012436 0.000321294 13 1 -0.000006274 0.000113944 0.000332521 14 16 0.020516150 -0.016381629 0.017215878 15 8 0.000378699 0.009194223 0.006220263 16 8 0.002588296 0.007451997 0.003935618 17 1 -0.000625677 0.000021191 -0.001198723 18 1 0.000158675 -0.000643904 -0.000344503 19 1 0.000444293 0.000304453 -0.000064332 ------------------------------------------------------------------- Cartesian Forces: Max 0.020516150 RMS 0.005446358 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 = 0.000003019 at pt 33 Maximum DWI gradient std dev = 0.004172107 at pt 35 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 = 0.26795 NET REACTION COORDINATE UP TO THIS POINT = 4.03427 # 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 -0.253620 1.691059 0.639467 2 6 0 0.921019 0.774284 0.455723 3 6 0 0.635776 -0.601622 0.585352 4 6 0 -0.757720 -0.974400 0.915118 5 1 0 2.348961 2.259432 -0.204240 6 1 0 -0.048098 2.746566 0.380637 7 6 0 2.139570 1.196342 -0.094462 8 6 0 1.592945 -1.543776 0.170117 9 6 0 2.782842 -1.116744 -0.420582 10 6 0 3.059355 0.251158 -0.553291 11 1 0 1.386816 -2.607289 0.272478 12 1 0 3.497920 -1.850923 -0.790386 13 1 0 3.985176 0.574623 -1.025202 14 16 0 -1.843751 -0.235213 -0.495039 15 8 0 -1.238922 1.312183 -0.358433 16 8 0 -3.198016 -0.608284 -0.122118 17 1 0 -0.938861 -2.055665 0.970117 18 1 0 -1.112954 -0.563662 1.873707 19 1 0 -0.709802 1.641609 1.642988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501338 0.000000 3 C 2.459744 1.411128 0.000000 4 C 2.726678 2.467205 1.479710 0.000000 5 H 2.794336 2.163385 3.426964 4.621915 0.000000 6 H 1.106041 2.198800 3.423442 3.825548 2.515010 7 C 2.551618 1.402035 2.440536 3.758412 1.089062 8 C 3.754231 2.430320 1.405791 2.530779 3.895651 9 C 4.269376 2.794689 2.426345 3.786811 3.410810 10 C 3.804181 2.421622 2.810245 4.269459 2.158625 11 H 4.615356 3.418418 2.164406 2.770983 4.983769 12 H 5.353894 3.883931 3.412518 4.667710 4.307981 13 H 4.688811 3.409115 3.898194 5.353446 2.487923 14 S 2.743383 3.093054 2.729387 1.927279 4.887397 15 O 1.452644 2.370133 2.840400 2.661193 3.714022 16 O 3.812671 4.383131 3.898528 2.676741 6.244957 17 H 3.823196 3.425253 2.177560 1.097712 5.550581 18 H 2.710272 2.817414 2.172408 1.101721 4.926721 19 H 1.103450 2.195775 2.821570 2.715804 3.626291 6 7 8 9 10 6 H 0.000000 7 C 2.723013 0.000000 8 C 4.598301 2.806608 0.000000 9 C 4.856063 2.422917 1.395398 0.000000 10 C 4.093354 1.396389 2.428058 1.401866 0.000000 11 H 5.543865 3.894726 1.088130 2.156605 3.413210 12 H 5.923044 3.408116 2.155420 1.089546 2.160394 13 H 4.791766 2.158489 3.411623 2.161457 1.088336 14 S 3.589176 4.251665 3.737064 4.710415 4.927514 15 O 2.005428 3.390768 4.056518 4.698738 4.431583 16 O 4.629229 5.634470 4.890180 6.009848 6.330817 17 H 4.919590 4.602783 2.704084 4.082485 4.860857 18 H 3.784281 4.189298 3.344359 4.554876 4.895142 19 H 1.803417 3.366885 4.197460 4.905650 4.578596 11 12 13 14 15 11 H 0.000000 12 H 2.481639 0.000000 13 H 4.308134 2.485123 0.000000 14 S 4.080733 5.588488 5.908748 0.000000 15 O 4.759707 5.712224 5.317874 1.667008 0.000000 16 O 5.017212 6.842974 7.335740 1.453370 2.753559 17 H 2.489932 4.777689 5.928394 2.505903 3.632834 18 H 3.604053 5.478558 5.974136 2.500580 2.918409 19 H 4.932265 5.985317 5.504591 3.062591 2.096229 16 17 18 19 16 O 0.000000 17 H 2.896838 0.000000 18 H 2.886658 1.752956 0.000000 19 H 3.790623 3.764978 2.253660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809025 0.7264040 0.6064845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6598667178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662507555002E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002224348 0.001295383 -0.003307409 2 6 -0.003410938 -0.000790520 -0.006167115 3 6 -0.003413275 -0.000972342 -0.007657275 4 6 -0.005381171 0.000187238 -0.009310831 5 1 -0.000038008 0.000003300 0.000313561 6 1 0.000058858 0.000117330 -0.000192638 7 6 -0.001459575 0.000017170 0.001119554 8 6 -0.000936267 -0.000580694 0.000369595 9 6 0.000677705 0.000305755 0.002711262 10 6 0.000018650 -0.000090979 0.002886829 11 1 0.000087224 -0.000055673 0.000210476 12 1 0.000141376 0.000021492 0.000405526 13 1 0.000051607 0.000069906 0.000389327 14 16 0.016487460 -0.013371965 0.011846904 15 8 -0.003355667 0.006732384 0.003587665 16 8 0.002623832 0.007581190 0.004008298 17 1 -0.000369963 -0.000121470 -0.000888584 18 1 0.000113445 -0.000598671 -0.000285168 19 1 0.000329055 0.000251165 -0.000039976 ------------------------------------------------------------------- Cartesian Forces: Max 0.016487460 RMS 0.004227621 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 = 0.000001745 at pt 33 Maximum DWI gradient std dev = 0.003469211 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.30233 # 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 -0.256543 1.693770 0.634478 2 6 0 0.915142 0.773043 0.445249 3 6 0 0.630156 -0.603179 0.572327 4 6 0 -0.765022 -0.975755 0.901323 5 1 0 2.348449 2.259560 -0.197942 6 1 0 -0.046699 2.749195 0.376663 7 6 0 2.137182 1.196358 -0.092920 8 6 0 1.591352 -1.544899 0.170189 9 6 0 2.784119 -1.116354 -0.415574 10 6 0 3.059554 0.251022 -0.548046 11 1 0 1.388358 -2.608586 0.276460 12 1 0 3.501600 -1.850461 -0.780850 13 1 0 3.986934 0.575769 -1.016170 14 16 0 -1.833760 -0.243349 -0.488648 15 8 0 -1.244851 1.320214 -0.354214 16 8 0 -3.194577 -0.597853 -0.116561 17 1 0 -0.944112 -2.059234 0.953955 18 1 0 -1.110697 -0.575869 1.869629 19 1 0 -0.703634 1.646739 1.642605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502129 0.000000 3 C 2.462939 1.411152 0.000000 4 C 2.730589 2.467640 1.481071 0.000000 5 H 2.792673 2.162821 3.426531 4.622699 0.000000 6 H 1.106538 2.198867 3.425613 3.829687 2.511303 7 C 2.550774 1.400787 2.439675 3.758907 1.089064 8 C 3.757560 2.430179 1.404439 2.531991 3.896488 9 C 4.271420 2.793548 2.424635 3.788190 3.410860 10 C 3.804785 2.420258 2.808357 4.270016 2.159275 11 H 4.619971 3.418747 2.164270 2.773740 4.984543 12 H 5.356152 3.882764 3.410571 4.668927 4.308342 13 H 4.688461 3.407429 3.896306 5.353979 2.487827 14 S 2.738878 3.075984 2.706663 1.900168 4.882615 15 O 1.447000 2.367300 2.841403 2.660467 3.717337 16 O 3.801005 4.368613 3.886280 2.661135 6.236711 17 H 3.828819 3.425989 2.178086 1.099441 5.551559 18 H 2.721476 2.820007 2.171245 1.103184 4.927493 19 H 1.103822 2.194867 2.826061 2.725938 3.616403 6 7 8 9 10 6 H 0.000000 7 C 2.720505 0.000000 8 C 4.600552 2.807427 0.000000 9 C 4.856298 2.423070 1.396231 0.000000 10 C 4.092037 1.396987 2.428335 1.401117 0.000000 11 H 5.547543 3.895481 1.088085 2.157271 3.413219 12 H 5.923435 3.408517 2.155665 1.089550 2.160053 13 H 4.788941 2.158496 3.412256 2.161194 1.088409 14 S 3.591332 4.242374 3.722834 4.700243 4.918583 15 O 2.002932 3.394373 4.065455 4.708846 4.439443 16 O 4.621162 5.625603 4.887151 6.008582 6.326210 17 H 4.925404 4.603173 2.703222 4.082198 4.860312 18 H 3.796984 4.188210 3.335893 4.547952 4.890797 19 H 1.802660 3.359334 4.197799 4.902571 4.572588 11 12 13 14 15 11 H 0.000000 12 H 2.481623 0.000000 13 H 4.308550 2.485460 0.000000 14 S 4.069617 5.579808 5.901670 0.000000 15 O 4.771479 5.723984 5.325783 1.676190 0.000000 16 O 5.020040 6.844640 7.332175 1.454629 2.745340 17 H 2.490221 4.776765 5.927887 2.483952 3.636265 18 H 3.593800 5.470183 5.969920 2.488947 2.925509 19 H 4.934629 5.982268 5.497044 3.064613 2.094474 16 17 18 19 16 O 0.000000 17 H 2.888985 0.000000 18 H 2.878887 1.751166 0.000000 19 H 3.786510 3.777076 2.270952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871178 0.7290714 0.6071349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8371562288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679816257274E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001189636 0.001510456 -0.002298999 2 6 -0.002955937 -0.000540967 -0.005245815 3 6 -0.002644593 -0.000767988 -0.006469212 4 6 -0.002664645 -0.001480429 -0.005713356 5 1 -0.000019508 -0.000002430 0.000258760 6 1 0.000058410 0.000108772 -0.000177629 7 6 -0.001166950 -0.000016152 0.000598415 8 6 -0.000785225 -0.000601076 -0.000237132 9 6 0.000711702 0.000111530 0.002699405 10 6 0.000193114 -0.000042048 0.002800611 11 1 0.000053214 -0.000048291 0.000148039 12 1 0.000182450 0.000023677 0.000454900 13 1 0.000098854 0.000037693 0.000429333 14 16 0.012358988 -0.010211222 0.006880740 15 8 -0.004888410 0.004996430 0.002730548 16 8 0.002414807 0.007476236 0.003960850 17 1 -0.000139723 -0.000218544 -0.000600191 18 1 0.000124370 -0.000549863 -0.000180946 19 1 0.000258718 0.000214217 -0.000038322 ------------------------------------------------------------------- Cartesian Forces: Max 0.012358988 RMS 0.003230612 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 = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003491473 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 = 0.26811 NET REACTION COORDINATE UP TO THIS POINT = 4.57044 # 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 -0.258984 1.696953 0.629540 2 6 0 0.908806 0.771949 0.434011 3 6 0 0.625012 -0.604787 0.558923 4 6 0 -0.768958 -0.980400 0.891036 5 1 0 2.348012 2.259602 -0.191974 6 1 0 -0.045644 2.751894 0.371351 7 6 0 2.134714 1.196309 -0.092051 8 6 0 1.589829 -1.546302 0.169078 9 6 0 2.786031 -1.116221 -0.409470 10 6 0 3.060284 0.250892 -0.541622 11 1 0 1.389465 -2.610044 0.279345 12 1 0 3.507259 -1.849931 -0.768161 13 1 0 3.990320 0.576599 -1.003953 14 16 0 -1.824516 -0.251011 -0.484332 15 8 0 -1.253916 1.327698 -0.349684 16 8 0 -3.190788 -0.585029 -0.109752 17 1 0 -0.945447 -2.065752 0.940489 18 1 0 -1.107246 -0.589895 1.866854 19 1 0 -0.697347 1.652237 1.641913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502531 0.000000 3 C 2.466667 1.411222 0.000000 4 C 2.738006 2.468702 1.481396 0.000000 5 H 2.790678 2.162471 3.425974 4.624502 0.000000 6 H 1.106831 2.198882 3.428158 3.837091 2.507842 7 C 2.549732 1.399883 2.438630 3.759765 1.089070 8 C 3.761494 2.430693 1.403317 2.530877 3.897448 9 C 4.273828 2.792959 2.422675 3.787836 3.411062 10 C 3.805293 2.419136 2.806054 4.269857 2.159746 11 H 4.624959 3.419479 2.164164 2.772849 4.985419 12 H 5.358969 3.882194 3.408648 4.668517 4.308608 13 H 4.688292 3.406116 3.894041 5.354059 2.487767 14 S 2.736086 3.059551 2.685838 1.880917 4.878385 15 O 1.443995 2.366517 2.844370 2.664937 3.723870 16 O 3.788070 4.352441 3.873997 2.650124 6.227118 17 H 3.837430 3.427436 2.178612 1.100719 5.553199 18 H 2.734990 2.823496 2.170628 1.104153 4.929221 19 H 1.104111 2.194006 2.831194 2.738562 3.606417 6 7 8 9 10 6 H 0.000000 7 C 2.718188 0.000000 8 C 4.603278 2.808380 0.000000 9 C 4.856992 2.423378 1.396634 0.000000 10 C 4.090882 1.397357 2.428423 1.400599 0.000000 11 H 5.551430 3.896364 1.088050 2.157862 3.413294 12 H 5.924390 3.408897 2.155724 1.089568 2.159760 13 H 4.786687 2.158443 3.412487 2.160871 1.088486 14 S 3.593607 4.233689 3.709781 4.691624 4.910851 15 O 2.002036 3.400949 4.076257 4.722022 4.450694 16 O 4.610688 5.615555 4.884270 6.007859 6.321486 17 H 4.933890 4.603756 2.700467 4.080186 4.858947 18 H 3.811966 4.187857 3.327367 4.540515 4.886306 19 H 1.802302 3.351877 4.198936 4.899638 4.566332 11 12 13 14 15 11 H 0.000000 12 H 2.481953 0.000000 13 H 4.308827 2.485356 0.000000 14 S 4.059300 5.573592 5.896377 0.000000 15 O 4.784240 5.739446 5.337999 1.684053 0.000000 16 O 5.023027 6.848162 7.329208 1.455534 2.732684 17 H 2.487002 4.774165 5.926606 2.469041 3.643515 18 H 3.582563 5.461195 5.965520 2.481410 2.934573 19 H 4.937450 5.979327 5.489247 3.068188 2.093216 16 17 18 19 16 O 0.000000 17 H 2.887405 0.000000 18 H 2.871958 1.749995 0.000000 19 H 3.780335 3.791700 2.290365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917780 0.7314161 0.6075805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9625523290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693482732957E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967990 0.001191720 -0.001982605 2 6 -0.002459922 -0.000387995 -0.004422669 3 6 -0.001757617 -0.000655580 -0.005067836 4 6 -0.000880616 -0.002328829 -0.003252083 5 1 -0.000022585 -0.000007839 0.000173974 6 1 0.000018320 0.000075076 -0.000198819 7 6 -0.000970646 -0.000049983 0.000182024 8 6 -0.000508896 -0.000564499 -0.000661536 9 6 0.000904555 -0.000011067 0.002524187 10 6 0.000417544 -0.000036333 0.002699513 11 1 0.000028073 -0.000042433 0.000060981 12 1 0.000205186 0.000025524 0.000455768 13 1 0.000128808 0.000023508 0.000449002 14 16 0.008767553 -0.007426014 0.003335427 15 8 -0.005297397 0.003602057 0.002499418 16 8 0.002029458 0.007148395 0.003742102 17 1 0.000012639 -0.000250579 -0.000390630 18 1 0.000141006 -0.000482615 -0.000098184 19 1 0.000212526 0.000177486 -0.000048033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008767553 RMS 0.002497114 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 = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003273072 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 = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.83858 # 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 -0.261651 1.699698 0.624101 2 6 0 0.902433 0.770877 0.422441 3 6 0 0.621059 -0.606566 0.546357 4 6 0 -0.769984 -0.987362 0.883720 5 1 0 2.347106 2.259511 -0.187700 6 1 0 -0.045706 2.753943 0.364155 7 6 0 2.132171 1.196150 -0.092030 8 6 0 1.588856 -1.547881 0.166839 9 6 0 2.789021 -1.116292 -0.402613 10 6 0 3.061840 0.250779 -0.534055 11 1 0 1.390269 -2.611634 0.279975 12 1 0 3.514865 -1.849309 -0.753365 13 1 0 3.995392 0.577444 -0.988754 14 16 0 -1.816602 -0.257779 -0.481957 15 8 0 -1.265261 1.334169 -0.344522 16 8 0 -3.187118 -0.570222 -0.102016 17 1 0 -0.943507 -2.074156 0.929515 18 1 0 -1.102689 -0.604696 1.865156 19 1 0 -0.690979 1.657666 1.640765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502820 0.000000 3 C 2.470642 1.411338 0.000000 4 C 2.747015 2.470053 1.481155 0.000000 5 H 2.788911 2.162263 3.425270 4.626702 0.000000 6 H 1.107085 2.198844 3.430858 3.846022 2.504906 7 C 2.548880 1.399212 2.437372 3.760627 1.089076 8 C 3.765665 2.431696 1.402405 2.528285 3.898316 9 C 4.276744 2.793087 2.420832 3.786528 3.411381 10 C 3.806086 2.418352 2.803524 4.269187 2.160049 11 H 4.629779 3.420477 2.164011 2.769380 4.986212 12 H 5.362363 3.882357 3.407023 4.667219 4.308833 13 H 4.688621 3.405185 3.891603 5.353838 2.487546 14 S 2.733670 3.044539 2.668571 1.868896 4.874402 15 O 1.441900 2.367368 2.849266 2.672710 3.732298 16 O 3.773346 4.335669 3.863148 2.643524 6.216298 17 H 3.847100 3.429115 2.179104 1.101512 5.554905 18 H 2.749144 2.827391 2.170378 1.104691 4.931429 19 H 1.104398 2.193096 2.836533 2.752368 3.596590 6 7 8 9 10 6 H 0.000000 7 C 2.716241 0.000000 8 C 4.606127 2.809254 0.000000 9 C 4.858222 2.423903 1.396760 0.000000 10 C 4.090165 1.397641 2.428191 1.400211 0.000000 11 H 5.555045 3.897182 1.088030 2.158351 3.413240 12 H 5.925913 3.409403 2.155724 1.089583 2.159559 13 H 4.785183 2.158357 3.412303 2.160471 1.088568 14 S 3.594780 4.225963 3.698978 4.685627 4.905155 15 O 2.001324 3.409596 4.088237 4.737651 4.464691 16 O 4.597375 5.604909 4.882420 6.008559 6.317450 17 H 4.943300 4.604156 2.696572 4.077233 4.856971 18 H 3.827620 4.187833 3.319381 4.533201 4.881737 19 H 1.802202 3.344510 4.200671 4.897003 4.559915 11 12 13 14 15 11 H 0.000000 12 H 2.482507 0.000000 13 H 4.308893 2.485044 0.000000 14 S 4.050333 5.570563 5.893531 0.000000 15 O 4.796999 5.757716 5.353703 1.690314 0.000000 16 O 5.026505 6.853969 7.327475 1.456122 2.716440 17 H 2.481390 4.770715 5.924817 2.460441 3.652858 18 H 3.571476 5.452295 5.960930 2.477694 2.944199 19 H 4.940675 5.976609 5.481179 3.072769 2.091845 16 17 18 19 16 O 0.000000 17 H 2.891308 0.000000 18 H 2.866322 1.749307 0.000000 19 H 3.772464 3.807380 2.310442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958109 0.7332372 0.6077556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0436795152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704609763790E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-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 -0.000907774 0.000749273 -0.001822130 2 6 -0.001974347 -0.000346750 -0.003691371 3 6 -0.001019400 -0.000617957 -0.003797075 4 6 0.000021502 -0.002437170 -0.001975042 5 1 -0.000038073 -0.000009588 0.000083916 6 1 -0.000017682 0.000036895 -0.000212058 7 6 -0.000815825 -0.000091588 -0.000137024 8 6 -0.000157702 -0.000503735 -0.000868227 9 6 0.001139998 -0.000056544 0.002273255 10 6 0.000646433 -0.000005871 0.002575434 11 1 0.000021141 -0.000040245 -0.000017825 12 1 0.000212150 0.000029767 0.000419688 13 1 0.000142532 0.000023791 0.000448130 14 16 0.005956884 -0.005317653 0.001388310 15 8 -0.005157180 0.002460450 0.002324117 16 8 0.001549419 0.006624345 0.003395293 17 1 0.000081104 -0.000233835 -0.000269502 18 1 0.000138339 -0.000401233 -0.000059029 19 1 0.000178480 0.000137649 -0.000058856 ------------------------------------------------------------------- Cartesian Forces: Max 0.006624345 RMS 0.001989893 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003174821 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26845 NET REACTION COORDINATE UP TO THIS POINT = 5.10702 # 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 -0.264583 1.701543 0.618122 2 6 0 0.896388 0.769611 0.410912 3 6 0 0.618466 -0.608647 0.535084 4 6 0 -0.769170 -0.995300 0.877937 5 1 0 2.345305 2.259302 -0.185937 6 1 0 -0.046860 2.754983 0.355349 7 6 0 2.129622 1.195843 -0.092909 8 6 0 1.588858 -1.549547 0.163797 9 6 0 2.793344 -1.116412 -0.395260 10 6 0 3.064434 0.250806 -0.525481 11 1 0 1.391280 -2.613363 0.278097 12 1 0 3.524206 -1.848461 -0.737519 13 1 0 4.002031 0.578676 -0.971091 14 16 0 -1.810288 -0.263597 -0.480845 15 8 0 -1.278034 1.339345 -0.338881 16 8 0 -3.184024 -0.554034 -0.093707 17 1 0 -0.939713 -2.083175 0.919926 18 1 0 -1.097559 -0.619245 1.863702 19 1 0 -0.684571 1.662567 1.639128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503092 0.000000 3 C 2.474600 1.411473 0.000000 4 C 2.755915 2.471256 1.480737 0.000000 5 H 2.787314 2.162121 3.424467 4.628630 0.000000 6 H 1.107334 2.198750 3.433507 3.854796 2.502228 7 C 2.548237 1.398704 2.436011 3.761202 1.089091 8 C 3.769779 2.432915 1.401716 2.525368 3.898955 9 C 4.280039 2.793822 2.419393 3.785130 3.411745 10 C 3.807206 2.417936 2.801111 4.268359 2.160206 11 H 4.634210 3.421560 2.163832 2.765046 4.986818 12 H 5.366116 3.883120 3.405875 4.665904 4.309033 13 H 4.689395 3.404616 3.889321 5.353566 2.487109 14 S 2.731064 3.031311 2.655187 1.861613 4.870415 15 O 1.440183 2.369577 2.855731 2.681446 3.741430 16 O 3.757322 4.319310 3.854516 2.640138 6.204583 17 H 3.856291 3.430562 2.179509 1.101963 5.556202 18 H 2.762495 2.831139 2.170272 1.104984 4.933596 19 H 1.104700 2.192103 2.841695 2.766012 3.587074 6 7 8 9 10 6 H 0.000000 7 C 2.714576 0.000000 8 C 4.608822 2.809891 0.000000 9 C 4.859822 2.424555 1.396759 0.000000 10 C 4.089855 1.397887 2.427694 1.399905 0.000000 11 H 5.558178 3.897799 1.088029 2.158716 3.413011 12 H 5.927779 3.410010 2.155757 1.089585 2.159461 13 H 4.784274 2.158244 3.411848 2.160053 1.088648 14 S 3.594541 4.219401 3.690992 4.682740 4.901992 15 O 2.000444 3.419534 4.100909 4.755003 4.480711 16 O 4.581817 5.594364 4.882393 6.011335 6.314858 17 H 4.952142 4.604195 2.692613 4.074317 4.854881 18 H 3.842462 4.187788 3.312398 4.526501 4.877230 19 H 1.802259 3.337283 4.202708 4.894625 4.553420 11 12 13 14 15 11 H 0.000000 12 H 2.483128 0.000000 13 H 4.308782 2.484726 0.000000 14 S 4.043195 5.570862 5.893456 0.000000 15 O 4.809345 5.777762 5.371909 1.694955 0.000000 16 O 5.031151 6.862244 7.327498 1.456496 2.697738 17 H 2.475191 4.767472 5.923026 2.455795 3.662336 18 H 3.561596 5.444082 5.956248 2.476161 2.952968 19 H 4.944202 5.974074 5.472869 3.077602 2.090260 16 17 18 19 16 O 0.000000 17 H 2.898734 0.000000 18 H 2.861650 1.748920 0.000000 19 H 3.763416 3.822686 2.329734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002555 0.7344280 0.6076183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0920210274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713894995340E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000814788 0.000364913 -0.001663484 2 6 -0.001530664 -0.000368715 -0.003060784 3 6 -0.000509368 -0.000613910 -0.002855760 4 6 0.000367909 -0.002165480 -0.001442231 5 1 -0.000053182 -0.000008826 0.000010757 6 1 -0.000036001 0.000005341 -0.000207063 7 6 -0.000666292 -0.000127467 -0.000352279 8 6 0.000176617 -0.000433340 -0.000895207 9 6 0.001326985 -0.000035093 0.002028228 10 6 0.000833855 0.000057257 0.002410403 11 1 0.000030015 -0.000038150 -0.000067193 12 1 0.000209430 0.000035210 0.000371168 13 1 0.000143775 0.000030654 0.000429323 14 16 0.003786521 -0.003824512 0.000528370 15 8 -0.004682629 0.001591887 0.002085572 16 8 0.001046023 0.005950384 0.003004658 17 1 0.000095760 -0.000197486 -0.000208386 18 1 0.000123594 -0.000322406 -0.000049655 19 1 0.000152438 0.000099739 -0.000066437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005950384 RMS 0.001618829 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003638516 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26871 NET REACTION COORDINATE UP TO THIS POINT = 5.37573 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267550 1.702384 0.611719 2 6 0 0.890898 0.767990 0.399555 3 6 0 0.617047 -0.611114 0.524821 4 6 0 -0.767413 -1.003367 0.872461 5 1 0 2.342546 2.259033 -0.186710 6 1 0 -0.048685 2.754970 0.345476 7 6 0 2.127191 1.195397 -0.094600 8 6 0 1.590067 -1.551232 0.160336 9 6 0 2.799082 -1.116389 -0.387439 10 6 0 3.068153 0.251123 -0.516066 11 1 0 1.393098 -2.615213 0.274270 12 1 0 3.535140 -1.847228 -0.721015 13 1 0 4.010049 0.580546 -0.951524 14 16 0 -1.805739 -0.268569 -0.480359 15 8 0 -1.291415 1.343231 -0.333012 16 8 0 -3.181877 -0.537036 -0.085007 17 1 0 -0.935201 -2.092073 0.910633 18 1 0 -1.092167 -0.633108 1.861839 19 1 0 -0.678053 1.666676 1.637033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503365 0.000000 3 C 2.478373 1.411599 0.000000 4 C 2.763863 2.472113 1.480353 0.000000 5 H 2.785668 2.161990 3.423648 4.630005 0.000000 6 H 1.107576 2.198597 3.435969 3.862562 2.499432 7 C 2.547687 1.398316 2.434687 3.761450 1.089121 8 C 3.773659 2.434102 1.401228 2.522893 3.899331 9 C 4.283459 2.794890 2.418429 3.784179 3.412066 10 C 3.808539 2.417841 2.799075 4.267707 2.160251 11 H 4.638240 3.422567 2.163665 2.761103 4.987207 12 H 5.369951 3.884207 3.405195 4.665108 4.309194 13 H 4.690427 3.404359 3.887431 5.353490 2.486530 14 S 2.728245 3.020025 2.645300 1.856924 4.866546 15 O 1.438683 2.372772 2.863139 2.689659 3.750436 16 O 3.740819 4.304112 3.848272 2.638909 6.192543 17 H 3.864326 3.431589 2.179809 1.102221 5.556970 18 H 2.774404 2.834413 2.170141 1.105181 4.935412 19 H 1.105014 2.191026 2.846511 2.778792 3.577841 6 7 8 9 10 6 H 0.000000 7 C 2.713001 0.000000 8 C 4.611199 2.810242 0.000000 9 C 4.861518 2.425189 1.396733 0.000000 10 C 4.089766 1.398104 2.427085 1.399655 0.000000 11 H 5.560816 3.898167 1.088041 2.158964 3.412671 12 H 5.929708 3.410613 2.155853 1.089578 2.159435 13 H 4.783686 2.158128 3.411308 2.159681 1.088720 14 S 3.593193 4.214255 3.686083 4.683141 4.901651 15 O 1.999433 3.430097 4.113909 4.773348 4.498004 16 O 4.565031 5.584587 4.884694 6.016558 6.314260 17 H 4.959752 4.603933 2.689319 4.072078 4.853132 18 H 3.855812 4.187523 3.306425 4.520468 4.872839 19 H 1.802390 3.330174 4.204751 4.892280 4.546833 11 12 13 14 15 11 H 0.000000 12 H 2.483694 0.000000 13 H 4.308582 2.484504 0.000000 14 S 4.038410 5.574502 5.896303 0.000000 15 O 4.821273 5.798725 5.391639 1.698276 0.000000 16 O 5.037687 6.873094 7.329641 1.456754 2.677826 17 H 2.469739 4.765100 5.921658 2.453133 3.670811 18 H 3.553260 5.436652 5.951519 2.475473 2.960235 19 H 4.947864 5.971508 5.464304 3.082239 2.088518 16 17 18 19 16 O 0.000000 17 H 2.908090 0.000000 18 H 2.857678 1.748716 0.000000 19 H 3.753784 3.836923 2.347559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057559 0.7349523 0.6071375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1152848973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000354 -0.000194 0.000074 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721716564120E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668947 0.000087170 -0.001483816 2 6 -0.001144860 -0.000402063 -0.002542330 3 6 -0.000195086 -0.000610222 -0.002239741 4 6 0.000447777 -0.001803567 -0.001249798 5 1 -0.000060112 -0.000007862 -0.000035500 6 1 -0.000039268 -0.000016289 -0.000188736 7 6 -0.000508434 -0.000143892 -0.000465465 8 6 0.000440854 -0.000358909 -0.000812561 9 6 0.001433804 0.000023352 0.001826370 10 6 0.000951982 0.000134150 0.002202408 11 1 0.000046410 -0.000033919 -0.000085931 12 1 0.000201324 0.000040835 0.000327709 13 1 0.000135839 0.000038083 0.000396820 14 16 0.002062470 -0.002746759 0.000222013 15 8 -0.004003807 0.000971809 0.001794079 16 8 0.000571772 0.005178687 0.002635004 17 1 0.000087415 -0.000160214 -0.000178553 18 1 0.000108142 -0.000257849 -0.000052245 19 1 0.000132724 0.000067460 -0.000069724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178687 RMS 0.001326944 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004412630 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 5.64453 # 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 -0.270263 1.702294 0.605038 2 6 0 0.886100 0.765950 0.388342 3 6 0 0.616518 -0.613976 0.515019 4 6 0 -0.765247 -1.011252 0.866537 5 1 0 2.339090 2.258777 -0.189483 6 1 0 -0.050713 2.754025 0.335056 7 6 0 2.125053 1.194871 -0.096915 8 6 0 1.592557 -1.552875 0.156781 9 6 0 2.806211 -1.116061 -0.379035 10 6 0 3.072974 0.251843 -0.506001 11 1 0 1.396184 -2.617130 0.269349 12 1 0 3.547625 -1.845494 -0.703686 13 1 0 4.019216 0.583158 -0.930612 14 16 0 -1.803148 -0.272757 -0.480086 15 8 0 -1.304631 1.345952 -0.327190 16 8 0 -3.180950 -0.519789 -0.075932 17 1 0 -0.930569 -2.100623 0.900815 18 1 0 -1.086539 -0.646375 1.859236 19 1 0 -0.671302 1.669873 1.634538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503620 0.000000 3 C 2.481852 1.411707 0.000000 4 C 2.770689 2.472663 1.480090 0.000000 5 H 2.783821 2.161850 3.422906 4.630893 0.000000 6 H 1.107804 2.198385 3.438170 3.869152 2.496311 7 C 2.547107 1.398018 2.433530 3.761522 1.089164 8 C 3.777189 2.435088 1.400899 2.521180 3.899475 9 C 4.286749 2.796008 2.417887 3.783880 3.412282 10 C 3.809914 2.417968 2.797552 4.267458 2.160221 11 H 4.641891 3.423387 2.163529 2.758126 4.987391 12 H 5.373624 3.885342 3.404889 4.665022 4.309293 13 H 4.691515 3.404330 3.886043 5.353780 2.485919 14 S 2.725446 3.010836 2.638456 1.853647 4.863255 15 O 1.437341 2.376488 2.870793 2.696726 3.758845 16 O 3.724711 4.290637 3.844328 2.639205 6.180952 17 H 3.871132 3.432223 2.180008 1.102377 5.557319 18 H 2.784881 2.837163 2.169878 1.105357 4.936810 19 H 1.105329 2.189881 2.850924 2.790534 3.568798 6 7 8 9 10 6 H 0.000000 7 C 2.711368 0.000000 8 C 4.613188 2.810342 0.000000 9 C 4.863076 2.425691 1.396732 0.000000 10 C 4.089707 1.398287 2.426503 1.399444 0.000000 11 H 5.563014 3.898301 1.088059 2.159117 3.412301 12 H 5.931492 3.411115 2.155996 1.089572 2.159444 13 H 4.783189 2.158030 3.410825 2.159390 1.088778 14 S 3.591224 4.210881 3.684442 4.686957 4.904328 15 O 1.998387 3.440725 4.126879 4.791996 4.515803 16 O 4.548093 5.576214 4.889559 6.024409 6.316006 17 H 4.966068 4.603539 2.686965 4.070738 4.851967 18 H 3.867658 4.187008 3.301159 4.514860 4.868540 19 H 1.802544 3.323124 4.206534 4.889683 4.540078 11 12 13 14 15 11 H 0.000000 12 H 2.484134 0.000000 13 H 4.308369 2.484400 0.000000 14 S 4.036516 5.581601 5.902159 0.000000 15 O 4.832834 5.819921 5.411961 1.700622 0.000000 16 O 5.046604 6.886602 7.334122 1.456950 2.657949 17 H 2.465626 4.763795 5.920910 2.451403 3.677880 18 H 3.546199 5.429727 5.946741 2.474984 2.966040 19 H 4.951427 5.968622 5.455446 3.086507 2.086722 16 17 18 19 16 O 0.000000 17 H 2.918438 0.000000 18 H 2.854375 1.748637 0.000000 19 H 3.744150 3.849962 2.363878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125443 0.7348017 0.6062853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1160849917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000393 -0.000192 0.000040 Rot= 1.000000 -0.000014 0.000093 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728317186991E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495793 -0.000090892 -0.001293833 2 6 -0.000821012 -0.000418741 -0.002126437 3 6 -0.000017451 -0.000590422 -0.001855918 4 6 0.000421539 -0.001477886 -0.001191064 5 1 -0.000057691 -0.000007443 -0.000056391 6 1 -0.000033985 -0.000028630 -0.000163896 7 6 -0.000345994 -0.000140277 -0.000492817 8 6 0.000621455 -0.000284117 -0.000680766 9 6 0.001463663 0.000088608 0.001669022 10 6 0.000999385 0.000204046 0.001966805 11 1 0.000062696 -0.000028113 -0.000083590 12 1 0.000189273 0.000046010 0.000294576 13 1 0.000122097 0.000043215 0.000355654 14 16 0.000683094 -0.001924963 0.000155274 15 8 -0.003240243 0.000546427 0.001471356 16 8 0.000162880 0.004361354 0.002324327 17 1 0.000073092 -0.000128863 -0.000165031 18 1 0.000095785 -0.000210861 -0.000057907 19 1 0.000117210 0.000041549 -0.000069363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361354 RMS 0.001092888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005348586 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.91333 # 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 -0.272468 1.701412 0.598218 2 6 0 0.882094 0.763520 0.377230 3 6 0 0.616626 -0.617170 0.505191 4 6 0 -0.762953 -1.018906 0.859706 5 1 0 2.335370 2.258595 -0.193485 6 1 0 -0.052571 2.752334 0.324539 7 6 0 2.123403 1.194342 -0.099599 8 6 0 1.596289 -1.554414 0.153376 9 6 0 2.814631 -1.115339 -0.369910 10 6 0 3.078799 0.253016 -0.495485 11 1 0 1.400760 -2.619034 0.264124 12 1 0 3.561591 -1.843211 -0.685204 13 1 0 4.029265 0.586490 -0.908926 14 16 0 -1.802706 -0.276133 -0.479798 15 8 0 -1.316993 1.347661 -0.321732 16 8 0 -3.181411 -0.502911 -0.066372 17 1 0 -0.926057 -2.108841 0.889780 18 1 0 -1.080628 -0.659416 1.855730 19 1 0 -0.664256 1.672095 1.631688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503825 0.000000 3 C 2.484948 1.411791 0.000000 4 C 2.776523 2.473057 1.479970 0.000000 5 H 2.781738 2.161706 3.422317 4.631504 0.000000 6 H 1.108012 2.198125 3.440061 3.874700 2.492867 7 C 2.546422 1.397791 2.432637 3.761620 1.089210 8 C 3.780283 2.435775 1.400692 2.520257 3.899434 9 C 4.289701 2.796967 2.417684 3.784225 3.412366 10 C 3.811171 2.418213 2.796582 4.267714 2.160147 11 H 4.645165 3.423956 2.163431 2.756226 4.987400 12 H 5.376944 3.886324 3.404854 4.665609 4.309317 13 H 4.692488 3.404441 3.885181 5.354505 2.485371 14 S 2.722945 3.003919 2.634327 1.851234 4.861121 15 O 1.436134 2.380285 2.878063 2.702480 3.766431 16 O 3.709807 4.279335 3.842503 2.640608 6.170652 17 H 3.876882 3.432576 2.180106 1.102481 5.557415 18 H 2.794274 2.839540 2.169427 1.105538 4.937926 19 H 1.105630 2.188692 2.854889 2.801283 3.559915 6 7 8 9 10 6 H 0.000000 7 C 2.709630 0.000000 8 C 4.614771 2.810249 0.000000 9 C 4.864359 2.426002 1.396772 0.000000 10 C 4.089560 1.398428 2.426037 1.399267 0.000000 11 H 5.564836 3.898248 1.088077 2.159196 3.411962 12 H 5.933024 3.411458 2.156161 1.089568 2.159456 13 H 4.782646 2.157963 3.410474 2.159189 1.088819 14 S 3.589087 4.209653 3.686201 4.694267 4.910125 15 O 1.997382 3.450967 4.139442 4.810302 4.533368 16 O 4.532005 5.569814 4.896976 6.034876 6.320268 17 H 4.971267 4.603161 2.685500 4.070210 4.851412 18 H 3.878335 4.186352 3.296197 4.509365 4.864316 19 H 1.802696 3.316119 4.207829 4.886597 4.533112 11 12 13 14 15 11 H 0.000000 12 H 2.484414 0.000000 13 H 4.308186 2.484395 0.000000 14 S 4.037920 5.592281 5.911020 0.000000 15 O 4.843973 5.840750 5.432003 1.702237 0.000000 16 O 5.058014 6.902712 7.341019 1.457113 2.639295 17 H 2.462889 4.763414 5.920758 2.450118 3.683477 18 H 3.539858 5.422906 5.941937 2.474469 2.970786 19 H 4.954625 5.965161 5.446320 3.090313 2.084988 16 17 18 19 16 O 0.000000 17 H 2.929140 0.000000 18 H 2.851713 1.748652 0.000000 19 H 3.734987 3.861922 2.378971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205924 0.7339896 0.6050468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0946338847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000437 -0.000191 0.000016 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733901203524E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327110 -0.000192797 -0.001110603 2 6 -0.000557740 -0.000410819 -0.001789062 3 6 0.000076352 -0.000551214 -0.001609329 4 6 0.000361338 -0.001217092 -0.001183815 5 1 -0.000048635 -0.000007224 -0.000059318 6 1 -0.000025528 -0.000033779 -0.000137762 7 6 -0.000191407 -0.000124588 -0.000458605 8 6 0.000724279 -0.000213121 -0.000540192 9 6 0.001430605 0.000140675 0.001541144 10 6 0.000991538 0.000253180 0.001727829 11 1 0.000074256 -0.000021910 -0.000070996 12 1 0.000173511 0.000050056 0.000269511 13 1 0.000106194 0.000045281 0.000311251 14 16 -0.000384244 -0.001273600 0.000172728 15 8 -0.002494927 0.000267148 0.001136185 16 8 -0.000157151 0.003551839 0.002092931 17 1 0.000059437 -0.000103940 -0.000161278 18 1 0.000085848 -0.000179623 -0.000064209 19 1 0.000103384 0.000021529 -0.000066410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551839 RMS 0.000911231 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006355373 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26875 NET REACTION COORDINATE UP TO THIS POINT = 6.18208 # 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 -0.274012 1.699902 0.591386 2 6 0 0.878950 0.760804 0.366274 3 6 0 0.617179 -0.620572 0.495065 4 6 0 -0.760689 -1.026343 0.851681 5 1 0 2.331845 2.258520 -0.197934 6 1 0 -0.054025 2.750110 0.314311 7 6 0 2.122413 1.193869 -0.102365 8 6 0 1.601109 -1.555792 0.150290 9 6 0 2.824120 -1.114214 -0.360034 10 6 0 3.085463 0.254615 -0.484722 11 1 0 1.406766 -2.620838 0.259152 12 1 0 3.576784 -1.840425 -0.665438 13 1 0 4.039905 0.590410 -0.887036 14 16 0 -1.804502 -0.278622 -0.479396 15 8 0 -1.327942 1.348529 -0.317007 16 8 0 -3.183269 -0.487063 -0.056126 17 1 0 -0.921747 -2.116788 0.876931 18 1 0 -1.074472 -0.672656 1.851225 19 1 0 -0.657025 1.673310 1.628504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503961 0.000000 3 C 2.487588 1.411846 0.000000 4 C 2.781550 2.473445 1.479982 0.000000 5 H 2.779490 2.161571 3.421914 4.632039 0.000000 6 H 1.108198 2.197835 3.441610 3.879400 2.489263 7 C 2.545625 1.397630 2.432046 3.761891 1.089255 8 C 3.782880 2.436140 1.400580 2.519991 3.899257 9 C 4.292187 2.797660 2.417740 3.785080 3.412323 10 C 3.812208 2.418496 2.796134 4.268456 2.160051 11 H 4.648031 3.424262 2.163370 2.755244 4.987267 12 H 5.379790 3.887046 3.405007 4.666696 4.309267 13 H 4.693248 3.404624 3.884809 5.355627 2.484939 14 S 2.720943 2.999413 2.632687 1.849432 4.860625 15 O 1.435064 2.383834 2.884495 2.706959 3.773102 16 O 3.696737 4.270505 3.842530 2.642694 6.162371 17 H 3.881780 3.432756 2.180087 1.102563 5.557383 18 H 2.803027 2.841785 2.168770 1.105731 4.939012 19 H 1.105903 2.187489 2.858351 2.811108 3.551294 6 7 8 9 10 6 H 0.000000 7 C 2.707838 0.000000 8 C 4.615968 2.810023 0.000000 9 C 4.865332 2.426115 1.396846 0.000000 10 C 4.089295 1.398521 2.425721 1.399122 0.000000 11 H 5.566331 3.898056 1.088092 2.159213 3.411687 12 H 5.934281 3.411625 2.156321 1.089567 2.159455 13 H 4.782029 2.157927 3.410272 2.159076 1.088841 14 S 3.587110 4.210824 3.691321 4.704955 4.918956 15 O 1.996461 3.460482 4.151238 4.827688 4.550046 16 O 4.517597 5.565782 4.906634 6.047677 6.326988 17 H 4.975558 4.602866 2.684683 4.070228 4.851328 18 H 3.888283 4.185750 3.291176 4.503738 4.860200 19 H 1.802835 3.309237 4.208489 4.882924 4.525996 11 12 13 14 15 11 H 0.000000 12 H 2.484530 0.000000 13 H 4.308049 2.484461 0.000000 14 S 4.042731 5.606432 5.922709 0.000000 15 O 4.854530 5.860645 5.451005 1.703261 0.000000 16 O 5.071570 6.921066 7.350211 1.457259 2.622917 17 H 2.461238 4.763618 5.921021 2.449027 3.687669 18 H 3.533646 5.415852 5.937193 2.473863 2.975007 19 H 4.957224 5.961010 5.437074 3.093539 2.083417 16 17 18 19 16 O 0.000000 17 H 2.939571 0.000000 18 H 2.849466 1.748739 0.000000 19 H 3.726540 3.872955 2.393203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296943 0.7325680 0.6034375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0514214390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000480 -0.000193 -0.000002 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738666491641E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 -0.000186770 -0.000242133 -0.000948111 2 6 -0.000352767 -0.000381955 -0.001508577 3 6 0.000123231 -0.000497320 -0.001433445 4 6 0.000297099 -0.001015305 -0.001194061 5 1 -0.000036648 -0.000006783 -0.000052177 6 1 -0.000017164 -0.000034017 -0.000113628 7 6 -0.000058147 -0.000105034 -0.000387115 8 6 0.000762505 -0.000150471 -0.000414765 9 6 0.001350932 0.000171096 0.001425940 10 6 0.000947914 0.000276695 0.001508831 11 1 0.000079461 -0.000016121 -0.000056087 12 1 0.000154800 0.000052345 0.000248254 13 1 0.000091207 0.000044601 0.000268683 14 16 -0.001152219 -0.000758200 0.000198998 15 8 -0.001842081 0.000095709 0.000807113 16 8 -0.000375976 0.002804116 0.001945762 17 1 0.000048311 -0.000083867 -0.000163027 18 1 0.000076883 -0.000160078 -0.000070865 19 1 0.000089428 0.000006720 -0.000061722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804116 RMS 0.000778551 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007304850 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26871 NET REACTION COORDINATE UP TO THIS POINT = 6.45079 # 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 -0.274881 1.697942 0.584645 2 6 0 0.876670 0.757954 0.355639 3 6 0 0.618038 -0.624017 0.484613 4 6 0 -0.758542 -1.033552 0.842347 5 1 0 2.328887 2.258558 -0.202161 6 1 0 -0.054990 2.747571 0.304674 7 6 0 2.122176 1.193488 -0.104920 8 6 0 1.606748 -1.556969 0.147600 9 6 0 2.834331 -1.112757 -0.349537 10 6 0 3.092739 0.256545 -0.473886 11 1 0 1.413881 -2.622473 0.254716 12 1 0 3.592728 -1.837265 -0.644625 13 1 0 4.050831 0.594706 -0.865415 14 16 0 -1.808413 -0.280175 -0.478885 15 8 0 -1.337136 1.348751 -0.313379 16 8 0 -3.186316 -0.472823 -0.044964 17 1 0 -0.917668 -2.124480 0.861897 18 1 0 -1.068237 -0.686397 1.845674 19 1 0 -0.649896 1.673548 1.624986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504024 0.000000 3 C 2.489740 1.411867 0.000000 4 C 2.785928 2.473923 1.480089 0.000000 5 H 2.777222 2.161455 3.421681 4.632623 0.000000 6 H 1.108358 2.197535 3.442811 3.883422 2.485736 7 C 2.544770 1.397530 2.431729 3.762387 1.089293 8 C 3.784967 2.436219 1.400544 2.520165 3.898982 9 C 4.294173 2.798083 2.417980 3.786238 3.412178 10 C 3.813001 2.418778 2.796115 4.269565 2.159944 11 H 4.650457 3.424335 2.163341 2.754887 4.987027 12 H 5.382118 3.887501 3.405280 4.668040 4.309157 13 H 4.693781 3.404838 3.884834 5.357028 2.484633 14 S 2.719516 2.997301 2.633290 1.848097 4.861995 15 O 1.434144 2.386957 2.889863 2.710321 3.778868 16 O 3.685795 4.264170 3.844011 2.644963 6.156510 17 H 3.885994 3.432837 2.179936 1.102646 5.557280 18 H 2.811526 2.844119 2.167926 1.105935 4.940328 19 H 1.106138 2.186312 2.861279 2.820056 3.543142 6 7 8 9 10 6 H 0.000000 7 C 2.706102 0.000000 8 C 4.616828 2.809705 0.000000 9 C 4.866035 2.426060 1.396936 0.000000 10 C 4.088956 1.398568 2.425541 1.399009 0.000000 11 H 5.567535 3.897766 1.088104 2.159177 3.411477 12 H 5.935296 3.411638 2.156457 1.089567 2.159441 13 H 4.781391 2.157916 3.410198 2.159036 1.088847 14 S 3.585485 4.214387 3.699460 4.718580 4.930455 15 O 1.995642 3.469063 4.161990 4.843704 4.565355 16 O 4.505374 5.564196 4.917918 6.062217 6.335810 17 H 4.979115 4.602640 2.684206 4.070461 4.851491 18 H 3.897882 4.185394 3.285863 4.497863 4.856256 19 H 1.802960 3.302638 4.208486 4.878737 4.518903 11 12 13 14 15 11 H 0.000000 12 H 2.484501 0.000000 13 H 4.307952 2.484571 0.000000 14 S 4.050643 5.623551 5.936797 0.000000 15 O 4.864303 5.879114 5.468411 1.703788 0.000000 16 O 5.086513 6.940946 7.361322 1.457401 2.609530 17 H 2.460241 4.764008 5.921450 2.447975 3.690604 18 H 3.527102 5.408391 5.932629 2.473146 2.979202 19 H 4.959094 5.956241 5.427968 3.096041 2.082079 16 17 18 19 16 O 0.000000 17 H 2.949090 0.000000 18 H 2.847171 1.748877 0.000000 19 H 3.718746 3.883172 2.406876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395154 0.7306437 0.6015171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9889893453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000512 -0.000198 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742800390957E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085960 -0.000257834 -0.000814263 2 6 -0.000202557 -0.000340796 -0.001272745 3 6 0.000144565 -0.000436778 -0.001291798 4 6 0.000240045 -0.000860462 -0.001203141 5 1 -0.000024742 -0.000005948 -0.000040684 6 1 -0.000010418 -0.000031401 -0.000093186 7 6 0.000044689 -0.000086188 -0.000297896 8 6 0.000751966 -0.000099723 -0.000316455 9 6 0.001241556 0.000181103 0.001312824 10 6 0.000884748 0.000277782 0.001324616 11 1 0.000078885 -0.000011236 -0.000043308 12 1 0.000134957 0.000052484 0.000227685 13 1 0.000078726 0.000041981 0.000231616 14 16 -0.001646663 -0.000366366 0.000204087 15 8 -0.001318624 -0.000001506 0.000501966 16 8 -0.000494028 0.002163343 0.001870769 17 1 0.000039846 -0.000067073 -0.000166450 18 1 0.000068156 -0.000147774 -0.000077521 19 1 0.000074853 -0.000003608 -0.000056117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163343 RMS 0.000686431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008083000 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26872 NET REACTION COORDINATE UP TO THIS POINT = 6.71951 # 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 -0.275195 1.695703 0.578051 2 6 0 0.875167 0.755121 0.345516 3 6 0 0.619096 -0.627362 0.473959 4 6 0 -0.756554 -1.040505 0.831773 5 1 0 2.326707 2.258694 -0.205669 6 1 0 -0.055509 2.744905 0.295792 7 6 0 2.122674 1.193207 -0.107012 8 6 0 1.612871 -1.557937 0.145280 9 6 0 2.844852 -1.111079 -0.338678 10 6 0 3.100364 0.258677 -0.463086 11 1 0 1.421632 -2.623901 0.250829 12 1 0 3.608841 -1.833898 -0.623291 13 1 0 4.061770 0.599157 -0.844334 14 16 0 -1.814092 -0.280837 -0.478337 15 8 0 -1.344503 1.348519 -0.311121 16 8 0 -3.190169 -0.460493 -0.032694 17 1 0 -0.913826 -2.131897 0.844654 18 1 0 -1.062149 -0.700743 1.839112 19 1 0 -0.643239 1.672919 1.621122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504028 0.000000 3 C 2.491430 1.411853 0.000000 4 C 2.789788 2.474517 1.480247 0.000000 5 H 2.775080 2.161367 3.421571 4.633303 0.000000 6 H 1.108493 2.197242 3.443692 3.886910 2.482503 7 C 2.543931 1.397488 2.431613 3.763075 1.089323 8 C 3.786589 2.436090 1.400567 2.520552 3.898640 9 C 4.295708 2.798299 2.418336 3.787487 3.411969 10 C 3.813582 2.419048 2.796392 4.270873 2.159832 11 H 4.652448 3.424234 2.163336 2.754838 4.986711 12 H 5.383961 3.887747 3.405622 4.669406 4.309012 13 H 4.694130 3.405070 3.885132 5.358551 2.484431 14 S 2.718615 2.997341 2.635783 1.847124 4.865160 15 O 1.433382 2.389609 2.894163 2.712808 3.783824 16 O 3.676856 4.260014 3.846433 2.646922 6.153034 17 H 3.889660 3.432857 2.179654 1.102741 5.557115 18 H 2.820023 2.846676 2.166937 1.106147 4.942039 19 H 1.106334 2.185197 2.863698 2.828176 3.535659 6 7 8 9 10 6 H 0.000000 7 C 2.704532 0.000000 8 C 4.617423 2.809331 0.000000 9 C 4.866545 2.425891 1.397023 0.000000 10 C 4.088613 1.398576 2.425455 1.398927 0.000000 11 H 5.568487 3.897413 1.088115 2.159098 3.411316 12 H 5.936128 3.411540 2.156560 1.089565 2.159418 13 H 4.780806 2.157924 3.410205 2.159048 1.088842 14 S 3.584271 4.220048 3.709981 4.734402 4.944005 15 O 1.994929 3.476650 4.171552 4.858094 4.579049 16 O 4.495395 5.564759 4.930036 6.077694 6.346121 17 H 4.982083 4.602425 2.683795 4.070627 4.851676 18 H 3.907385 4.185396 3.280180 4.491748 4.852538 19 H 1.803076 3.296490 4.207918 4.874243 4.512047 11 12 13 14 15 11 H 0.000000 12 H 2.484366 0.000000 13 H 4.307879 2.484706 0.000000 14 S 4.060978 5.642801 5.952654 0.000000 15 O 4.873132 5.895833 5.483944 1.703901 0.000000 16 O 5.101904 6.961435 7.373753 1.457553 2.599333 17 H 2.459484 4.764261 5.921816 2.446877 3.692506 18 H 3.519992 5.400520 5.928337 2.472308 2.983740 19 H 4.960248 5.951079 5.419276 3.097706 2.081002 16 17 18 19 16 O 0.000000 17 H 2.957206 0.000000 18 H 2.844266 1.749042 0.000000 19 H 3.711254 3.892652 2.420181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2496801 0.7283688 0.5993830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9122698364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000524 -0.000204 -0.000036 Rot= 1.000000 -0.000052 0.000113 -0.000055 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) = -0.746460874915E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.81D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023838 -0.000253828 -0.000710433 2 6 -0.000099993 -0.000296030 -0.001075371 3 6 0.000150940 -0.000377195 -0.001168952 4 6 0.000193182 -0.000741699 -0.001200153 5 1 -0.000014654 -0.000004770 -0.000028080 6 1 -0.000005681 -0.000027595 -0.000076906 7 6 0.000115086 -0.000069381 -0.000204406 8 6 0.000709106 -0.000061965 -0.000248325 9 6 0.001118261 0.000177342 0.001198809 10 6 0.000813140 0.000264493 0.001178774 11 1 0.000074267 -0.000007479 -0.000034358 12 1 0.000116026 0.000050535 0.000206684 13 1 0.000068762 0.000038354 0.000201629 14 16 -0.001917314 -0.000088030 0.000187149 15 8 -0.000925181 -0.000054112 0.000233668 16 8 -0.000525615 0.001653504 0.001842836 17 1 0.000033620 -0.000052710 -0.000168641 18 1 0.000059687 -0.000139166 -0.000083357 19 1 0.000060199 -0.000010266 -0.000050567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917314 RMS 0.000622366 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008675294 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.98832 # 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 -0.275144 1.693327 0.571598 2 6 0 0.874286 0.752413 0.336037 3 6 0 0.620268 -0.630511 0.463271 4 6 0 -0.754736 -1.047194 0.820159 5 1 0 2.325346 2.258912 -0.208136 6 1 0 -0.055703 2.742247 0.287669 7 6 0 2.123796 1.193024 -0.108459 8 6 0 1.619159 -1.558714 0.143221 9 6 0 2.855312 -1.109285 -0.327747 10 6 0 3.108099 0.260904 -0.452349 11 1 0 1.429559 -2.625124 0.247313 12 1 0 3.624610 -1.830461 -0.602022 13 1 0 4.072520 0.603602 -0.823837 14 16 0 -1.821076 -0.280746 -0.477823 15 8 0 -1.350185 1.347979 -0.310365 16 8 0 -3.194387 -0.450031 -0.019218 17 1 0 -0.910212 -2.139018 0.825475 18 1 0 -1.056394 -0.715646 1.831653 19 1 0 -0.637380 1.671593 1.616891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503994 0.000000 3 C 2.492734 1.411805 0.000000 4 C 2.793250 2.475211 1.480415 0.000000 5 H 2.773161 2.161305 3.421527 4.634073 0.000000 6 H 1.108604 2.196966 3.444310 3.889994 2.479683 7 C 2.543166 1.397494 2.431615 3.763888 1.089347 8 C 3.787831 2.435841 1.400634 2.520967 3.898259 9 C 4.296884 2.798392 2.418752 3.788667 3.411734 10 C 3.814005 2.419309 2.796835 4.272223 2.159717 11 H 4.654051 3.424026 2.163347 2.754843 4.986349 12 H 5.385401 3.887863 3.405995 4.670629 4.308852 13 H 4.694350 3.405313 3.885580 5.360061 2.484302 14 S 2.718116 2.999126 2.639725 1.846423 4.869847 15 O 1.432772 2.391821 2.897520 2.714682 3.788110 16 O 3.669472 4.257484 3.849280 2.648217 6.151545 17 H 3.892896 3.432835 2.179255 1.102852 5.556886 18 H 2.828647 2.849489 2.165851 1.106364 4.944179 19 H 1.106492 2.184173 2.865693 2.835552 3.528939 6 7 8 9 10 6 H 0.000000 7 C 2.703188 0.000000 8 C 4.617823 2.808926 0.000000 9 C 4.866934 2.425661 1.397094 0.000000 10 C 4.088316 1.398556 2.425419 1.398873 0.000000 11 H 5.569228 3.897024 1.088124 2.158989 3.411185 12 H 5.936827 3.411379 2.156633 1.089559 2.159397 13 H 4.780321 2.157941 3.410248 2.159093 1.088831 14 S 3.583435 4.227344 3.722111 4.751590 4.958911 15 O 1.994320 3.483291 4.179905 4.870797 4.591098 16 O 4.487333 5.566925 4.942245 6.093329 6.357228 17 H 4.984593 4.602167 2.683271 4.070559 4.851730 18 H 3.916924 4.185769 3.274164 4.485466 4.849053 19 H 1.803186 3.290889 4.206965 4.869682 4.505597 11 12 13 14 15 11 H 0.000000 12 H 2.484172 0.000000 13 H 4.307816 2.484852 0.000000 14 S 4.072905 5.663262 5.969612 0.000000 15 O 4.880935 5.910679 5.497589 1.703680 0.000000 16 O 5.116927 6.981687 7.386845 1.457724 2.592043 17 H 2.458678 4.764196 5.921977 2.445697 3.693624 18 H 3.512293 5.392345 5.924340 2.471347 2.988830 19 H 4.960822 5.945798 5.411184 3.098482 2.080176 16 17 18 19 16 O 0.000000 17 H 2.963720 0.000000 18 H 2.840297 1.749215 0.000000 19 H 3.703570 3.901479 2.433230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2598727 0.7259029 0.5971424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8273744044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000518 -0.000209 -0.000055 Rot= 1.000000 -0.000070 0.000117 -0.000055 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) = -0.749764580654E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.98D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.44D-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 0.000007743 -0.000239717 -0.000632899 2 6 -0.000034705 -0.000253666 -0.000911313 3 6 0.000147808 -0.000323298 -0.001059801 4 6 0.000156039 -0.000650197 -0.001180761 5 1 -0.000006969 -0.000003420 -0.000015908 6 1 -0.000002754 -0.000023714 -0.000064491 7 6 0.000157324 -0.000054520 -0.000114741 8 6 0.000648940 -0.000035699 -0.000207517 9 6 0.000993257 0.000166965 0.001085553 10 6 0.000739852 0.000245398 0.001066604 11 1 0.000067516 -0.000004804 -0.000029264 12 1 0.000099259 0.000047071 0.000185532 13 1 0.000060551 0.000034504 0.000178450 14 16 -0.002026665 0.000092361 0.000160317 15 8 -0.000639464 -0.000084342 0.000007310 16 8 -0.000495002 0.001273816 0.001834581 17 1 0.000029099 -0.000040546 -0.000168180 18 1 0.000051870 -0.000132084 -0.000087583 19 1 0.000046301 -0.000014108 -0.000045889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026665 RMS 0.000574871 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 = 0.000000016 at pt 24 Maximum DWI gradient std dev = 0.009164642 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 7.25721 # 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 -0.274917 1.690911 0.565242 2 6 0 0.873851 0.749885 0.327261 3 6 0 0.621483 -0.633431 0.452677 4 6 0 -0.753078 -1.053636 0.807764 5 1 0 2.324725 2.259208 -0.209383 6 1 0 -0.055708 2.739671 0.280194 7 6 0 2.125393 1.192936 -0.109155 8 6 0 1.625368 -1.559332 0.141274 9 6 0 2.865452 -1.107444 -0.316983 10 6 0 3.115761 0.263164 -0.441649 11 1 0 1.437317 -2.626167 0.243898 12 1 0 3.639694 -1.827033 -0.581295 13 1 0 4.082957 0.607965 -0.803817 14 16 0 -1.828922 -0.280095 -0.477384 15 8 0 -1.354421 1.347205 -0.311124 16 8 0 -3.198594 -0.441141 -0.004548 17 1 0 -0.906798 -2.145845 0.804779 18 1 0 -1.051068 -0.730987 1.823458 19 1 0 -0.632530 1.669762 1.612271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503939 0.000000 3 C 2.493746 1.411730 0.000000 4 C 2.796425 2.475978 1.480567 0.000000 5 H 2.771488 2.161268 3.421508 4.634911 0.000000 6 H 1.108694 2.196712 3.444729 3.892792 2.477295 7 C 2.542494 1.397538 2.431670 3.764761 1.089364 8 C 3.788788 2.435540 1.400732 2.521298 3.897860 9 C 4.297793 2.798428 2.419186 3.789685 3.411496 10 C 3.814313 2.419562 2.797342 4.273512 2.159602 11 H 4.655338 3.423766 2.163371 2.754747 4.985965 12 H 5.386526 3.887913 3.406374 4.671625 4.308692 13 H 4.694482 3.405561 3.886083 5.361469 2.484218 14 S 2.717878 3.002215 2.644682 1.845917 4.875722 15 O 1.432299 2.393642 2.900088 2.716166 3.791862 16 O 3.663085 4.255990 3.852145 2.648688 6.151496 17 H 3.895811 3.432781 2.178764 1.102977 5.556595 18 H 2.837448 2.852525 2.164713 1.106586 4.946684 19 H 1.106619 2.183256 2.867386 2.842298 3.522958 6 7 8 9 10 6 H 0.000000 7 C 2.702070 0.000000 8 C 4.618089 2.808509 0.000000 9 C 4.867246 2.425413 1.397144 0.000000 10 C 4.088075 1.398520 2.425399 1.398842 0.000000 11 H 5.569799 3.896620 1.088133 2.158861 3.411067 12 H 5.937419 3.411193 2.156682 1.089551 2.159382 13 H 4.779937 2.157963 3.410296 2.159155 1.088817 14 S 3.582903 4.235802 3.735144 4.769421 4.974564 15 O 1.993809 3.489083 4.187095 4.881871 4.601599 16 O 4.480667 5.570098 4.954011 6.108538 6.368530 17 H 4.986763 4.601838 2.682554 4.070196 4.851585 18 H 3.926560 4.186452 3.267906 4.479100 4.845772 19 H 1.803292 3.285850 4.205827 4.865262 4.499644 11 12 13 14 15 11 H 0.000000 12 H 2.483953 0.000000 13 H 4.307752 2.484998 0.000000 14 S 4.085660 5.684151 5.987113 0.000000 15 O 4.887693 5.923679 5.509475 1.703202 0.000000 16 O 5.131056 7.001108 7.400030 1.457913 2.587111 17 H 2.457676 4.763762 5.921883 2.444438 3.694185 18 H 3.504108 5.383995 5.920606 2.470270 2.994552 19 H 4.961020 5.940640 5.403769 3.098378 2.079571 16 17 18 19 16 O 0.000000 17 H 2.968729 0.000000 18 H 2.835046 1.749384 0.000000 19 H 3.695226 3.909746 2.446092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2698858 0.7233780 0.5948866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7399468072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000498 -0.000211 -0.000073 Rot= 1.000000 -0.000089 0.000119 -0.000053 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) = -0.752789751055E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.68D-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 0.000018692 -0.000221638 -0.000575617 2 6 0.000004433 -0.000216480 -0.000774950 3 6 0.000138820 -0.000277016 -0.000962588 4 6 0.000127006 -0.000578908 -0.001145568 5 1 -0.000001556 -0.000002082 -0.000004791 6 1 -0.000001220 -0.000020310 -0.000055264 7 6 0.000178312 -0.000041136 -0.000032969 8 6 0.000582774 -0.000018020 -0.000188127 9 6 0.000874423 0.000155103 0.000975820 10 6 0.000668867 0.000226214 0.000980088 11 1 0.000060106 -0.000002985 -0.000027277 12 1 0.000084963 0.000042877 0.000164955 13 1 0.000053399 0.000030924 0.000160800 14 16 -0.002032382 0.000194972 0.000135576 15 8 -0.000433067 -0.000105876 -0.000178618 16 8 -0.000428172 0.001006321 0.001825711 17 1 0.000025804 -0.000030513 -0.000164911 18 1 0.000045048 -0.000125498 -0.000089871 19 1 0.000033751 -0.000015949 -0.000042399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032382 RMS 0.000536441 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009645403 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 7.52619 # 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 -0.274661 1.688509 0.558925 2 6 0 0.873713 0.747551 0.319192 3 6 0 0.622694 -0.636125 0.442256 4 6 0 -0.751560 -1.059868 0.794838 5 1 0 2.324718 2.259586 -0.209327 6 1 0 -0.055639 2.737203 0.273211 7 6 0 2.127324 1.192945 -0.109052 8 6 0 1.631344 -1.559821 0.139287 9 6 0 2.875120 -1.105584 -0.306559 10 6 0 3.123233 0.265434 -0.430941 11 1 0 1.444700 -2.627064 0.240316 12 1 0 3.653916 -1.823645 -0.561438 13 1 0 4.093021 0.612236 -0.784115 14 16 0 -1.837281 -0.279082 -0.477019 15 8 0 -1.357448 1.346214 -0.313343 16 8 0 -3.202534 -0.433421 0.011220 17 1 0 -0.903543 -2.152397 0.783000 18 1 0 -1.046181 -0.746643 1.814702 19 1 0 -0.628798 1.667594 1.607245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503875 0.000000 3 C 2.494551 1.411635 0.000000 4 C 2.799404 2.476795 1.480690 0.000000 5 H 2.770038 2.161249 3.421490 4.635796 0.000000 6 H 1.108766 2.196481 3.445005 3.895401 2.475290 7 C 2.541911 1.397608 2.431738 3.765654 1.089378 8 C 3.789539 2.435228 1.400850 2.521494 3.897457 9 C 4.298505 2.798447 2.419616 3.790511 3.411271 10 C 3.814534 2.419809 2.797853 4.274691 2.159487 11 H 4.656381 3.423488 2.163402 2.754479 4.985575 12 H 5.387408 3.887940 3.406745 4.672372 4.308541 13 H 4.694546 3.405809 3.886588 5.362740 2.484158 14 S 2.717789 3.006230 2.650287 1.845545 4.882492 15 O 1.431937 2.395116 2.901993 2.717425 3.795182 16 O 3.657186 4.255036 3.854769 2.648352 6.152352 17 H 3.898495 3.432704 2.178207 1.103114 5.556256 18 H 2.846433 2.855724 2.163553 1.106812 4.949451 19 H 1.106718 2.182454 2.868894 2.848530 3.517619 6 7 8 9 10 6 H 0.000000 7 C 2.701145 0.000000 8 C 4.618253 2.808093 0.000000 9 C 4.867495 2.425169 1.397172 0.000000 10 C 4.087873 1.398472 2.425376 1.398829 0.000000 11 H 5.570230 3.896216 1.088141 2.158721 3.410954 12 H 5.937910 3.411004 2.156714 1.089540 2.159376 13 H 4.779624 2.157984 3.410331 2.159224 1.088803 14 S 3.582607 4.245039 3.748531 4.787367 4.990523 15 O 1.993389 3.494118 4.193184 4.891421 4.610685 16 O 4.474868 5.573770 4.965033 6.122962 6.379595 17 H 4.988689 4.601437 2.681635 4.069552 4.851236 18 H 3.936312 4.187357 3.261505 4.472716 4.842647 19 H 1.803392 3.281338 4.204682 4.861133 4.494218 11 12 13 14 15 11 H 0.000000 12 H 2.483733 0.000000 13 H 4.307683 2.485139 0.000000 14 S 4.098656 5.704914 6.004767 0.000000 15 O 4.893415 5.934924 5.519778 1.702533 0.000000 16 O 5.144058 7.019370 7.412899 1.458120 2.583948 17 H 2.456432 4.762985 5.921545 2.443117 3.694358 18 H 3.495591 5.375582 5.917077 2.469096 3.000919 19 H 4.961046 5.935788 5.397032 3.097440 2.079153 16 17 18 19 16 O 0.000000 17 H 2.972521 0.000000 18 H 2.828517 1.749543 0.000000 19 H 3.685875 3.917550 2.458818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796096 0.7208853 0.5926799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6542332540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000470 -0.000212 -0.000091 Rot= 1.000000 -0.000107 0.000120 -0.000051 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) = -0.755587301867E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.20D-08 Max=8.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-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 0.000017348 -0.000203187 -0.000532585 2 6 0.000026616 -0.000185085 -0.000660793 3 6 0.000126757 -0.000238261 -0.000876054 4 6 0.000104336 -0.000522365 -0.001097881 5 1 0.000002003 -0.000000875 0.000005069 6 1 -0.000000654 -0.000017541 -0.000048470 7 6 0.000184839 -0.000028939 0.000039331 8 6 0.000517801 -0.000006124 -0.000183653 9 6 0.000765806 0.000144413 0.000871800 10 6 0.000602402 0.000209601 0.000911519 11 1 0.000052943 -0.000001728 -0.000027448 12 1 0.000072954 0.000038578 0.000145546 13 1 0.000046922 0.000027816 0.000147203 14 16 -0.001977765 0.000240660 0.000119363 15 8 -0.000281827 -0.000125580 -0.000328884 16 8 -0.000345970 0.000826578 0.001805656 17 1 0.000023360 -0.000022435 -0.000159343 18 1 0.000039348 -0.000119045 -0.000090358 19 1 0.000022782 -0.000016482 -0.000040015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977765 RMS 0.000503178 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010177987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 7.79521 # 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 -0.274479 1.686147 0.552600 2 6 0 0.873761 0.745400 0.311807 3 6 0 0.623866 -0.638617 0.432050 4 6 0 -0.750159 -1.065929 0.781596 5 1 0 2.325190 2.260058 -0.207943 6 1 0 -0.055586 2.734842 0.266571 7 6 0 2.129471 1.193054 -0.108136 8 6 0 1.637006 -1.560203 0.137137 9 6 0 2.884246 -1.103713 -0.296589 10 6 0 3.130449 0.267722 -0.420184 11 1 0 1.451607 -2.627842 0.236343 12 1 0 3.667211 -1.820293 -0.542655 13 1 0 4.102682 0.616444 -0.764591 14 16 0 -1.845908 -0.277882 -0.476702 15 8 0 -1.359459 1.344990 -0.316939 16 8 0 -3.206057 -0.426472 0.027942 17 1 0 -0.900407 -2.158704 0.760519 18 1 0 -1.041695 -0.762504 1.805549 19 1 0 -0.626215 1.665223 1.601808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503809 0.000000 3 C 2.495212 1.411527 0.000000 4 C 2.802256 2.477647 1.480785 0.000000 5 H 2.768768 2.161244 3.421464 4.636718 0.000000 6 H 1.108822 2.196272 3.445179 3.897890 2.473596 7 C 2.541395 1.397696 2.431803 3.766550 1.089388 8 C 3.790142 2.434925 1.400981 2.521545 3.897060 9 C 4.299067 2.798466 2.420030 3.791149 3.411064 10 C 3.814679 2.420047 2.798341 4.275748 2.159373 11 H 4.657241 3.423210 2.163440 2.754023 4.985189 12 H 5.388100 3.887962 3.407104 4.672886 4.308401 13 H 4.694550 3.406052 3.887067 5.363874 2.484110 14 S 2.717768 3.010889 2.656265 1.845264 4.889932 15 O 1.431666 2.396268 2.903318 2.718558 3.798140 16 O 3.651380 4.254266 3.857022 2.647326 6.153680 17 H 3.901012 3.432614 2.177605 1.103256 5.555885 18 H 2.855590 2.859023 2.162392 1.107041 4.952368 19 H 1.106795 2.181767 2.870316 2.854349 3.512808 6 7 8 9 10 6 H 0.000000 7 C 2.700368 0.000000 8 C 4.618336 2.807687 0.000000 9 C 4.867675 2.424941 1.397179 0.000000 10 C 4.087681 1.398417 2.425343 1.398830 0.000000 11 H 5.570541 3.895820 1.088149 2.158574 3.410840 12 H 5.938292 3.410822 2.156733 1.089527 2.159379 13 H 4.779341 2.158002 3.410347 2.159294 1.088788 14 S 3.582487 4.254778 3.761892 4.805080 5.006497 15 O 1.993053 3.498474 4.198230 4.899550 4.618489 16 O 4.469487 5.577566 4.975191 6.136429 6.390151 17 H 4.990441 4.600979 2.680536 4.068671 4.850712 18 H 3.946174 4.188400 3.255052 4.466365 4.839633 19 H 1.803485 3.277294 4.203666 4.857392 4.489320 11 12 13 14 15 11 H 0.000000 12 H 2.483520 0.000000 13 H 4.307605 2.485272 0.000000 14 S 4.111490 5.725195 6.022327 0.000000 15 O 4.898123 5.944524 5.528667 1.701725 0.000000 16 O 5.155899 7.036343 7.425190 1.458338 2.582042 17 H 2.454959 4.761924 5.921006 2.441757 3.694254 18 H 3.486897 5.367194 5.913691 2.467851 3.007899 19 H 4.961073 5.931362 5.390942 3.095725 2.078891 16 17 18 19 16 O 0.000000 17 H 2.975452 0.000000 18 H 2.820862 1.749693 0.000000 19 H 3.675299 3.924967 2.471435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889983 0.7184791 0.5905628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5729891322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000438 -0.000210 -0.000107 Rot= 1.000000 -0.000123 0.000121 -0.000050 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) = -0.758191544143E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.58D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.81D-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 0.000009445 -0.000186175 -0.000499075 2 6 0.000038336 -0.000159083 -0.000564301 3 6 0.000113537 -0.000206029 -0.000798935 4 6 0.000086502 -0.000476510 -0.001041853 5 1 0.000004160 0.000000130 0.000013643 6 1 -0.000000713 -0.000015370 -0.000043425 7 6 0.000182220 -0.000017809 0.000101897 8 6 0.000457850 0.000002083 -0.000188376 9 6 0.000668897 0.000135766 0.000774899 10 6 0.000541441 0.000196125 0.000854965 11 1 0.000046470 -0.000000796 -0.000028920 12 1 0.000062905 0.000034534 0.000127640 13 1 0.000040983 0.000025189 0.000136405 14 16 -0.001891371 0.000247951 0.000112954 15 8 -0.000168515 -0.000145963 -0.000448836 16 8 -0.000261748 0.000710867 0.001771395 17 1 0.000021487 -0.000016027 -0.000152190 18 1 0.000034716 -0.000112654 -0.000089399 19 1 0.000013398 -0.000016230 -0.000038488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891371 RMS 0.000473330 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010778005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 8.06427 # 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 -0.274433 1.683831 0.546229 2 6 0 0.873916 0.743416 0.305076 3 6 0 0.624980 -0.640932 0.422081 4 6 0 -0.748858 -1.071856 0.768209 5 1 0 2.326023 2.260635 -0.205247 6 1 0 -0.055610 2.732572 0.260151 7 6 0 2.131747 1.193267 -0.106419 8 6 0 1.642319 -1.560495 0.134734 9 6 0 2.892808 -1.101822 -0.287143 10 6 0 3.137373 0.270041 -0.409356 11 1 0 1.458010 -2.628525 0.231820 12 1 0 3.679578 -1.816964 -0.525062 13 1 0 4.111934 0.620622 -0.745143 14 16 0 -1.854640 -0.276629 -0.476399 15 8 0 -1.360606 1.343499 -0.321815 16 8 0 -3.209091 -0.419952 0.045456 17 1 0 -0.897355 -2.164792 0.737646 18 1 0 -1.037553 -0.778480 1.796138 19 1 0 -0.624767 1.662745 1.595963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503743 0.000000 3 C 2.495773 1.411410 0.000000 4 C 2.805025 2.478528 1.480855 0.000000 5 H 2.767633 2.161249 3.421429 4.637672 0.000000 6 H 1.108865 2.196083 3.445280 3.900306 2.472144 7 C 2.540926 1.397796 2.431861 3.767445 1.089396 8 C 3.790635 2.434638 1.401122 2.521464 3.896674 9 C 4.299510 2.798490 2.420426 3.791621 3.410874 10 C 3.814757 2.420275 2.798799 4.276697 2.159262 11 H 4.657964 3.422939 2.163484 2.753397 4.984812 12 H 5.388640 3.887983 3.407448 4.673198 4.308271 13 H 4.694494 3.406288 3.887516 5.364887 2.484070 14 S 2.717761 3.015993 2.662423 1.845045 4.897875 15 O 1.431468 2.397120 2.904118 2.719620 3.800785 16 O 3.645394 4.253443 3.858857 2.645770 6.155151 17 H 3.903406 3.432520 2.176979 1.103402 5.555503 18 H 2.864891 2.862368 2.161242 1.107272 4.955341 19 H 1.106850 2.181194 2.871723 2.859828 3.508417 6 7 8 9 10 6 H 0.000000 7 C 2.699697 0.000000 8 C 4.618345 2.807294 0.000000 9 C 4.867779 2.424729 1.397170 0.000000 10 C 4.087473 1.398357 2.425300 1.398840 0.000000 11 H 5.570745 3.895436 1.088156 2.158423 3.410726 12 H 5.938557 3.410650 2.156741 1.089514 2.159389 13 H 4.779055 2.158016 3.410345 2.159362 1.088775 14 S 3.582500 4.264828 3.774985 4.822346 5.022304 15 O 1.992793 3.502213 4.202282 4.906356 4.625126 16 O 4.464185 5.581227 4.984474 6.148881 6.400043 17 H 4.992065 4.600486 2.679295 4.067608 4.850057 18 H 3.956129 4.189508 3.248619 4.460084 4.836694 19 H 1.803569 3.273665 4.202873 4.854096 4.484933 11 12 13 14 15 11 H 0.000000 12 H 2.483318 0.000000 13 H 4.307520 2.485396 0.000000 14 S 4.123910 5.744786 6.039643 0.000000 15 O 4.901845 5.952587 5.536285 1.700818 0.000000 16 O 5.166658 7.052014 7.436750 1.458565 2.580997 17 H 2.453294 4.760644 5.920319 2.440381 3.693937 18 H 3.478159 5.358894 5.910399 2.466558 3.015441 19 H 4.961234 5.927437 5.385456 3.093290 2.078762 16 17 18 19 16 O 0.000000 17 H 2.977872 0.000000 18 H 2.812296 1.749835 0.000000 19 H 3.663391 3.932055 2.483958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980401 0.7161883 0.5885581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4977998986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000404 -0.000206 -0.000121 Rot= 1.000000 -0.000139 0.000122 -0.000049 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) = -0.760627368855E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.82D-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 -0.000001450 -0.000171262 -0.000471808 2 6 0.000043741 -0.000137597 -0.000482077 3 6 0.000100432 -0.000179252 -0.000730061 4 6 0.000072245 -0.000438447 -0.000981427 5 1 0.000005302 0.000000910 0.000020989 6 1 -0.000001141 -0.000013705 -0.000039610 7 6 0.000173990 -0.000007791 0.000155067 8 6 0.000404322 0.000007943 -0.000197784 9 6 0.000583753 0.000129226 0.000685829 10 6 0.000486255 0.000185186 0.000806349 11 1 0.000040848 -0.000000013 -0.000031006 12 1 0.000054510 0.000030894 0.000111376 13 1 0.000035528 0.000022961 0.000127491 14 16 -0.001790383 0.000231560 0.000114609 15 8 -0.000081952 -0.000167165 -0.000543052 16 8 -0.000182470 0.000639469 0.001724215 17 1 0.000019998 -0.000010983 -0.000144132 18 1 0.000030981 -0.000106381 -0.000087388 19 1 0.000005492 -0.000015553 -0.000037580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790383 RMS 0.000446151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011426830 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 8.33335 # 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 -0.274562 1.681559 0.539795 2 6 0 0.874126 0.741577 0.298967 3 6 0 0.626025 -0.643097 0.412359 4 6 0 -0.747639 -1.077675 0.754812 5 1 0 2.327117 2.261321 -0.201278 6 1 0 -0.055754 2.730375 0.253859 7 6 0 2.134084 1.193586 -0.103929 8 6 0 1.647278 -1.560705 0.132023 9 6 0 2.900812 -1.099902 -0.278263 10 6 0 3.143987 0.272405 -0.398450 11 1 0 1.463919 -2.629127 0.226650 12 1 0 3.691052 -1.813642 -0.508718 13 1 0 4.120774 0.624804 -0.725716 14 16 0 -1.863369 -0.275423 -0.476076 15 8 0 -1.361008 1.341712 -0.327867 16 8 0 -3.211607 -0.413597 0.063602 17 1 0 -0.894358 -2.170686 0.714618 18 1 0 -1.033696 -0.794502 1.786581 19 1 0 -0.624410 1.660226 1.589725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503678 0.000000 3 C 2.496261 1.411288 0.000000 4 C 2.807741 2.479435 1.480907 0.000000 5 H 2.766594 2.161260 3.421389 4.638656 0.000000 6 H 1.108896 2.195911 3.445324 3.902679 2.470877 7 C 2.540487 1.397902 2.431913 3.768341 1.089402 8 C 3.791045 2.434367 1.401268 2.521273 3.896300 9 C 4.299854 2.798517 2.420803 3.791957 3.410700 10 C 3.814773 2.420492 2.799229 4.277556 2.159153 11 H 4.658582 3.422679 2.163532 2.752626 4.984447 12 H 5.389054 3.888003 3.407778 4.673343 4.308150 13 H 4.694382 3.406513 3.887937 5.365803 2.484035 14 S 2.717735 3.021401 2.668630 1.844870 4.906196 15 O 1.431328 2.397689 2.904429 2.720634 3.803153 16 O 3.639049 4.252417 3.860276 2.643844 6.156526 17 H 3.905701 3.432431 2.176340 1.103547 5.555128 18 H 2.874306 2.865715 2.160112 1.107503 4.958296 19 H 1.106888 2.180730 2.873165 2.865025 3.504357 6 7 8 9 10 6 H 0.000000 7 C 2.699096 0.000000 8 C 4.618282 2.806915 0.000000 9 C 4.867798 2.424532 1.397148 0.000000 10 C 4.087232 1.398292 2.425248 1.398859 0.000000 11 H 5.570853 3.895066 1.088164 2.158270 3.410611 12 H 5.938701 3.410487 2.156742 1.089501 2.159405 13 H 4.778742 2.158024 3.410329 2.159428 1.088761 14 S 3.582610 4.275058 3.787662 4.839042 5.037832 15 O 1.992605 3.505391 4.205392 4.911930 4.630700 16 O 4.458718 5.584579 4.992926 6.160322 6.409186 17 H 4.993591 4.599979 2.677949 4.066412 4.849314 18 H 3.966152 4.190627 3.242261 4.453898 4.833806 19 H 1.803643 3.270398 4.202364 4.851276 4.481038 11 12 13 14 15 11 H 0.000000 12 H 2.483124 0.000000 13 H 4.307429 2.485511 0.000000 14 S 4.135770 5.763574 6.056624 0.000000 15 O 4.904617 5.959219 5.542759 1.699841 0.000000 16 O 5.176457 7.066427 7.447491 1.458797 2.580519 17 H 2.451479 4.759204 5.919533 2.439007 3.693438 18 H 3.469483 5.350728 5.907167 2.465242 3.023481 19 H 4.961617 5.924056 5.380533 3.090193 2.078747 16 17 18 19 16 O 0.000000 17 H 2.980072 0.000000 18 H 2.803042 1.749973 0.000000 19 H 3.650121 3.938854 2.496389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067373 0.7140258 0.5866773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4294591230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 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) = -0.762914204068E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.89D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 -0.000013283 -0.000158478 -0.000448680 2 6 0.000045260 -0.000119887 -0.000411703 3 6 0.000088052 -0.000156838 -0.000668408 4 6 0.000060650 -0.000406186 -0.000919800 5 1 0.000005718 0.000001440 0.000027155 6 1 -0.000001770 -0.000012440 -0.000036654 7 6 0.000162552 0.000000997 0.000199331 8 6 0.000357513 0.000012252 -0.000208726 9 6 0.000509615 0.000124304 0.000605014 10 6 0.000436552 0.000176046 0.000763083 11 1 0.000036067 0.000000710 -0.000033230 12 1 0.000047486 0.000027701 0.000096792 13 1 0.000030553 0.000021032 0.000119843 14 16 -0.001684684 0.000202465 0.000121691 15 8 -0.000015075 -0.000188307 -0.000615205 16 8 -0.000110856 0.000597171 0.001666996 17 1 0.000018758 -0.000007016 -0.000135711 18 1 0.000027960 -0.000100301 -0.000084688 19 1 -0.000001066 -0.000014665 -0.000037099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684684 RMS 0.000421281 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012106326 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 8.60244 # 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 -0.274883 1.679325 0.533287 2 6 0 0.874354 0.739865 0.293443 3 6 0 0.626997 -0.645134 0.402892 4 6 0 -0.746493 -1.083407 0.741500 5 1 0 2.328386 2.262117 -0.196101 6 1 0 -0.056045 2.728231 0.247626 7 6 0 2.136432 1.194007 -0.100707 8 6 0 1.651897 -1.560843 0.128979 9 6 0 2.908282 -1.097948 -0.269964 10 6 0 3.150283 0.274822 -0.387473 11 1 0 1.469368 -2.629660 0.220795 12 1 0 3.701685 -1.810316 -0.493632 13 1 0 4.129203 0.629009 -0.706285 14 16 0 -1.872025 -0.274327 -0.475706 15 8 0 -1.360765 1.339609 -0.334982 16 8 0 -3.213599 -0.407216 0.082233 17 1 0 -0.891399 -2.176403 0.691608 18 1 0 -1.030073 -0.810514 1.776964 19 1 0 -0.625080 1.657713 1.583118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503614 0.000000 3 C 2.496697 1.411165 0.000000 4 C 2.810419 2.480367 1.480950 0.000000 5 H 2.765622 2.161276 3.421349 4.639667 0.000000 6 H 1.108917 2.195755 3.445322 3.905024 2.469751 7 C 2.540063 1.398013 2.431963 3.769241 1.089406 8 C 3.791390 2.434108 1.401418 2.520992 3.895939 9 C 4.300115 2.798543 2.421164 3.792182 3.410538 10 C 3.814733 2.420695 2.799638 4.278344 2.159046 11 H 4.659121 3.422429 2.163583 2.751740 4.984094 12 H 5.389364 3.888021 3.408095 4.673353 4.308037 13 H 4.694217 3.406727 3.888337 5.366643 2.484003 14 S 2.717662 3.027008 2.674798 1.844728 4.914793 15 O 1.431237 2.397993 2.904283 2.721608 3.805279 16 O 3.632238 4.251090 3.861296 2.641682 6.157630 17 H 3.907915 3.432352 2.175700 1.103689 5.554773 18 H 2.883807 2.869033 2.159005 1.107734 4.961179 19 H 1.106911 2.180370 2.874672 2.869983 3.500556 6 7 8 9 10 6 H 0.000000 7 C 2.698543 0.000000 8 C 4.618149 2.806551 0.000000 9 C 4.867728 2.424347 1.397115 0.000000 10 C 4.086943 1.398224 2.425191 1.398882 0.000000 11 H 5.570871 3.894710 1.088171 2.158114 3.410496 12 H 5.938721 3.410332 2.156736 1.089488 2.159424 13 H 4.778387 2.158028 3.410303 2.159492 1.088749 14 S 3.582785 4.285366 3.799841 4.855102 5.053013 15 O 1.992485 3.508058 4.207614 4.916368 4.635308 16 O 4.452924 5.587505 5.000609 6.170784 6.417539 17 H 4.995035 4.599477 2.676531 4.065127 4.848517 18 H 3.976220 4.191719 3.236018 4.447827 4.830954 19 H 1.803705 3.267452 4.202173 4.848941 4.477610 11 12 13 14 15 11 H 0.000000 12 H 2.482935 0.000000 13 H 4.307333 2.485618 0.000000 14 S 4.147001 5.781507 6.073214 0.000000 15 O 4.906490 5.964528 5.548204 1.698818 0.000000 16 O 5.185426 7.079652 7.457364 1.459033 2.580399 17 H 2.449557 4.757650 5.918690 2.437651 3.692768 18 H 3.460948 5.342728 5.903972 2.463920 3.031947 19 H 4.962279 5.921234 5.376134 3.086489 2.078830 16 17 18 19 16 O 0.000000 17 H 2.982277 0.000000 18 H 2.793304 1.750109 0.000000 19 H 3.635522 3.945398 2.508733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3150959 0.7119956 0.5849252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3682556025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000340 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 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) = -0.765067902727E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024867 -0.000147546 -0.000428394 2 6 0.000044332 -0.000105260 -0.000351475 3 6 0.000076720 -0.000137977 -0.000613115 4 6 0.000051019 -0.000378358 -0.000859337 5 1 0.000005626 0.000001724 0.000032208 6 1 -0.000002481 -0.000011476 -0.000034313 7 6 0.000149367 0.000008426 0.000235219 8 6 0.000317002 0.000015486 -0.000219101 9 6 0.000445429 0.000120497 0.000532560 10 6 0.000391879 0.000167951 0.000723569 11 1 0.000032045 0.000001421 -0.000035279 12 1 0.000041592 0.000024944 0.000083869 13 1 0.000026042 0.000019315 0.000113067 14 16 -0.001579685 0.000168240 0.000131742 15 8 0.000036540 -0.000208240 -0.000668141 16 8 -0.000047327 0.000572908 0.001602744 17 1 0.000017682 -0.000003882 -0.000127330 18 1 0.000025485 -0.000094488 -0.000081589 19 1 -0.000006402 -0.000013684 -0.000036904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602744 RMS 0.000398452 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012799030 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 8.87153 # 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 -0.275403 1.677124 0.526702 2 6 0 0.874573 0.738261 0.288463 3 6 0 0.627892 -0.647062 0.393678 4 6 0 -0.745410 -1.089067 0.728337 5 1 0 2.329761 2.263018 -0.189800 6 1 0 -0.056497 2.726126 0.241400 7 6 0 2.138750 1.194523 -0.096808 8 6 0 1.656195 -1.560915 0.125600 9 6 0 2.915246 -1.095955 -0.262240 10 6 0 3.156263 0.277296 -0.376437 11 1 0 1.474401 -2.630130 0.214257 12 1 0 3.711538 -1.806977 -0.479778 13 1 0 4.137225 0.633248 -0.686851 14 16 0 -1.880561 -0.273379 -0.475272 15 8 0 -1.359966 1.337182 -0.343043 16 8 0 -3.215071 -0.400680 0.101221 17 1 0 -0.888466 -2.181960 0.668731 18 1 0 -1.026644 -0.826480 1.767345 19 1 0 -0.626697 1.655243 1.576170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503551 0.000000 3 C 2.497093 1.411042 0.000000 4 C 2.813072 2.481322 1.480987 0.000000 5 H 2.764693 2.161294 3.421311 4.640703 0.000000 6 H 1.108929 2.195613 3.445283 3.907353 2.468731 7 C 2.539646 1.398124 2.432016 3.770149 1.089410 8 C 3.791681 2.433858 1.401571 2.520642 3.895591 9 C 4.300306 2.798565 2.421512 3.792320 3.410387 10 C 3.814643 2.420886 2.800031 4.279079 2.158941 11 H 4.659600 3.422186 2.163638 2.750766 4.983754 12 H 5.389588 3.888033 3.408402 4.673256 4.307929 13 H 4.694004 3.406929 3.888722 5.367425 2.483975 14 S 2.717526 3.032733 2.680867 1.844611 4.923578 15 O 1.431186 2.398055 2.903714 2.722538 3.807196 16 O 3.624907 4.249404 3.861942 2.639389 6.158339 17 H 3.910057 3.432287 2.175065 1.103826 5.554448 18 H 2.893371 2.872305 2.157925 1.107963 4.963957 19 H 1.106920 2.180106 2.876264 2.874744 3.496954 6 7 8 9 10 6 H 0.000000 7 C 2.698018 0.000000 8 C 4.617948 2.806201 0.000000 9 C 4.867568 2.424171 1.397075 0.000000 10 C 4.086602 1.398152 2.425132 1.398910 0.000000 11 H 5.570805 3.894367 1.088178 2.157957 3.410382 12 H 5.938621 3.410181 2.156725 1.089475 2.159446 13 H 4.777980 2.158028 3.410270 2.159554 1.088736 14 S 3.582996 4.295676 3.811487 4.870501 5.067801 15 O 1.992428 3.510270 4.209016 4.919768 4.639051 16 O 4.446702 5.589927 5.007591 6.180315 6.425084 17 H 4.996408 4.598991 2.675068 4.063784 4.847695 18 H 3.986315 4.192760 3.229914 4.441883 4.828129 19 H 1.803755 3.264784 4.202312 4.847082 4.474617 11 12 13 14 15 11 H 0.000000 12 H 2.482750 0.000000 13 H 4.307235 2.485718 0.000000 14 S 4.157583 5.798579 6.089375 0.000000 15 O 4.907523 5.968633 5.552732 1.697766 0.000000 16 O 5.193685 7.091766 7.466346 1.459269 2.580494 17 H 2.447559 4.756020 5.917818 2.436324 3.691931 18 H 3.452602 5.334914 5.900799 2.462606 3.040769 19 H 4.963250 5.918968 5.372215 3.082235 2.078996 16 17 18 19 16 O 0.000000 17 H 2.984646 0.000000 18 H 2.783251 1.750248 0.000000 19 H 3.619665 3.951721 2.521003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231223 0.7100964 0.5833017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3141604768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000310 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767101525619E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 -0.000035478 -0.000138084 -0.000410134 2 6 0.000041824 -0.000093111 -0.000300123 3 6 0.000066528 -0.000122063 -0.000563544 4 6 0.000042919 -0.000354014 -0.000801529 5 1 0.000005186 0.000001778 0.000036202 6 1 -0.000003191 -0.000010738 -0.000032432 7 6 0.000135351 0.000014409 0.000263321 8 6 0.000282099 0.000017927 -0.000227612 9 6 0.000390067 0.000117366 0.000468365 10 6 0.000351739 0.000160319 0.000686807 11 1 0.000028681 0.000002136 -0.000036956 12 1 0.000036621 0.000022588 0.000072547 13 1 0.000021964 0.000017740 0.000106912 14 16 -0.001478010 0.000133789 0.000142764 15 8 0.000075739 -0.000225929 -0.000704163 16 8 0.000008456 0.000558930 0.001534023 17 1 0.000016712 -0.000001370 -0.000119248 18 1 0.000023427 -0.000089011 -0.000078325 19 1 -0.000010634 -0.000012664 -0.000036875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534023 RMS 0.000377375 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013499659 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 9.14064 # 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 -0.276117 1.674952 0.520039 2 6 0 0.874762 0.736747 0.283979 3 6 0 0.628712 -0.648898 0.384711 4 6 0 -0.744384 -1.094669 0.715361 5 1 0 2.331184 2.264011 -0.182473 6 1 0 -0.057114 2.724047 0.235138 7 6 0 2.141006 1.195124 -0.092294 8 6 0 1.660199 -1.560926 0.121902 9 6 0 2.921743 -1.093924 -0.255067 10 6 0 3.161929 0.279823 -0.365358 11 1 0 1.479064 -2.630544 0.207073 12 1 0 3.720680 -1.803624 -0.467093 13 1 0 4.144849 0.637523 -0.667419 14 16 0 -1.888945 -0.272593 -0.474764 15 8 0 -1.358696 1.334434 -0.351924 16 8 0 -3.216030 -0.393913 0.120458 17 1 0 -0.885554 -2.187368 0.646056 18 1 0 -1.023376 -0.842383 1.757763 19 1 0 -0.629166 1.652846 1.568912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503488 0.000000 3 C 2.497461 1.410922 0.000000 4 C 2.815711 2.482299 1.481024 0.000000 5 H 2.763790 2.161314 3.421278 4.641762 0.000000 6 H 1.108933 2.195482 3.445212 3.909674 2.467793 7 C 2.539227 1.398236 2.432074 3.771065 1.089412 8 C 3.791931 2.433615 1.401724 2.520239 3.895255 9 C 4.300439 2.798581 2.421850 3.792389 3.410242 10 C 3.814509 2.421064 2.800414 4.279774 2.158839 11 H 4.660033 3.421950 2.163695 2.749725 4.983424 12 H 5.389742 3.888038 3.408699 4.673072 4.307826 13 H 4.693747 3.407120 3.889097 5.368162 2.483951 14 S 2.717311 3.038509 2.686800 1.844512 4.932472 15 O 1.431170 2.397902 2.902762 2.723420 3.808942 16 O 3.617037 4.247318 3.862238 2.637045 6.158564 17 H 3.912137 3.432239 2.174441 1.103958 5.554155 18 H 2.902986 2.875521 2.156873 1.108191 4.966615 19 H 1.106917 2.179929 2.877953 2.879352 3.493500 6 7 8 9 10 6 H 0.000000 7 C 2.697509 0.000000 8 C 4.617682 2.805863 0.000000 9 C 4.867319 2.424001 1.397029 0.000000 10 C 4.086205 1.398079 2.425072 1.398940 0.000000 11 H 5.570662 3.894037 1.088185 2.157799 3.410271 12 H 5.938406 3.410034 2.156710 1.089463 2.159468 13 H 4.777519 2.158025 3.410233 2.159613 1.088724 14 S 3.583213 4.305924 3.822595 4.885240 5.082171 15 O 1.992431 3.512083 4.209673 4.922241 4.642030 16 O 4.439998 5.591792 5.013934 6.188965 6.431820 17 H 4.997716 4.598530 2.673579 4.062407 4.846866 18 H 3.996432 4.193740 3.223960 4.436070 4.825326 19 H 1.803793 3.262356 4.202780 4.845678 4.472024 11 12 13 14 15 11 H 0.000000 12 H 2.482566 0.000000 13 H 4.307134 2.485810 0.000000 14 S 4.167532 5.814809 6.105087 0.000000 15 O 4.907791 5.971661 5.556458 1.696700 0.000000 16 O 5.201339 7.102848 7.474433 1.459508 2.580701 17 H 2.445513 4.754340 5.916940 2.435035 3.690924 18 H 3.444469 5.327291 5.897641 2.461310 3.049877 19 H 4.964542 5.917234 5.368731 3.077494 2.079233 16 17 18 19 16 O 0.000000 17 H 2.987282 0.000000 18 H 2.773017 1.750392 0.000000 19 H 3.602653 3.957859 2.533226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308221 0.7083241 0.5818037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2669290507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000282 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769025647992E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 -0.000044714 -0.000129719 -0.000393372 2 6 0.000038299 -0.000082986 -0.000256667 3 6 0.000057467 -0.000108592 -0.000519046 4 6 0.000036001 -0.000332459 -0.000747264 5 1 0.000004511 0.000001631 0.000039202 6 1 -0.000003844 -0.000010162 -0.000030909 7 6 0.000121119 0.000018918 0.000284210 8 6 0.000252116 0.000019758 -0.000233587 9 6 0.000342392 0.000114532 0.000412137 10 6 0.000315637 0.000152805 0.000652163 11 1 0.000025870 0.000002850 -0.000038163 12 1 0.000032396 0.000020590 0.000062738 13 1 0.000018284 0.000016264 0.000101220 14 16 -0.001381225 0.000101978 0.000153693 15 8 0.000104515 -0.000240629 -0.000725245 16 8 0.000057535 0.000550044 0.001462491 17 1 0.000015815 0.000000701 -0.000111618 18 1 0.000021696 -0.000083899 -0.000075075 19 1 -0.000013871 -0.000011625 -0.000036907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462491 RMS 0.000357753 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014221696 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 9.40976 # 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 -0.277017 1.672809 0.513299 2 6 0 0.874906 0.735309 0.279938 3 6 0 0.629458 -0.650657 0.375978 4 6 0 -0.743409 -1.100226 0.702585 5 1 0 2.332605 2.265081 -0.174232 6 1 0 -0.057891 2.721985 0.228800 7 6 0 2.143178 1.195796 -0.087232 8 6 0 1.663939 -1.560883 0.117913 9 6 0 2.927812 -1.091857 -0.248407 10 6 0 3.167293 0.282395 -0.354250 11 1 0 1.483409 -2.630905 0.199299 12 1 0 3.729182 -1.800256 -0.455489 13 1 0 4.152084 0.641828 -0.648000 14 16 0 -1.897160 -0.271969 -0.474176 15 8 0 -1.357037 1.331383 -0.361499 16 8 0 -3.216487 -0.386873 0.139853 17 1 0 -0.882660 -2.192642 0.623607 18 1 0 -1.020243 -0.858219 1.748234 19 1 0 -0.632382 1.650549 1.561373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503426 0.000000 3 C 2.497808 1.410804 0.000000 4 C 2.818346 2.483297 1.481064 0.000000 5 H 2.762900 2.161333 3.421253 4.642841 0.000000 6 H 1.108930 2.195360 3.445115 3.911994 2.466915 7 C 2.538803 1.398347 2.432138 3.771990 1.089414 8 C 3.792150 2.433377 1.401878 2.519796 3.894929 9 C 4.300523 2.798590 2.422178 3.792403 3.410103 10 C 3.814337 2.421232 2.800790 4.280436 2.158740 11 H 4.660434 3.421721 2.163754 2.748635 4.983105 12 H 5.389838 3.888037 3.408989 4.672820 4.307725 13 H 4.693450 3.407302 3.889466 5.368863 2.483930 14 S 2.717008 3.044281 2.692575 1.844429 4.941407 15 O 1.431184 2.397564 2.901467 2.724249 3.810554 16 O 3.608634 4.244810 3.862205 2.634702 6.158242 17 H 3.914164 3.432207 2.173830 1.104084 5.553897 18 H 2.912653 2.878683 2.155848 1.108416 4.969152 19 H 1.106905 2.179829 2.879748 2.883852 3.490147 6 7 8 9 10 6 H 0.000000 7 C 2.697004 0.000000 8 C 4.617353 2.805536 0.000000 9 C 4.866984 2.423836 1.396980 0.000000 10 C 4.085751 1.398003 2.425013 1.398971 0.000000 11 H 5.570449 3.893717 1.088191 2.157640 3.410161 12 H 5.938083 3.409890 2.156692 1.089452 2.159491 13 H 4.776999 2.158019 3.410195 2.159671 1.088712 14 S 3.583412 4.316061 3.833183 4.899341 5.096115 15 O 1.992488 3.513560 4.209671 4.923902 4.644350 16 O 4.432791 5.593068 5.019695 6.196786 6.437757 17 H 4.998967 4.598097 2.672080 4.061014 4.846043 18 H 4.006576 4.194656 3.218154 4.430384 4.822540 19 H 1.803819 3.260127 4.203565 4.844695 4.469786 11 12 13 14 15 11 H 0.000000 12 H 2.482382 0.000000 13 H 4.307032 2.485896 0.000000 14 S 4.176887 5.830243 6.120342 0.000000 15 O 4.907377 5.973744 5.559495 1.695631 0.000000 16 O 5.208477 7.112974 7.481630 1.459747 2.580952 17 H 2.443439 4.752631 5.916067 2.433788 3.689745 18 H 3.436552 5.319856 5.894493 2.460037 3.059209 19 H 4.966151 5.915997 5.365628 3.072328 2.079526 16 17 18 19 16 O 0.000000 17 H 2.990246 0.000000 18 H 2.762706 1.750543 0.000000 19 H 3.584607 3.963856 2.545440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382014 0.7066726 0.5804260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2261775605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000256 -0.000178 -0.000174 Rot= 1.000000 -0.000195 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770848550321E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052359 -0.000122121 -0.000377730 2 6 0.000034180 -0.000074562 -0.000220216 3 6 0.000049480 -0.000097126 -0.000479057 4 6 0.000030003 -0.000313151 -0.000696898 5 1 0.000003688 0.000001316 0.000041290 6 1 -0.000004403 -0.000009692 -0.000029668 7 6 0.000107091 0.000021999 0.000298442 8 6 0.000226413 0.000021124 -0.000236753 9 6 0.000301321 0.000111678 0.000363400 10 6 0.000283101 0.000145244 0.000619215 11 1 0.000023517 0.000003545 -0.000038866 12 1 0.000028771 0.000018900 0.000054339 13 1 0.000014965 0.000014859 0.000095887 14 16 -0.001289603 0.000074263 0.000163759 15 8 0.000124394 -0.000251839 -0.000733182 16 8 0.000100464 0.000542817 0.001389410 17 1 0.000014972 0.000002478 -0.000104510 18 1 0.000020220 -0.000079157 -0.000071964 19 1 -0.000016217 -0.000010576 -0.000036897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389410 RMS 0.000339264 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014972046 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.67888 # 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 -0.278086 1.670693 0.506479 2 6 0 0.874992 0.733932 0.276283 3 6 0 0.630133 -0.652351 0.367459 4 6 0 -0.742482 -1.105750 0.690005 5 1 0 2.333986 2.266212 -0.165192 6 1 0 -0.058818 2.719930 0.222350 7 6 0 2.145245 1.196524 -0.081693 8 6 0 1.667444 -1.560792 0.113666 9 6 0 2.933497 -1.089758 -0.242208 10 6 0 3.172367 0.285003 -0.343123 11 1 0 1.487482 -2.631215 0.191005 12 1 0 3.737118 -1.796872 -0.444855 13 1 0 4.158948 0.646154 -0.628600 14 16 0 -1.905197 -0.271496 -0.473507 15 8 0 -1.355069 1.328049 -0.371645 16 8 0 -3.216453 -0.379546 0.159337 17 1 0 -0.879782 -2.197793 0.601377 18 1 0 -1.017222 -0.874001 1.738762 19 1 0 -0.636235 1.648375 1.553583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503364 0.000000 3 C 2.498144 1.410691 0.000000 4 C 2.820990 2.484315 1.481107 0.000000 5 H 2.762011 2.161353 3.421234 4.643936 0.000000 6 H 1.108921 2.195245 3.444995 3.914323 2.466081 7 C 2.538369 1.398456 2.432209 3.772923 1.089416 8 C 3.792346 2.433143 1.402031 2.519321 3.894612 9 C 4.300569 2.798592 2.422499 3.792374 3.409968 10 C 3.814130 2.421390 2.801163 4.281073 2.158642 11 H 4.660813 3.421496 2.163813 2.747506 4.982795 12 H 5.389890 3.888029 3.409272 4.672512 4.307626 13 H 4.693118 3.407474 3.889831 5.369535 2.483912 14 S 2.716609 3.050004 2.698180 1.844355 4.950323 15 O 1.431223 2.397073 2.899877 2.725021 3.812072 16 O 3.599721 4.241867 3.861860 2.632397 6.157332 17 H 3.916150 3.432190 2.173235 1.104203 5.553672 18 H 2.922381 2.881799 2.154850 1.108639 4.971576 19 H 1.106885 2.179796 2.881652 2.888297 3.486850 6 7 8 9 10 6 H 0.000000 7 C 2.696497 0.000000 8 C 4.616966 2.805219 0.000000 9 C 4.866568 2.423674 1.396928 0.000000 10 C 4.085240 1.397926 2.424955 1.399003 0.000000 11 H 5.570169 3.893406 1.088198 2.157480 3.410052 12 H 5.937659 3.409746 2.156670 1.089441 2.159513 13 H 4.776422 2.158012 3.410155 2.159727 1.088701 14 S 3.583569 4.326047 3.843283 4.912841 5.109633 15 O 1.992594 3.514764 4.209099 4.924869 4.646120 16 O 4.425086 5.593738 5.024927 6.203832 6.442912 17 H 5.000164 4.597691 2.670580 4.059615 4.845231 18 H 4.016763 4.195513 3.212484 4.424813 4.819770 19 H 1.803836 3.258056 4.204647 4.844092 4.467855 11 12 13 14 15 11 H 0.000000 12 H 2.482198 0.000000 13 H 4.306929 2.485977 0.000000 14 S 4.185705 5.844939 6.135144 0.000000 15 O 4.906368 5.975019 5.561959 1.694569 0.000000 16 O 5.215173 7.122220 7.487954 1.459986 2.581197 17 H 2.441352 4.750906 5.915208 2.432585 3.688391 18 H 3.428833 5.312591 5.891350 2.458790 3.068710 19 H 4.968067 5.915209 5.362849 3.066801 2.079864 16 17 18 19 16 O 0.000000 17 H 2.993568 0.000000 18 H 2.752397 1.750702 0.000000 19 H 3.565657 3.969763 2.557698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452668 0.7051344 0.5791613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1914253466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000233 -0.000172 -0.000182 Rot= 1.000000 -0.000202 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772576436939E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058297 -0.000115043 -0.000362874 2 6 0.000029803 -0.000067476 -0.000189982 3 6 0.000042492 -0.000087368 -0.000443047 4 6 0.000024758 -0.000295649 -0.000650414 5 1 0.000002782 0.000000873 0.000042540 6 1 -0.000004845 -0.000009290 -0.000028647 7 6 0.000093486 0.000023756 0.000306671 8 6 0.000204335 0.000022117 -0.000237077 9 6 0.000265904 0.000108648 0.000321554 10 6 0.000253749 0.000137505 0.000587608 11 1 0.000021544 0.000004205 -0.000039068 12 1 0.000025629 0.000017464 0.000047220 13 1 0.000011955 0.000013503 0.000090841 14 16 -0.001203237 0.000051198 0.000172682 15 8 0.000136624 -0.000259344 -0.000729683 16 8 0.000137964 0.000535104 0.001315453 17 1 0.000014172 0.000004087 -0.000097928 18 1 0.000018957 -0.000074771 -0.000069082 19 1 -0.000017775 -0.000009519 -0.000036768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315453 RMS 0.000321622 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015779215 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.94802 # 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 -0.279308 1.668606 0.499576 2 6 0 0.875012 0.732602 0.272955 3 6 0 0.630742 -0.653994 0.359132 4 6 0 -0.741598 -1.111254 0.677601 5 1 0 2.335293 2.267385 -0.155466 6 1 0 -0.059878 2.717878 0.215752 7 6 0 2.147194 1.197295 -0.075747 8 6 0 1.670747 -1.560658 0.109198 9 6 0 2.938840 -1.087634 -0.236413 10 6 0 3.177167 0.287636 -0.331982 11 1 0 1.491331 -2.631480 0.182264 12 1 0 3.744559 -1.793476 -0.435069 13 1 0 4.165459 0.650492 -0.609217 14 16 0 -1.913056 -0.271159 -0.472758 15 8 0 -1.352865 1.324462 -0.382245 16 8 0 -3.215941 -0.371935 0.178856 17 1 0 -0.876920 -2.202833 0.579333 18 1 0 -1.014293 -0.889753 1.729336 19 1 0 -0.640617 1.646347 1.545569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503301 0.000000 3 C 2.498477 1.410582 0.000000 4 C 2.823655 2.485351 1.481157 0.000000 5 H 2.761114 2.161371 3.421222 4.645047 0.000000 6 H 1.108908 2.195134 3.444856 3.916669 2.465277 7 C 2.537921 1.398564 2.432287 3.773864 1.089417 8 C 3.792527 2.432911 1.402184 2.518820 3.894302 9 C 4.300583 2.798589 2.422815 3.792308 3.409835 10 C 3.813893 2.421541 2.801533 4.281690 2.158545 11 H 4.661179 3.421275 2.163873 2.746346 4.982491 12 H 5.389905 3.888016 3.409550 4.672158 4.307528 13 H 4.692753 3.407640 3.890194 5.370182 2.483896 14 S 2.716111 3.055642 2.703611 1.844289 4.959168 15 O 1.431283 2.396460 2.898038 2.725735 3.813534 16 O 3.590332 4.238484 3.861220 2.630154 6.155808 17 H 3.918104 3.432187 2.172656 1.104315 5.553476 18 H 2.932186 2.884884 2.153876 1.108860 4.973905 19 H 1.106861 2.179818 2.883670 2.892737 3.483569 6 7 8 9 10 6 H 0.000000 7 C 2.695981 0.000000 8 C 4.616524 2.804909 0.000000 9 C 4.866075 2.423513 1.396874 0.000000 10 C 4.084673 1.397848 2.424898 1.399036 0.000000 11 H 5.569830 3.893102 1.088204 2.157321 3.409946 12 H 5.937139 3.409603 2.156647 1.089431 2.159534 13 H 4.775786 2.158003 3.410116 2.159782 1.088690 14 S 3.583665 4.335851 3.852938 4.925788 5.122738 15 O 1.992743 3.515754 4.208048 4.925262 4.647443 16 O 4.416904 5.593793 5.029675 6.210152 6.447310 17 H 5.001314 4.597311 2.669087 4.058218 4.844435 18 H 4.027015 4.196319 3.206930 4.419342 4.817013 19 H 1.803843 3.256103 4.206002 4.843823 4.466180 11 12 13 14 15 11 H 0.000000 12 H 2.482013 0.000000 13 H 4.306825 2.486054 0.000000 14 S 4.194046 5.858966 6.149505 0.000000 15 O 4.904855 5.975622 5.563960 1.693520 0.000000 16 O 5.221490 7.130655 7.493429 1.460227 2.581404 17 H 2.439266 4.749174 5.914364 2.431427 3.686863 18 H 3.421285 5.305472 5.888210 2.457570 3.078336 19 H 4.970272 5.914818 5.360335 3.060975 2.080234 16 17 18 19 16 O 0.000000 17 H 2.997263 0.000000 18 H 2.742148 1.750872 0.000000 19 H 3.545935 3.975630 2.570060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520254 0.7037016 0.5780017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1621368419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774213725933E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062525 -0.000108295 -0.000348516 2 6 0.000025427 -0.000061485 -0.000165183 3 6 0.000036391 -0.000079001 -0.000410496 4 6 0.000020123 -0.000279571 -0.000607567 5 1 0.000001836 0.000000339 0.000043033 6 1 -0.000005158 -0.000008925 -0.000027786 7 6 0.000080485 0.000024331 0.000309524 8 6 0.000185361 0.000022808 -0.000234700 9 6 0.000235248 0.000105294 0.000285908 10 6 0.000227207 0.000129581 0.000557071 11 1 0.000019881 0.000004815 -0.000038793 12 1 0.000022875 0.000016228 0.000041244 13 1 0.000009212 0.000012181 0.000086022 14 16 -0.001121873 0.000032788 0.000180369 15 8 0.000142339 -0.000263128 -0.000716399 16 8 0.000170537 0.000525584 0.001241038 17 1 0.000013406 0.000005624 -0.000091839 18 1 0.000017874 -0.000070711 -0.000066480 19 1 -0.000018646 -0.000008458 -0.000036453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241038 RMS 0.000304576 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016667424 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.21716 # 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 -0.280663 1.666550 0.492585 2 6 0 0.874957 0.731307 0.269893 3 6 0 0.631288 -0.655595 0.350968 4 6 0 -0.740752 -1.116750 0.665346 5 1 0 2.336501 2.268584 -0.145166 6 1 0 -0.061056 2.715824 0.208973 7 6 0 2.149017 1.198093 -0.069460 8 6 0 1.673876 -1.560487 0.104546 9 6 0 2.943883 -1.085488 -0.230959 10 6 0 3.181710 0.290285 -0.320830 11 1 0 1.494999 -2.631700 0.173151 12 1 0 3.751574 -1.790068 -0.426002 13 1 0 4.171638 0.654831 -0.589845 14 16 0 -1.920742 -0.270936 -0.471928 15 8 0 -1.350498 1.320652 -0.393190 16 8 0 -3.214960 -0.364055 0.198369 17 1 0 -0.874072 -2.207771 0.557426 18 1 0 -1.011437 -0.905508 1.719938 19 1 0 -0.645421 1.644484 1.537354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503239 0.000000 3 C 2.498813 1.410477 0.000000 4 C 2.826356 2.486406 1.481213 0.000000 5 H 2.760202 2.161389 3.421217 4.646171 0.000000 6 H 1.108891 2.195026 3.444702 3.919042 2.464491 7 C 2.537457 1.398670 2.432369 3.774812 1.089418 8 C 3.792699 2.432681 1.402335 2.518299 3.893997 9 C 4.300573 2.798581 2.423127 3.792213 3.409702 10 C 3.813630 2.421686 2.801902 4.282289 2.158449 11 H 4.661541 3.421057 2.163933 2.745162 4.982192 12 H 5.389893 3.887998 3.409824 4.671766 4.307430 13 H 4.692357 3.407801 3.890556 5.370808 2.483881 14 S 2.715510 3.061164 2.708870 1.844227 4.967902 15 O 1.431359 2.395758 2.895996 2.726393 3.814977 16 O 3.580506 4.234661 3.860298 2.627988 6.153659 17 H 3.920039 3.432195 2.172092 1.104422 5.553303 18 H 2.942093 2.887954 2.152923 1.109079 4.976159 19 H 1.106832 2.179885 2.885803 2.897223 3.480263 6 7 8 9 10 6 H 0.000000 7 C 2.695450 0.000000 8 C 4.616030 2.804604 0.000000 9 C 4.865508 2.423353 1.396820 0.000000 10 C 4.084050 1.397769 2.424843 1.399067 0.000000 11 H 5.569435 3.892803 1.088210 2.157161 3.409840 12 H 5.936531 3.409460 2.156622 1.089422 2.159554 13 H 4.775092 2.157993 3.410078 2.159836 1.088678 14 S 3.583684 4.345453 3.862194 4.938232 5.135447 15 O 1.992929 3.516592 4.206607 4.925194 4.648419 16 O 4.408274 5.593236 5.033982 6.215797 6.450978 17 H 5.002420 4.596952 2.667605 4.056828 4.843654 18 H 4.037361 4.197088 3.201468 4.413949 4.814264 19 H 1.803843 3.254227 4.207602 4.843839 4.464710 11 12 13 14 15 11 H 0.000000 12 H 2.481827 0.000000 13 H 4.306721 2.486127 0.000000 14 S 4.201978 5.872397 6.163444 0.000000 15 O 4.902926 5.975684 5.565606 1.692492 0.000000 16 O 5.227481 7.138344 7.498083 1.460469 2.581550 17 H 2.437187 4.747443 5.913537 2.430313 3.685162 18 H 3.413870 5.298470 5.885068 2.456378 3.088051 19 H 4.972746 5.914768 5.358026 3.054913 2.080625 16 17 18 19 16 O 0.000000 17 H 3.001327 0.000000 18 H 2.732006 1.751054 0.000000 19 H 3.525570 3.981509 2.582589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584847 0.7023659 0.5769387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1377525782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000195 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775763384165E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 -0.000065102 -0.000101746 -0.000334388 2 6 0.000021255 -0.000056346 -0.000145062 3 6 0.000031090 -0.000071778 -0.000380896 4 6 0.000015984 -0.000264589 -0.000567979 5 1 0.000000888 -0.000000249 0.000042856 6 1 -0.000005339 -0.000008577 -0.000027031 7 6 0.000068180 0.000023886 0.000307644 8 6 0.000168987 0.000023247 -0.000229843 9 6 0.000208578 0.000101552 0.000255727 10 6 0.000203152 0.000121474 0.000527342 11 1 0.000018471 0.000005365 -0.000038085 12 1 0.000020435 0.000015142 0.000036267 13 1 0.000006691 0.000010886 0.000081385 14 16 -0.001045131 0.000018719 0.000186833 15 8 0.000142588 -0.000263319 -0.000694910 16 8 0.000198593 0.000513502 0.001166420 17 1 0.000012670 0.000007162 -0.000086186 18 1 0.000016943 -0.000066929 -0.000064185 19 1 -0.000018935 -0.000007402 -0.000035910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166420 RMS 0.000287930 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017664668 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 10.48631 # 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 -0.282132 1.664526 0.485501 2 6 0 0.874824 0.730037 0.267040 3 6 0 0.631775 -0.657164 0.342939 4 6 0 -0.739941 -1.122250 0.653205 5 1 0 2.337590 2.269791 -0.134395 6 1 0 -0.062330 2.713765 0.201985 7 6 0 2.150706 1.198906 -0.062895 8 6 0 1.676858 -1.560285 0.099745 9 6 0 2.948666 -1.083327 -0.225784 10 6 0 3.186015 0.292938 -0.309665 11 1 0 1.498524 -2.631880 0.163735 12 1 0 3.758227 -1.786652 -0.417525 13 1 0 4.177507 0.659159 -0.570476 14 16 0 -1.928263 -0.270807 -0.471020 15 8 0 -1.348029 1.316652 -0.404383 16 8 0 -3.213523 -0.355927 0.217849 17 1 0 -0.871238 -2.212617 0.535594 18 1 0 -1.008638 -0.921303 1.710542 19 1 0 -0.650546 1.642803 1.528961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503177 0.000000 3 C 2.499159 1.410376 0.000000 4 C 2.829105 2.487480 1.481275 0.000000 5 H 2.759268 2.161406 3.421216 4.647307 0.000000 6 H 1.108872 2.194918 3.444534 3.921450 2.463713 7 C 2.536974 1.398774 2.432457 3.775765 1.089419 8 C 3.792869 2.432452 1.402486 2.517759 3.893696 9 C 4.300544 2.798569 2.423436 3.792092 3.409570 10 C 3.813342 2.421827 2.802271 4.282873 2.158354 11 H 4.661906 3.420842 2.163993 2.743955 4.981896 12 H 5.389860 3.887978 3.410095 4.671339 4.307331 13 H 4.691932 3.407957 3.890918 5.371416 2.483867 14 S 2.714809 3.066548 2.713963 1.844165 4.976490 15 O 1.431449 2.394995 2.893798 2.726996 3.816432 16 O 3.570283 4.230404 3.859108 2.625908 6.150881 17 H 3.921963 3.432210 2.171543 1.104523 5.553147 18 H 2.952126 2.891029 2.151990 1.109296 4.978365 19 H 1.106802 2.179986 2.888052 2.901803 3.476899 6 7 8 9 10 6 H 0.000000 7 C 2.694900 0.000000 8 C 4.615488 2.804303 0.000000 9 C 4.864873 2.423192 1.396765 0.000000 10 C 4.083373 1.397690 2.424789 1.399098 0.000000 11 H 5.568990 3.892508 1.088216 2.157001 3.409735 12 H 5.935841 3.409317 2.156596 1.089413 2.159573 13 H 4.774340 2.157982 3.410039 2.159888 1.088668 14 S 3.583616 4.354837 3.871101 4.950229 5.147783 15 O 1.993145 3.517332 4.204860 4.924772 4.649141 16 O 4.399236 5.592072 5.037882 6.220811 6.453943 17 H 5.003486 4.596610 2.666139 4.055448 4.842888 18 H 4.047834 4.197834 3.196068 4.408612 4.811520 19 H 1.803836 3.252393 4.209423 4.844093 4.463393 11 12 13 14 15 11 H 0.000000 12 H 2.481640 0.000000 13 H 4.306617 2.486197 0.000000 14 S 4.209566 5.885305 6.176985 0.000000 15 O 4.900665 5.975326 5.566994 1.691489 0.000000 16 O 5.233189 7.145347 7.501945 1.460712 2.581620 17 H 2.435124 4.745717 5.912724 2.429239 3.683290 18 H 3.406544 5.291550 5.881921 2.455212 3.097828 19 H 4.975465 5.915002 5.355865 3.048669 2.081028 16 17 18 19 16 O 0.000000 17 H 3.005754 0.000000 18 H 2.722003 1.751249 0.000000 19 H 3.504681 3.987449 2.595350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646515 0.7011192 0.5759636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1177157192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777227271193E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066139 -0.000095309 -0.000320252 2 6 0.000017442 -0.000051863 -0.000128885 3 6 0.000026488 -0.000065470 -0.000353769 4 6 0.000012247 -0.000250413 -0.000531206 5 1 -0.000000037 -0.000000863 0.000042094 6 1 -0.000005396 -0.000008232 -0.000026328 7 6 0.000056640 0.000022597 0.000301659 8 6 0.000154786 0.000023472 -0.000222779 9 6 0.000185205 0.000097381 0.000230263 10 6 0.000181285 0.000113222 0.000498203 11 1 0.000017265 0.000005847 -0.000036990 12 1 0.000018247 0.000014161 0.000032148 13 1 0.000004359 0.000009610 0.000076884 14 16 -0.000972564 0.000008519 0.000192129 15 8 0.000138372 -0.000260152 -0.000666718 16 8 0.000222441 0.000498476 0.001091769 17 1 0.000011957 0.000008759 -0.000080902 18 1 0.000016141 -0.000063380 -0.000062203 19 1 -0.000018739 -0.000006362 -0.000035120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091769 RMS 0.000271541 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018800625 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 10.75546 # 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 -0.283696 1.662537 0.478318 2 6 0 0.874609 0.728783 0.264342 3 6 0 0.632210 -0.658710 0.335015 4 6 0 -0.739161 -1.127765 0.641140 5 1 0 2.338545 2.270992 -0.123249 6 1 0 -0.063682 2.711699 0.194763 7 6 0 2.152258 1.199720 -0.056108 8 6 0 1.679719 -1.560055 0.094830 9 6 0 2.953225 -1.081156 -0.220826 10 6 0 3.190098 0.295586 -0.298482 11 1 0 1.501941 -2.632021 0.154084 12 1 0 3.764575 -1.783231 -0.409515 13 1 0 4.183086 0.663466 -0.551095 14 16 0 -1.935628 -0.270750 -0.470034 15 8 0 -1.345516 1.312494 -0.415741 16 8 0 -3.211640 -0.347579 0.237274 17 1 0 -0.868415 -2.217377 0.513768 18 1 0 -1.005879 -0.937179 1.701118 19 1 0 -0.655902 1.641317 1.520410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503115 0.000000 3 C 2.499521 1.410279 0.000000 4 C 2.831915 2.488574 1.481345 0.000000 5 H 2.758306 2.161422 3.421219 4.648454 0.000000 6 H 1.108851 2.194809 3.444356 3.923902 2.462935 7 C 2.536471 1.398877 2.432547 3.776725 1.089420 8 C 3.793041 2.432224 1.402636 2.517203 3.893397 9 C 4.300501 2.798555 2.423743 3.791948 3.409436 10 C 3.813033 2.421966 2.802640 4.283444 2.158258 11 H 4.662280 3.420629 2.164053 2.742726 4.981602 12 H 5.389811 3.887955 3.410364 4.670883 4.307230 13 H 4.691479 3.408111 3.891280 5.372006 2.483852 14 S 2.714010 3.071776 2.718898 1.844103 4.984905 15 O 1.431549 2.394198 2.891483 2.727550 3.817928 16 O 3.559708 4.225721 3.857660 2.623919 6.147475 17 H 3.923886 3.432230 2.171007 1.104619 5.553003 18 H 2.962315 2.894130 2.151074 1.109512 4.980548 19 H 1.106772 2.180113 2.890418 2.906521 3.473446 6 7 8 9 10 6 H 0.000000 7 C 2.694329 0.000000 8 C 4.614901 2.804003 0.000000 9 C 4.864174 2.423030 1.396710 0.000000 10 C 4.082643 1.397610 2.424736 1.399128 0.000000 11 H 5.568498 3.892214 1.088222 2.156841 3.409630 12 H 5.935073 3.409172 2.156570 1.089404 2.159591 13 H 4.773531 2.157971 3.410001 2.159940 1.088657 14 S 3.583453 4.363993 3.879706 4.961829 5.159771 15 O 1.993386 3.518022 4.202888 4.924096 4.649692 16 O 4.389832 5.590314 5.041407 6.225235 6.456233 17 H 5.004512 4.596279 2.664689 4.054079 4.842134 18 H 4.058466 4.198573 3.190701 4.403306 4.808777 19 H 1.803825 3.250567 4.211436 4.844539 4.462183 11 12 13 14 15 11 H 0.000000 12 H 2.481452 0.000000 13 H 4.306512 2.486266 0.000000 14 S 4.216871 5.897760 6.190153 0.000000 15 O 4.898153 5.974661 5.568212 1.690515 0.000000 16 O 5.238649 7.151714 7.505045 1.460956 2.581606 17 H 2.433082 4.743999 5.911924 2.428202 3.681250 18 H 3.399260 5.284677 5.878766 2.454070 3.107647 19 H 4.978409 5.915468 5.353796 3.042296 2.081435 16 17 18 19 16 O 0.000000 17 H 3.010531 0.000000 18 H 2.712166 1.751457 0.000000 19 H 3.483380 3.993496 2.608406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705317 0.6999539 0.5750681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1014903213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000167 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778606458708E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-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 -0.000065803 -0.000088930 -0.000305909 2 6 0.000014104 -0.000047868 -0.000115952 3 6 0.000022503 -0.000059895 -0.000328663 4 6 0.000008820 -0.000236803 -0.000496792 5 1 -0.000000922 -0.000001478 0.000040825 6 1 -0.000005338 -0.000007881 -0.000025630 7 6 0.000045896 0.000020637 0.000292179 8 6 0.000142364 0.000023518 -0.000213784 9 6 0.000164548 0.000092783 0.000208768 10 6 0.000161338 0.000104867 0.000469465 11 1 0.000016218 0.000006257 -0.000035563 12 1 0.000016261 0.000013252 0.000028753 13 1 0.000002188 0.000008353 0.000072481 14 16 -0.000903737 0.000001644 0.000196325 15 8 0.000130643 -0.000253932 -0.000633207 16 8 0.000242354 0.000480385 0.001017219 17 1 0.000011266 0.000010454 -0.000075912 18 1 0.000015449 -0.000060010 -0.000060525 19 1 -0.000018149 -0.000005352 -0.000034080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017219 RMS 0.000255314 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020109625 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.02461 # 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 -0.285338 1.660585 0.471032 2 6 0 0.874312 0.727535 0.261749 3 6 0 0.632595 -0.660238 0.327171 4 6 0 -0.738408 -1.133305 0.629111 5 1 0 2.339354 2.272175 -0.111816 6 1 0 -0.065092 2.709624 0.187287 7 6 0 2.153672 1.200525 -0.049153 8 6 0 1.682481 -1.559803 0.089832 9 6 0 2.957590 -1.078981 -0.216029 10 6 0 3.193976 0.298220 -0.287277 11 1 0 1.505280 -2.632127 0.144259 12 1 0 3.770667 -1.779809 -0.401852 13 1 0 4.188394 0.667743 -0.531689 14 16 0 -1.942850 -0.270747 -0.468971 15 8 0 -1.343009 1.308209 -0.427189 16 8 0 -3.209320 -0.339039 0.256634 17 1 0 -0.865603 -2.222054 0.491880 18 1 0 -1.003149 -0.953176 1.691635 19 1 0 -0.661408 1.640037 1.511719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503053 0.000000 3 C 2.499903 1.410185 0.000000 4 C 2.834798 2.489688 1.481422 0.000000 5 H 2.757311 2.161438 3.421225 4.649612 0.000000 6 H 1.108829 2.194698 3.444169 3.926406 2.462150 7 C 2.535946 1.398980 2.432639 3.777689 1.089421 8 C 3.793221 2.431997 1.402786 2.516630 3.893097 9 C 4.300449 2.798540 2.424049 3.791783 3.409300 10 C 3.812702 2.422103 2.803009 4.284003 2.158162 11 H 4.662668 3.420417 2.164112 2.741475 4.981308 12 H 5.389751 3.887932 3.410632 4.670398 4.307128 13 H 4.690998 3.408263 3.891642 5.372579 2.483837 14 S 2.713116 3.076836 2.723686 1.844036 4.993124 15 O 1.431655 2.393392 2.889092 2.728058 3.819488 16 O 3.548821 4.220623 3.855964 2.622022 6.143450 17 H 3.925815 3.432250 2.170483 1.104710 5.552863 18 H 2.972688 2.897279 2.150171 1.109726 4.982736 19 H 1.106743 2.180257 2.892899 2.911418 3.469876 6 7 8 9 10 6 H 0.000000 7 C 2.693733 0.000000 8 C 4.614273 2.803703 0.000000 9 C 4.863414 2.422867 1.396655 0.000000 10 C 4.081862 1.397530 2.424682 1.399157 0.000000 11 H 5.567964 3.891920 1.088228 2.156681 3.409524 12 H 5.934234 3.409026 2.156543 1.089396 2.159608 13 H 4.772666 2.157959 3.409963 2.159991 1.088646 14 S 3.583192 4.372915 3.888053 4.973082 5.171433 15 O 1.993644 3.518705 4.200761 4.923253 4.650149 16 O 4.380106 5.587974 5.044582 6.229102 6.457874 17 H 5.005501 4.595953 2.663259 4.052722 4.841389 18 H 4.069290 4.199321 3.185338 4.398007 4.806032 19 H 1.803810 3.248718 4.213616 4.845134 4.461037 11 12 13 14 15 11 H 0.000000 12 H 2.481263 0.000000 13 H 4.306407 2.486335 0.000000 14 S 4.223952 5.909827 6.202971 0.000000 15 O 4.895462 5.973791 5.569338 1.689574 0.000000 16 O 5.243885 7.157489 7.507412 1.461202 2.581503 17 H 2.431066 4.742293 5.911133 2.427199 3.679044 18 H 3.391970 5.277816 5.875599 2.452951 3.117497 19 H 4.981553 5.916113 5.351771 3.035840 2.081839 16 17 18 19 16 O 0.000000 17 H 3.015642 0.000000 18 H 2.702514 1.751680 0.000000 19 H 3.461769 3.999690 2.621815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761296 0.6988630 0.5742446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0885755313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000156 -0.000157 -0.000220 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779901506705E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 -0.000064259 -0.000082584 -0.000291202 2 6 0.000011282 -0.000044231 -0.000105608 3 6 0.000019044 -0.000054871 -0.000305168 4 6 0.000005655 -0.000223561 -0.000464280 5 1 -0.000001748 -0.000002075 0.000039145 6 1 -0.000005181 -0.000007523 -0.000024896 7 6 0.000035995 0.000018169 0.000279768 8 6 0.000131415 0.000023406 -0.000203155 9 6 0.000146075 0.000087759 0.000190565 10 6 0.000143076 0.000096482 0.000440961 11 1 0.000015295 0.000006595 -0.000033854 12 1 0.000014437 0.000012386 0.000025944 13 1 0.000000154 0.000007114 0.000068143 14 16 -0.000838209 -0.000002471 0.000199449 15 8 0.000120270 -0.000245018 -0.000595644 16 8 0.000258518 0.000459302 0.000942914 17 1 0.000010591 0.000012275 -0.000071144 18 1 0.000014845 -0.000056773 -0.000059136 19 1 -0.000017252 -0.000004384 -0.000032803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942914 RMS 0.000239195 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021628117 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.29377 # 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 -0.287042 1.658674 0.463640 2 6 0 0.873930 0.726289 0.259218 3 6 0 0.632936 -0.661754 0.319381 4 6 0 -0.737680 -1.138876 0.617081 5 1 0 2.340008 2.273328 -0.100175 6 1 0 -0.066540 2.707541 0.179542 7 6 0 2.154947 1.201313 -0.042075 8 6 0 1.685163 -1.559533 0.084781 9 6 0 2.961791 -1.076808 -0.211338 10 6 0 3.197663 0.300833 -0.276046 11 1 0 1.508567 -2.632200 0.134318 12 1 0 3.776548 -1.776390 -0.394431 13 1 0 4.193447 0.671980 -0.512248 14 16 0 -1.949941 -0.270778 -0.467832 15 8 0 -1.340551 1.303830 -0.438665 16 8 0 -3.206571 -0.330341 0.275918 17 1 0 -0.862799 -2.226649 0.469859 18 1 0 -1.000435 -0.969335 1.682060 19 1 0 -0.666991 1.638973 1.502905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502992 0.000000 3 C 2.500311 1.410092 0.000000 4 C 2.837765 2.490823 1.481506 0.000000 5 H 2.756280 2.161453 3.421232 4.650781 0.000000 6 H 1.108808 2.194583 3.443976 3.928969 2.461353 7 C 2.535397 1.399082 2.432732 3.778660 1.089422 8 C 3.793413 2.431771 1.402935 2.516042 3.892796 9 C 4.300392 2.798526 2.424356 3.791599 3.409162 10 C 3.812353 2.422242 2.803379 4.284550 2.158065 11 H 4.663074 3.420206 2.164171 2.740201 4.981013 12 H 5.389685 3.887910 3.410900 4.669886 4.307023 13 H 4.690491 3.408416 3.892004 5.373137 2.483819 14 S 2.712131 3.081719 2.728336 1.843965 5.001131 15 O 1.431765 2.392597 2.886659 2.728528 3.821128 16 O 3.537665 4.215120 3.854029 2.620218 6.138818 17 H 3.927756 3.432265 2.169969 1.104798 5.552721 18 H 2.983271 2.900494 2.149280 1.109939 4.984956 19 H 1.106717 2.180411 2.895494 2.916527 3.466168 6 7 8 9 10 6 H 0.000000 7 C 2.693111 0.000000 8 C 4.613607 2.803402 0.000000 9 C 4.862600 2.422701 1.396600 0.000000 10 C 4.081033 1.397449 2.424627 1.399184 0.000000 11 H 5.567391 3.891624 1.088234 2.156521 3.409417 12 H 5.933330 3.408879 2.156516 1.089388 2.159624 13 H 4.771748 2.157948 3.409924 2.160042 1.088635 14 S 3.582830 4.381601 3.896184 4.984033 5.182793 15 O 1.993913 3.519418 4.198546 4.922323 4.650574 16 O 4.370104 5.585066 5.047426 6.232442 6.458890 17 H 5.006450 4.595628 2.661849 4.051377 4.840650 18 H 4.080335 4.200094 3.179949 4.392693 4.803284 19 H 1.803793 3.246821 4.215940 4.845840 4.459915 11 12 13 14 15 11 H 0.000000 12 H 2.481074 0.000000 13 H 4.306301 2.486403 0.000000 14 S 4.230859 5.921564 6.215463 0.000000 15 O 4.892659 5.972806 5.570439 1.688666 0.000000 16 O 5.248917 7.162708 7.509070 1.461449 2.581312 17 H 2.429081 4.740599 5.910348 2.426226 3.676675 18 H 3.384629 5.270932 5.872420 2.451852 3.127368 19 H 4.984877 5.916894 5.349746 3.029342 2.082235 16 17 18 19 16 O 0.000000 17 H 3.021070 0.000000 18 H 2.693062 1.751918 0.000000 19 H 3.439936 4.006065 2.635631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814475 0.6978404 0.5734860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0785127341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781112688203E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-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 -0.000061706 -0.000076267 -0.000276012 2 6 0.000009045 -0.000040828 -0.000097272 3 6 0.000016043 -0.000050289 -0.000282932 4 6 0.000002706 -0.000210538 -0.000433228 5 1 -0.000002504 -0.000002638 0.000037117 6 1 -0.000004942 -0.000007156 -0.000024095 7 6 0.000026912 0.000015348 0.000264999 8 6 0.000121612 0.000023166 -0.000191185 9 6 0.000129394 0.000082362 0.000174985 10 6 0.000126298 0.000088109 0.000412557 11 1 0.000014466 0.000006861 -0.000031907 12 1 0.000012739 0.000011546 0.000023618 13 1 -0.000001754 0.000005898 0.000063847 14 16 -0.000775580 -0.000004359 0.000201505 15 8 0.000108063 -0.000233796 -0.000555152 16 8 0.000271090 0.000435428 0.000869011 17 1 0.000009932 0.000014242 -0.000066529 18 1 0.000014314 -0.000053622 -0.000058016 19 1 -0.000016126 -0.000003468 -0.000031313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869011 RMS 0.000223162 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023401818 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.56293 # 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 -0.288791 1.656807 0.456139 2 6 0 0.873467 0.725040 0.256708 3 6 0 0.633235 -0.663261 0.311622 4 6 0 -0.736974 -1.144486 0.605013 5 1 0 2.340502 2.274443 -0.088395 6 1 0 -0.068010 2.705452 0.171517 7 6 0 2.156084 1.202074 -0.034917 8 6 0 1.687781 -1.559249 0.079703 9 6 0 2.965851 -1.074642 -0.206706 10 6 0 3.201172 0.303415 -0.264784 11 1 0 1.511823 -2.632243 0.124314 12 1 0 3.782252 -1.772979 -0.387154 13 1 0 4.198261 0.676168 -0.492762 14 16 0 -1.956910 -0.270825 -0.466617 15 8 0 -1.338180 1.299383 -0.450118 16 8 0 -3.203401 -0.321515 0.295122 17 1 0 -0.860004 -2.231160 0.447637 18 1 0 -0.997729 -0.985693 1.672359 19 1 0 -0.672590 1.638131 1.493984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502932 0.000000 3 C 2.500747 1.410002 0.000000 4 C 2.840823 2.491980 1.481597 0.000000 5 H 2.755209 2.161467 3.421239 4.651962 0.000000 6 H 1.108787 2.194463 3.443777 3.931597 2.460540 7 C 2.534824 1.399183 2.432824 3.779635 1.089424 8 C 3.793620 2.431546 1.403085 2.515436 3.892492 9 C 4.300333 2.798513 2.424663 3.791395 3.409021 10 C 3.811987 2.422382 2.803749 4.285086 2.157966 11 H 4.663503 3.419996 2.164229 2.738901 4.980714 12 H 5.389617 3.887890 3.411168 4.669348 4.306916 13 H 4.689958 3.408570 3.892366 5.373680 2.483800 14 S 2.711063 3.086418 2.732858 1.843886 5.008910 15 O 1.431877 2.391831 2.884216 2.728965 3.822864 16 O 3.526277 4.209228 3.851861 2.618506 6.133591 17 H 3.929713 3.432272 2.169463 1.104882 5.552569 18 H 2.994092 2.903799 2.148398 1.110151 4.987236 19 H 1.106694 2.180568 2.898200 2.921878 3.462303 6 7 8 9 10 6 H 0.000000 7 C 2.692462 0.000000 8 C 4.612906 2.803097 0.000000 9 C 4.861735 2.422534 1.396544 0.000000 10 C 4.080159 1.397368 2.424570 1.399210 0.000000 11 H 5.566784 3.891325 1.088240 2.156361 3.409309 12 H 5.932367 3.408730 2.156489 1.089380 2.159639 13 H 4.770779 2.157936 3.409885 2.160092 1.088625 14 S 3.582370 4.390047 3.904135 4.994721 5.193871 15 O 1.994189 3.520191 4.196300 4.921374 4.651024 16 O 4.359871 5.581606 5.049955 6.235278 6.459302 17 H 5.007358 4.595296 2.660460 4.050045 4.839914 18 H 4.091631 4.200911 3.174505 4.387341 4.800531 19 H 1.803776 3.244855 4.218386 4.846621 4.458785 11 12 13 14 15 11 H 0.000000 12 H 2.480884 0.000000 13 H 4.306195 2.486471 0.000000 14 S 4.237640 5.933023 6.227648 0.000000 15 O 4.889803 5.971784 5.571570 1.687795 0.000000 16 O 5.253758 7.167398 7.510041 1.461696 2.581035 17 H 2.427131 4.738919 5.909564 2.425279 3.674147 18 H 3.377191 5.263994 5.869228 2.450772 3.137258 19 H 4.988361 5.917768 5.347684 3.022837 2.082616 16 17 18 19 16 O 0.000000 17 H 3.026799 0.000000 18 H 2.683822 1.752171 0.000000 19 H 3.417964 4.012652 2.649902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3864858 0.6968806 0.5727862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0708893376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782240162680E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 -0.000058325 -0.000069993 -0.000260275 2 6 0.000007386 -0.000037580 -0.000090405 3 6 0.000013427 -0.000046034 -0.000261646 4 6 -0.000000073 -0.000197613 -0.000403270 5 1 -0.000003183 -0.000003158 0.000034818 6 1 -0.000004638 -0.000006784 -0.000023201 7 6 0.000018675 0.000012305 0.000248361 8 6 0.000112732 0.000022819 -0.000178145 9 6 0.000114140 0.000076631 0.000161443 10 6 0.000110833 0.000079828 0.000384184 11 1 0.000013701 0.000007058 -0.000029778 12 1 0.000011135 0.000010721 0.000021665 13 1 -0.000003547 0.000004709 0.000059570 14 16 -0.000715531 -0.000004543 0.000202562 15 8 0.000094723 -0.000220677 -0.000512732 16 8 0.000280255 0.000409078 0.000795635 17 1 0.000009288 0.000016365 -0.000062004 18 1 0.000013840 -0.000050517 -0.000057142 19 1 -0.000014837 -0.000002616 -0.000029641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795635 RMS 0.000207220 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025494522 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.83209 # 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 -0.290573 1.654987 0.448528 2 6 0 0.872921 0.723783 0.254187 3 6 0 0.633497 -0.664764 0.303876 4 6 0 -0.736288 -1.150139 0.592873 5 1 0 2.340831 2.275510 -0.076542 6 1 0 -0.069486 2.703356 0.163208 7 6 0 2.157083 1.202803 -0.027715 8 6 0 1.690349 -1.558954 0.074624 9 6 0 2.969787 -1.072488 -0.202088 10 6 0 3.204513 0.305961 -0.253490 11 1 0 1.515065 -2.632258 0.114294 12 1 0 3.787810 -1.769584 -0.379933 13 1 0 4.202845 0.680299 -0.473225 14 16 0 -1.963767 -0.270873 -0.465326 15 8 0 -1.335927 1.294897 -0.461504 16 8 0 -3.199814 -0.312595 0.314244 17 1 0 -0.857215 -2.235584 0.425153 18 1 0 -0.995022 -1.002285 1.662500 19 1 0 -0.678153 1.637516 1.484969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502873 0.000000 3 C 2.501214 1.409913 0.000000 4 C 2.843981 2.493160 1.481695 0.000000 5 H 2.754095 2.161480 3.421245 4.653155 0.000000 6 H 1.108768 2.194338 3.443574 3.934294 2.459707 7 C 2.534226 1.399286 2.432914 3.780617 1.089425 8 C 3.793846 2.431320 1.403235 2.514812 3.892183 9 C 4.300276 2.798504 2.424972 3.791172 3.408877 10 C 3.811604 2.422526 2.804119 4.285612 2.157865 11 H 4.663959 3.419786 2.164287 2.737573 4.980412 12 H 5.389549 3.887874 3.411438 4.668782 4.306806 13 H 4.689398 3.408726 3.892727 5.374208 2.483778 14 S 2.709916 3.090929 2.737262 1.843800 5.016452 15 O 1.431987 2.391108 2.881789 2.729374 3.824702 16 O 3.514696 4.202958 3.849468 2.616882 6.127785 17 H 3.931687 3.432267 2.168965 1.104963 5.552402 18 H 3.005174 2.907210 2.147523 1.110363 4.989602 19 H 1.106676 2.180725 2.901016 2.927496 3.458268 6 7 8 9 10 6 H 0.000000 7 C 2.691787 0.000000 8 C 4.612174 2.802787 0.000000 9 C 4.860825 2.422364 1.396489 0.000000 10 C 4.079241 1.397287 2.424512 1.399235 0.000000 11 H 5.566146 3.891022 1.088247 2.156200 3.409198 12 H 5.931351 3.408579 2.156462 1.089372 2.159655 13 H 4.769761 2.157923 3.409843 2.160142 1.088614 14 S 3.581815 4.398253 3.911938 5.005181 5.204683 15 O 1.994466 3.521047 4.194073 4.920466 4.651544 16 O 4.349452 5.577608 5.052180 6.237629 6.459128 17 H 5.008219 4.594952 2.659094 4.048725 4.839177 18 H 4.103203 4.201787 3.168982 4.381933 4.797773 19 H 1.803759 3.242800 4.220934 4.847448 4.457619 11 12 13 14 15 11 H 0.000000 12 H 2.480693 0.000000 13 H 4.306087 2.486541 0.000000 14 S 4.244334 5.944246 6.239543 0.000000 15 O 4.886947 5.970794 5.572779 1.686960 0.000000 16 O 5.258412 7.171581 7.510347 1.461944 2.580676 17 H 2.425221 4.737254 5.908779 2.424355 3.671460 18 H 3.369613 5.256973 5.866025 2.449709 3.147166 19 H 4.991986 5.918700 5.345552 3.016356 2.082981 16 17 18 19 16 O 0.000000 17 H 3.032813 0.000000 18 H 2.674803 1.752439 0.000000 19 H 3.395925 4.019474 2.664671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912431 0.6959791 0.5721398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653414085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783284105466E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 -0.000054312 -0.000063791 -0.000243971 2 6 0.000006310 -0.000034396 -0.000084572 3 6 0.000011140 -0.000042067 -0.000241045 4 6 -0.000002709 -0.000184686 -0.000374078 5 1 -0.000003777 -0.000003625 0.000032311 6 1 -0.000004286 -0.000006407 -0.000022201 7 6 0.000011263 0.000009164 0.000230361 8 6 0.000104517 0.000022395 -0.000164308 9 6 0.000100070 0.000070654 0.000149422 10 6 0.000096549 0.000071673 0.000355778 11 1 0.000012979 0.000007189 -0.000027514 12 1 0.000009604 0.000009905 0.000019992 13 1 -0.000005234 0.000003554 0.000055291 14 16 -0.000657743 -0.000003521 0.000202616 15 8 0.000080878 -0.000206055 -0.000469226 16 8 0.000286125 0.000380631 0.000722965 17 1 0.000008654 0.000018649 -0.000057510 18 1 0.000013413 -0.000047429 -0.000056490 19 1 -0.000013441 -0.000001836 -0.000027820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722965 RMS 0.000191390 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027985357 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.10125 # 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 -0.292376 1.653217 0.440809 2 6 0 0.872297 0.722517 0.251628 3 6 0 0.633725 -0.666262 0.296128 4 6 0 -0.735620 -1.155837 0.580631 5 1 0 2.340993 2.276525 -0.064670 6 1 0 -0.070951 2.701258 0.154610 7 6 0 2.157946 1.203494 -0.020503 8 6 0 1.692877 -1.558651 0.069568 9 6 0 2.973616 -1.070353 -0.197447 10 6 0 3.207693 0.308463 -0.242161 11 1 0 1.518306 -2.632250 0.104304 12 1 0 3.793243 -1.766209 -0.372693 13 1 0 4.207210 0.684366 -0.453634 14 16 0 -1.970522 -0.270909 -0.463959 15 8 0 -1.333818 1.290397 -0.472787 16 8 0 -3.195816 -0.303614 0.333282 17 1 0 -0.854433 -2.239912 0.402346 18 1 0 -0.992311 -1.019145 1.652450 19 1 0 -0.683633 1.637132 1.475875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502816 0.000000 3 C 2.501715 1.409825 0.000000 4 C 2.847245 2.494365 1.481800 0.000000 5 H 2.752936 2.161494 3.421248 4.654361 0.000000 6 H 1.108751 2.194207 3.443369 3.937063 2.458852 7 C 2.533602 1.399388 2.433001 3.781605 1.089428 8 C 3.794094 2.431096 1.403386 2.514169 3.891870 9 C 4.300222 2.798499 2.425283 3.790930 3.408730 10 C 3.811207 2.422673 2.804489 4.286127 2.157763 11 H 4.664443 3.419575 2.164345 2.736213 4.980104 12 H 5.389485 3.887861 3.411710 4.668189 4.306694 13 H 4.688814 3.408885 3.893089 5.374721 2.483753 14 S 2.708697 3.095250 2.741557 1.843704 5.023745 15 O 1.432095 2.390440 2.879404 2.729760 3.826649 16 O 3.502957 4.196326 3.846852 2.615345 6.121416 17 H 3.933680 3.432244 2.168471 1.105042 5.552212 18 H 3.016539 2.910748 2.146656 1.110573 4.992080 19 H 1.106663 2.180876 2.903939 2.933401 3.454051 6 7 8 9 10 6 H 0.000000 7 C 2.691085 0.000000 8 C 4.611415 2.802472 0.000000 9 C 4.859875 2.422191 1.396433 0.000000 10 C 4.078284 1.397205 2.424450 1.399259 0.000000 11 H 5.565480 3.890713 1.088254 2.156038 3.409085 12 H 5.930287 3.408427 2.156435 1.089365 2.159670 13 H 4.768697 2.157911 3.409800 2.160191 1.088604 14 S 3.581169 4.406219 3.919620 5.015440 5.215244 15 O 1.994741 3.522006 4.191909 4.919648 4.652172 16 O 4.338889 5.573087 5.054105 6.239507 6.458382 17 H 5.009029 4.594592 2.657752 4.047416 4.838437 18 H 4.115074 4.202740 3.163356 4.376451 4.795012 19 H 1.803742 3.240642 4.223568 4.848294 4.456392 11 12 13 14 15 11 H 0.000000 12 H 2.480502 0.000000 13 H 4.305977 2.486612 0.000000 14 S 4.250973 5.955270 6.251162 0.000000 15 O 4.884137 5.969892 5.574104 1.686163 0.000000 16 O 5.262881 7.175272 7.510002 1.462193 2.580243 17 H 2.423355 4.735607 5.907989 2.423450 3.668616 18 H 3.361854 5.249842 5.862812 2.448661 3.157094 19 H 4.995734 5.919658 5.343325 3.009926 2.083326 16 17 18 19 16 O 0.000000 17 H 3.039094 0.000000 18 H 2.666013 1.752724 0.000000 19 H 3.373881 4.026550 2.679976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957161 0.6951323 0.5715421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615529776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784244798485E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-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 -0.000049803 -0.000057678 -0.000227081 2 6 0.000005766 -0.000031265 -0.000079377 3 6 0.000009140 -0.000038278 -0.000220955 4 6 -0.000005262 -0.000171750 -0.000345355 5 1 -0.000004281 -0.000004033 0.000029650 6 1 -0.000003905 -0.000006030 -0.000021086 7 6 0.000004701 0.000006009 0.000211401 8 6 0.000096858 0.000021899 -0.000149946 9 6 0.000086924 0.000064466 0.000138452 10 6 0.000083316 0.000063761 0.000327338 11 1 0.000012285 0.000007257 -0.000025149 12 1 0.000008132 0.000009092 0.000018520 13 1 -0.000006809 0.000002439 0.000051020 14 16 -0.000602028 -0.000001674 0.000201764 15 8 0.000067028 -0.000190370 -0.000425395 16 8 0.000288876 0.000350510 0.000651114 17 1 0.000008039 0.000021092 -0.000053002 18 1 0.000013023 -0.000044313 -0.000056034 19 1 -0.000011998 -0.000001137 -0.000025881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651114 RMS 0.000175713 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030978208 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.37041 # 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 -0.294189 1.651503 0.432981 2 6 0 0.871595 0.721241 0.249006 3 6 0 0.633920 -0.667758 0.288364 4 6 0 -0.734970 -1.161583 0.568257 5 1 0 2.340988 2.277483 -0.052831 6 1 0 -0.072392 2.699159 0.145725 7 6 0 2.158675 1.204143 -0.013308 8 6 0 1.695374 -1.558344 0.064557 9 6 0 2.977349 -1.068243 -0.192750 10 6 0 3.210720 0.310917 -0.230799 11 1 0 1.521557 -2.632219 0.094385 12 1 0 3.798570 -1.762863 -0.365368 13 1 0 4.211362 0.688361 -0.433991 14 16 0 -1.977180 -0.270920 -0.462515 15 8 0 -1.331872 1.285905 -0.483939 16 8 0 -3.191411 -0.294602 0.352234 17 1 0 -0.851656 -2.244134 0.379164 18 1 0 -0.989592 -1.036302 1.642179 19 1 0 -0.688995 1.636982 1.466714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502759 0.000000 3 C 2.502253 1.409736 0.000000 4 C 2.850621 2.495595 1.481911 0.000000 5 H 2.751731 2.161507 3.421248 4.655581 0.000000 6 H 1.108736 2.194069 3.443161 3.939908 2.457975 7 C 2.532952 1.399492 2.433084 3.782599 1.089430 8 C 3.794365 2.430872 1.403537 2.513504 3.891550 9 C 4.300176 2.798500 2.425597 3.790666 3.408579 10 C 3.810795 2.422826 2.804859 4.286631 2.157657 11 H 4.664960 3.419364 2.164402 2.734819 4.979790 12 H 5.389428 3.887854 3.411984 4.667567 4.306578 13 H 4.688205 3.409048 3.893449 5.375220 2.483725 14 S 2.707412 3.099381 2.745750 1.843599 5.030782 15 O 1.432198 2.389837 2.877080 2.730129 3.828705 16 O 3.491094 4.189344 3.844019 2.613891 6.114502 17 H 3.935690 3.432198 2.167982 1.105120 5.551992 18 H 3.028207 2.914430 2.145794 1.110783 4.994696 19 H 1.106656 2.181017 2.906964 2.939610 3.449646 6 7 8 9 10 6 H 0.000000 7 C 2.690358 0.000000 8 C 4.610631 2.802149 0.000000 9 C 4.858889 2.422016 1.396376 0.000000 10 C 4.077290 1.397123 2.424385 1.399282 0.000000 11 H 5.564792 3.890397 1.088261 2.155876 3.408969 12 H 5.929183 3.408273 2.156409 1.089357 2.159685 13 H 4.767591 2.157899 3.409754 2.160241 1.088593 14 S 3.580439 4.413943 3.927202 5.025520 5.225565 15 O 1.995008 3.523081 4.189847 4.918962 4.652937 16 O 4.328225 5.568059 5.055736 6.240923 6.457078 17 H 5.009781 4.594208 2.656435 4.046120 4.837690 18 H 4.127263 4.203786 3.157604 4.370882 4.792251 19 H 1.803727 3.238370 4.226271 4.849138 4.455084 11 12 13 14 15 11 H 0.000000 12 H 2.480311 0.000000 13 H 4.305866 2.486685 0.000000 14 S 4.257585 5.966123 6.262514 0.000000 15 O 4.881415 5.969128 5.575571 1.685403 0.000000 16 O 5.267163 7.178480 7.509022 1.462441 2.579742 17 H 2.421538 4.733979 5.907191 2.422561 3.665615 18 H 3.353877 5.242579 5.859596 2.447627 3.167046 19 H 4.999591 5.920618 5.340979 3.003570 2.083649 16 17 18 19 16 O 0.000000 17 H 3.045629 0.000000 18 H 2.657458 1.753024 0.000000 19 H 3.351890 4.033893 2.695848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999005 0.6943371 0.5709894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592534111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785122691700E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-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 -0.000044974 -0.000051703 -0.000209682 2 6 0.000005721 -0.000028128 -0.000074487 3 6 0.000007385 -0.000034673 -0.000201205 4 6 -0.000007703 -0.000158763 -0.000316873 5 1 -0.000004694 -0.000004381 0.000026909 6 1 -0.000003509 -0.000005660 -0.000019852 7 6 -0.000001038 0.000002932 0.000191852 8 6 0.000089587 0.000021356 -0.000135275 9 6 0.000074557 0.000058164 0.000128147 10 6 0.000071065 0.000056111 0.000298895 11 1 0.000011601 0.000007275 -0.000022732 12 1 0.000006697 0.000008291 0.000017171 13 1 -0.000008281 0.000001373 0.000046748 14 16 -0.000548228 0.000000548 0.000199960 15 8 0.000053615 -0.000173935 -0.000381812 16 8 0.000288638 0.000319173 0.000580288 17 1 0.000007435 0.000023696 -0.000048427 18 1 0.000012665 -0.000041150 -0.000055762 19 1 -0.000010538 -0.000000526 -0.000023863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580288 RMS 0.000160235 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034614426 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.63957 # 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 -0.296002 1.649847 0.425048 2 6 0 0.870818 0.719953 0.246305 3 6 0 0.634085 -0.669250 0.280578 4 6 0 -0.734335 -1.167375 0.555727 5 1 0 2.340816 2.278380 -0.041067 6 1 0 -0.073798 2.697064 0.136555 7 6 0 2.159272 1.204746 -0.006156 8 6 0 1.697845 -1.558034 0.059610 9 6 0 2.980994 -1.066161 -0.187969 10 6 0 3.213597 0.313317 -0.219405 11 1 0 1.524823 -2.632170 0.084575 12 1 0 3.803803 -1.759551 -0.357903 13 1 0 4.215304 0.692278 -0.414299 14 16 0 -1.983747 -0.270895 -0.460995 15 8 0 -1.330108 1.281441 -0.494938 16 8 0 -3.186603 -0.285589 0.371100 17 1 0 -0.848884 -2.248240 0.355559 18 1 0 -0.986864 -1.053779 1.631658 19 1 0 -0.694209 1.637070 1.457498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502705 0.000000 3 C 2.502827 1.409647 0.000000 4 C 2.854111 2.496852 1.482029 0.000000 5 H 2.750478 2.161520 3.421244 4.656817 0.000000 6 H 1.108723 2.193926 3.442951 3.942829 2.457073 7 C 2.532277 1.399598 2.433162 3.783601 1.089434 8 C 3.794663 2.430649 1.403691 2.512816 3.891223 9 C 4.300138 2.798506 2.425913 3.790382 3.408425 10 C 3.810370 2.422984 2.805228 4.287126 2.157550 11 H 4.665511 3.419153 2.164459 2.733387 4.979470 12 H 5.389379 3.887854 3.412261 4.666914 4.306460 13 H 4.687572 3.409216 3.893808 5.375704 2.483693 14 S 2.706069 3.103321 2.749848 1.843484 5.037558 15 O 1.432296 2.389306 2.874835 2.730484 3.830870 16 O 3.479137 4.182028 3.840969 2.612518 6.107060 17 H 3.937714 3.432126 2.167494 1.105196 5.551737 18 H 3.040196 2.918272 2.144937 1.110991 4.997474 19 H 1.106655 2.181147 2.910089 2.946135 3.445048 6 7 8 9 10 6 H 0.000000 7 C 2.689606 0.000000 8 C 4.609826 2.801820 0.000000 9 C 4.857873 2.421838 1.396318 0.000000 10 C 4.076263 1.397040 2.424316 1.399305 0.000000 11 H 5.564083 3.890074 1.088268 2.155712 3.408849 12 H 5.928043 3.408118 2.156382 1.089350 2.159701 13 H 4.766446 2.157886 3.409706 2.160290 1.088583 14 S 3.579630 4.421426 3.934702 5.035439 5.235653 15 O 1.995265 3.524282 4.187916 4.918441 4.653862 16 O 4.317497 5.562536 5.057071 6.241882 6.455226 17 H 5.010464 4.593796 2.655146 4.044836 4.836933 18 H 4.139788 4.204943 3.151709 4.365213 4.789495 19 H 1.803715 3.235977 4.229031 4.849962 4.453681 11 12 13 14 15 11 H 0.000000 12 H 2.480120 0.000000 13 H 4.305753 2.486761 0.000000 14 S 4.264192 5.976827 6.273606 0.000000 15 O 4.878813 5.968539 5.577205 1.684680 0.000000 16 O 5.271249 7.181210 7.507417 1.462689 2.579182 17 H 2.419777 4.732372 5.906381 2.421687 3.662454 18 H 3.345647 5.235165 5.856382 2.446606 3.177024 19 H 5.003541 5.921556 5.338500 2.997308 2.083949 16 17 18 19 16 O 0.000000 17 H 3.052403 0.000000 18 H 2.649146 1.753341 0.000000 19 H 3.330001 4.041513 2.712314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037908 0.6935914 0.5704785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582167259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785918442316E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-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 -0.000039959 -0.000045905 -0.000191825 2 6 0.000006131 -0.000024990 -0.000069682 3 6 0.000005819 -0.000031214 -0.000181701 4 6 -0.000010044 -0.000145739 -0.000288427 5 1 -0.000005015 -0.000004670 0.000024137 6 1 -0.000003111 -0.000005300 -0.000018501 7 6 -0.000005963 0.000000004 0.000172074 8 6 0.000082606 0.000020788 -0.000120551 9 6 0.000062856 0.000051815 0.000118208 10 6 0.000059720 0.000048785 0.000270487 11 1 0.000010918 0.000007239 -0.000020302 12 1 0.000005295 0.000007505 0.000015893 13 1 -0.000009642 0.000000360 0.000042478 14 16 -0.000496181 0.000002839 0.000197217 15 8 0.000040989 -0.000157114 -0.000338989 16 8 0.000285501 0.000287070 0.000510678 17 1 0.000006848 0.000026448 -0.000043753 18 1 0.000012331 -0.000037919 -0.000055646 19 1 -0.000009098 -0.000000002 -0.000021795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510678 RMS 0.000145007 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039073096 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.90873 # 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 -0.297808 1.648254 0.417013 2 6 0 0.869970 0.718655 0.243509 3 6 0 0.634222 -0.670739 0.272762 4 6 0 -0.733716 -1.173212 0.543022 5 1 0 2.340479 2.279214 -0.029415 6 1 0 -0.075158 2.694974 0.127104 7 6 0 2.159740 1.205302 0.000933 8 6 0 1.700294 -1.557725 0.054747 9 6 0 2.984556 -1.064114 -0.183080 10 6 0 3.216328 0.315659 -0.207983 11 1 0 1.528109 -2.632103 0.074908 12 1 0 3.808948 -1.756282 -0.350254 13 1 0 4.219041 0.696110 -0.394568 14 16 0 -1.990228 -0.270828 -0.459399 15 8 0 -1.328536 1.277025 -0.505765 16 8 0 -3.181395 -0.276605 0.389877 17 1 0 -0.846118 -2.252215 0.331491 18 1 0 -0.984126 -1.071599 1.620858 19 1 0 -0.699251 1.637397 1.448237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502652 0.000000 3 C 2.503440 1.409556 0.000000 4 C 2.857720 2.498136 1.482152 0.000000 5 H 2.749176 2.161533 3.421234 4.658069 0.000000 6 H 1.108713 2.193776 3.442740 3.945827 2.456147 7 C 2.531575 1.399705 2.433233 3.784611 1.089438 8 C 3.794990 2.430427 1.403846 2.512105 3.890888 9 C 4.300112 2.798521 2.426233 3.790076 3.408267 10 C 3.809932 2.423148 2.805596 4.287610 2.157439 11 H 4.666098 3.418941 2.164517 2.731913 4.979143 12 H 5.389342 3.887861 3.412541 4.666231 4.306340 13 H 4.686914 3.409388 3.894166 5.376174 2.483656 14 S 2.704673 3.107071 2.753857 1.843358 5.044068 15 O 1.432386 2.388853 2.872683 2.730830 3.833140 16 O 3.467116 4.174389 3.837706 2.611224 6.099107 17 H 3.939747 3.432021 2.167008 1.105272 5.551441 18 H 3.052519 2.922289 2.144086 1.111198 5.000434 19 H 1.106660 2.181263 2.913311 2.952986 3.440253 6 7 8 9 10 6 H 0.000000 7 C 2.688831 0.000000 8 C 4.609003 2.801482 0.000000 9 C 4.856831 2.421658 1.396260 0.000000 10 C 4.075206 1.396957 2.424243 1.399326 0.000000 11 H 5.563357 3.889744 1.088276 2.155548 3.408727 12 H 5.926874 3.407961 2.156356 1.089342 2.159718 13 H 4.765264 2.157873 3.409654 2.160340 1.088572 14 S 3.578751 4.428668 3.942132 5.045209 5.245513 15 O 1.995510 3.525615 4.186143 4.918111 4.654964 16 O 4.306744 5.556532 5.058109 6.242387 6.452835 17 H 5.011071 4.593351 2.653887 4.043566 4.836164 18 H 4.152661 4.206225 3.145653 4.359436 4.786749 19 H 1.803706 3.233454 4.231836 4.850751 4.452170 11 12 13 14 15 11 H 0.000000 12 H 2.479929 0.000000 13 H 4.305639 2.486839 0.000000 14 S 4.270809 5.987398 6.284441 0.000000 15 O 4.876360 5.968156 5.579018 1.683994 0.000000 16 O 5.275131 7.183462 7.505197 1.462936 2.578571 17 H 2.418079 4.730789 5.905558 2.420824 3.659134 18 H 3.337134 5.227584 5.853177 2.445597 3.187033 19 H 5.007574 5.922456 5.335873 2.991156 2.084224 16 17 18 19 16 O 0.000000 17 H 3.059405 0.000000 18 H 2.641083 1.753673 0.000000 19 H 3.308258 4.049416 2.729397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073807 0.6928932 0.5700070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582562550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000121 -0.000161 -0.000277 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786632935913E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-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 -0.000034875 -0.000040328 -0.000173593 2 6 0.000006952 -0.000021827 -0.000064769 3 6 0.000004421 -0.000027911 -0.000162386 4 6 -0.000012296 -0.000132701 -0.000259889 5 1 -0.000005245 -0.000004899 0.000021372 6 1 -0.000002723 -0.000004953 -0.000017041 7 6 -0.000010107 -0.000002730 0.000152370 8 6 0.000075830 0.000020209 -0.000105979 9 6 0.000051746 0.000045501 0.000108362 10 6 0.000049241 0.000041825 0.000242196 11 1 0.000010229 0.000007159 -0.000017890 12 1 0.000003922 0.000006738 0.000014644 13 1 -0.000010890 -0.000000591 0.000038223 14 16 -0.000445834 0.000004918 0.000193583 15 8 0.000029412 -0.000140216 -0.000297330 16 8 0.000279624 0.000254645 0.000442453 17 1 0.000006278 0.000029335 -0.000038951 18 1 0.000012019 -0.000034603 -0.000055667 19 1 -0.000007704 0.000000429 -0.000019708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445834 RMS 0.000130092 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044622591 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.17789 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299600 1.646727 0.408879 2 6 0 0.869053 0.717348 0.240608 3 6 0 0.634332 -0.672222 0.264913 4 6 0 -0.733113 -1.179092 0.530122 5 1 0 2.339980 2.279983 -0.017908 6 1 0 -0.076463 2.692894 0.117378 7 6 0 2.160081 1.205808 0.007940 8 6 0 1.702724 -1.557417 0.049984 9 6 0 2.988038 -1.062106 -0.178067 10 6 0 3.218916 0.317940 -0.196538 11 1 0 1.531416 -2.632023 0.065415 12 1 0 3.814010 -1.753063 -0.342384 13 1 0 4.222573 0.699853 -0.374806 14 16 0 -1.996624 -0.270710 -0.457725 15 8 0 -1.327166 1.272672 -0.516408 16 8 0 -3.175791 -0.267676 0.408564 17 1 0 -0.843355 -2.256042 0.306926 18 1 0 -0.981380 -1.089777 1.609755 19 1 0 -0.704102 1.637965 1.438940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502601 0.000000 3 C 2.504092 1.409464 0.000000 4 C 2.861449 2.499448 1.482282 0.000000 5 H 2.747825 2.161547 3.421218 4.659339 0.000000 6 H 1.108706 2.193620 3.442528 3.948902 2.455197 7 C 2.530848 1.399815 2.433298 3.785630 1.089442 8 C 3.795345 2.430206 1.404004 2.511367 3.890546 9 C 4.300098 2.798543 2.426556 3.789747 3.408107 10 C 3.809483 2.423320 2.805963 4.288085 2.157325 11 H 4.666722 3.418728 2.164574 2.730394 4.978808 12 H 5.389318 3.887876 3.412825 4.665515 4.306217 13 H 4.686234 3.409566 3.894522 5.376631 2.483616 14 S 2.703231 3.110632 2.757780 1.843220 5.050308 15 O 1.432468 2.388480 2.870636 2.731167 3.835510 16 O 3.455056 4.166442 3.834231 2.610006 6.090662 17 H 3.941785 3.431878 2.166521 1.105347 5.551096 18 H 3.065189 2.926494 2.143240 1.111404 5.003599 19 H 1.106673 2.181364 2.916626 2.960170 3.435262 6 7 8 9 10 6 H 0.000000 7 C 2.688034 0.000000 8 C 4.608166 2.801135 0.000000 9 C 4.855767 2.421476 1.396200 0.000000 10 C 4.074122 1.396872 2.424165 1.399347 0.000000 11 H 5.562618 3.889405 1.088284 2.155382 3.408600 12 H 5.925680 3.407803 2.156330 1.089335 2.159735 13 H 4.764050 2.157860 3.409598 2.160389 1.088561 14 S 3.577808 4.435668 3.949501 5.054837 5.255149 15 O 1.995739 3.527082 4.184548 4.917993 4.656253 16 O 4.295998 5.550062 5.058845 6.242438 6.449912 17 H 5.011588 4.592867 2.652662 4.042311 4.835380 18 H 4.165893 4.207648 3.139424 4.353544 4.784019 19 H 1.803699 3.230799 4.234676 4.851494 4.450542 11 12 13 14 15 11 H 0.000000 12 H 2.479739 0.000000 13 H 4.305522 2.486919 0.000000 14 S 4.277446 5.997845 6.295021 0.000000 15 O 4.874080 5.968002 5.581020 1.683344 0.000000 16 O 5.278796 7.185235 7.502371 1.463181 2.577917 17 H 2.416450 4.729232 5.904719 2.419972 3.655650 18 H 3.328310 5.219823 5.849990 2.444599 3.197078 19 H 5.011678 5.923303 5.333091 2.985129 2.084475 16 17 18 19 16 O 0.000000 17 H 3.066624 0.000000 18 H 2.633277 1.754020 0.000000 19 H 3.286699 4.057603 2.747115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106637 0.6922416 0.5695729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592230236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000119 -0.000162 -0.000286 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787267296743E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-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 -0.000029814 -0.000035016 -0.000155081 2 6 0.000008120 -0.000018668 -0.000059605 3 6 0.000003155 -0.000024739 -0.000143236 4 6 -0.000014453 -0.000119691 -0.000231171 5 1 -0.000005388 -0.000005073 0.000018650 6 1 -0.000002354 -0.000004626 -0.000015482 7 6 -0.000013481 -0.000005231 0.000132983 8 6 0.000069236 0.000019629 -0.000091750 9 6 0.000041169 0.000039278 0.000098423 10 6 0.000039588 0.000035284 0.000214125 11 1 0.000009531 0.000007040 -0.000015533 12 1 0.000002576 0.000005996 0.000013385 13 1 -0.000012021 -0.000001477 0.000033997 14 16 -0.000397161 0.000006568 0.000189089 15 8 0.000019070 -0.000123513 -0.000257160 16 8 0.000271154 0.000222317 0.000375800 17 1 0.000005725 0.000032341 -0.000034000 18 1 0.000011727 -0.000031189 -0.000055807 19 1 -0.000006378 0.000000768 -0.000017628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397161 RMS 0.000115559 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051644311 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.44705 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301372 1.645271 0.400651 2 6 0 0.868070 0.716033 0.237597 3 6 0 0.634416 -0.673697 0.257030 4 6 0 -0.732526 -1.185010 0.517015 5 1 0 2.339321 2.280688 -0.006572 6 1 0 -0.077705 2.690826 0.107383 7 6 0 2.160298 1.206265 0.014852 8 6 0 1.705133 -1.557114 0.045336 9 6 0 2.991440 -1.060142 -0.172914 10 6 0 3.221360 0.320154 -0.185074 11 1 0 1.534742 -2.631931 0.056122 12 1 0 3.818987 -1.749899 -0.334265 13 1 0 4.225902 0.703501 -0.355026 14 16 0 -2.002938 -0.270537 -0.455973 15 8 0 -1.326004 1.268396 -0.526857 16 8 0 -3.169793 -0.258826 0.427158 17 1 0 -0.840598 -2.259704 0.281834 18 1 0 -0.978628 -1.108329 1.598323 19 1 0 -0.708747 1.638778 1.429616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502553 0.000000 3 C 2.504783 1.409369 0.000000 4 C 2.865297 2.500789 1.482418 0.000000 5 H 2.746425 2.161561 3.421196 4.660628 0.000000 6 H 1.108701 2.193457 3.442314 3.952050 2.454224 7 C 2.530096 1.399927 2.433356 3.786660 1.089447 8 C 3.795732 2.429987 1.404163 2.510602 3.890195 9 C 4.300098 2.798574 2.426882 3.789395 3.407943 10 C 3.809022 2.423498 2.806328 4.288550 2.157209 11 H 4.667384 3.418515 2.164632 2.728828 4.978465 12 H 5.389308 3.887899 3.413113 4.664767 4.306092 13 H 4.685529 3.409750 3.894876 5.377075 2.483571 14 S 2.701749 3.114008 2.761620 1.843072 5.056276 15 O 1.432542 2.388191 2.868702 2.731499 3.837974 16 O 3.442982 4.158200 3.830544 2.608862 6.081743 17 H 3.943820 3.431693 2.166033 1.105422 5.550696 18 H 3.078214 2.930898 2.142400 1.111608 5.006986 19 H 1.106692 2.181449 2.920032 2.967690 3.430074 6 7 8 9 10 6 H 0.000000 7 C 2.687218 0.000000 8 C 4.607316 2.800780 0.000000 9 C 4.854686 2.421291 1.396138 0.000000 10 C 4.073015 1.396787 2.424081 1.399367 0.000000 11 H 5.561866 3.889058 1.088293 2.155214 3.408470 12 H 5.924467 3.407644 2.156303 1.089327 2.159754 13 H 4.762805 2.157846 3.409538 2.160439 1.088550 14 S 3.576809 4.442426 3.956814 5.064327 5.264560 15 O 1.995951 3.528684 4.183146 4.918098 4.657736 16 O 4.285290 5.543136 5.059273 6.242034 6.446463 17 H 5.012005 4.592341 2.651473 4.041072 4.834581 18 H 4.179490 4.209225 3.133009 4.347532 4.781314 19 H 1.803696 3.228009 4.237543 4.852180 4.448790 11 12 13 14 15 11 H 0.000000 12 H 2.479548 0.000000 13 H 4.305403 2.487003 0.000000 14 S 4.284110 6.008172 6.305345 0.000000 15 O 4.871990 5.968093 5.583215 1.682729 0.000000 16 O 5.282229 7.186523 7.498946 1.463424 2.577229 17 H 2.414899 4.727707 5.903863 2.419128 3.651999 18 H 3.319152 5.211873 5.846830 2.443611 3.207161 19 H 5.015843 5.924085 5.330145 2.979237 2.084700 16 17 18 19 16 O 0.000000 17 H 3.074050 0.000000 18 H 2.625736 1.754383 0.000000 19 H 3.265359 4.066073 2.765482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136334 0.6916356 0.5691749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610022659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787822890435E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 -0.000024859 -0.000030004 -0.000136394 2 6 0.000009589 -0.000015510 -0.000054114 3 6 0.000002005 -0.000021722 -0.000124263 4 6 -0.000016513 -0.000106767 -0.000202230 5 1 -0.000005447 -0.000005193 0.000016004 6 1 -0.000002013 -0.000004323 -0.000013836 7 6 -0.000016130 -0.000007476 0.000114132 8 6 0.000062780 0.000019063 -0.000078027 9 6 0.000031116 0.000033221 0.000088245 10 6 0.000030746 0.000029177 0.000186386 11 1 0.000008822 0.000006889 -0.000013257 12 1 0.000001262 0.000005287 0.000012094 13 1 -0.000013032 -0.000002293 0.000029816 14 16 -0.000350186 0.000007629 0.000183777 15 8 0.000010086 -0.000107242 -0.000218721 16 8 0.000260262 0.000190469 0.000310900 17 1 0.000005191 0.000035449 -0.000028885 18 1 0.000011453 -0.000027669 -0.000056050 19 1 -0.000005133 0.000001013 -0.000015578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350186 RMS 0.000101486 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060709300 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.71621 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303120 1.643889 0.392333 2 6 0 0.867024 0.714712 0.234471 3 6 0 0.634473 -0.675163 0.249116 4 6 0 -0.731955 -1.190962 0.503689 5 1 0 2.338509 2.281329 0.004572 6 1 0 -0.078879 2.688775 0.097127 7 6 0 2.160393 1.206671 0.021655 8 6 0 1.707520 -1.556816 0.040817 9 6 0 2.994761 -1.058225 -0.167611 10 6 0 3.223661 0.322301 -0.173599 11 1 0 1.538084 -2.631829 0.047055 12 1 0 3.823878 -1.746799 -0.325880 13 1 0 4.229026 0.707052 -0.335242 14 16 0 -2.009168 -0.270305 -0.454143 15 8 0 -1.325053 1.264209 -0.537105 16 8 0 -3.163406 -0.250077 0.445656 17 1 0 -0.837845 -2.263182 0.256195 18 1 0 -0.975873 -1.127261 1.586540 19 1 0 -0.713178 1.639835 1.420272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502507 0.000000 3 C 2.505513 1.409272 0.000000 4 C 2.869265 2.502160 1.482559 0.000000 5 H 2.744976 2.161576 3.421168 4.661938 0.000000 6 H 1.108700 2.193289 3.442100 3.955269 2.453231 7 C 2.529319 1.400041 2.433407 3.787700 1.089453 8 C 3.796150 2.429769 1.404326 2.509809 3.889836 9 C 4.300114 2.798614 2.427211 3.789020 3.407776 10 C 3.808551 2.423685 2.806692 4.289007 2.157089 11 H 4.668085 3.418302 2.164690 2.727213 4.978114 12 H 5.389314 3.887932 3.413404 4.663985 4.305965 13 H 4.684802 3.409939 3.895228 5.377507 2.483521 14 S 2.700234 3.117199 2.765379 1.842911 5.061971 15 O 1.432606 2.387986 2.866889 2.731827 3.840526 16 O 3.430917 4.149673 3.826645 2.607794 6.072367 17 H 3.945842 3.431458 2.165542 1.105497 5.550236 18 H 3.091602 2.935511 2.141568 1.111810 5.010613 19 H 1.106717 2.181517 2.923523 2.975548 3.424692 6 7 8 9 10 6 H 0.000000 7 C 2.686384 0.000000 8 C 4.606456 2.800415 0.000000 9 C 4.853592 2.421105 1.396074 0.000000 10 C 4.071886 1.396702 2.423993 1.399387 0.000000 11 H 5.561106 3.888702 1.088302 2.155046 3.408335 12 H 5.923239 3.407484 2.156277 1.089320 2.159774 13 H 4.761534 2.157832 3.409473 2.160489 1.088540 14 S 3.575761 4.448941 3.964072 5.073679 5.273745 15 O 1.996144 3.530419 4.181947 4.918437 4.659413 16 O 4.274650 5.535768 5.059386 6.241172 6.442494 17 H 5.012306 4.591766 2.650325 4.039851 4.833765 18 H 4.193457 4.210970 3.126400 4.341399 4.778641 19 H 1.803697 3.225085 4.240431 4.852805 4.446912 11 12 13 14 15 11 H 0.000000 12 H 2.479358 0.000000 13 H 4.305281 2.487089 0.000000 14 S 4.290803 6.018381 6.315412 0.000000 15 O 4.870103 5.968440 5.585604 1.682150 0.000000 16 O 5.285417 7.187321 7.494928 1.463664 2.576513 17 H 2.413436 4.726217 5.902988 2.418292 3.648175 18 H 3.309640 5.203728 5.843707 2.442634 3.217285 19 H 5.020062 5.924797 5.327034 2.973492 2.084901 16 17 18 19 16 O 0.000000 17 H 3.081675 0.000000 18 H 2.618467 1.754762 0.000000 19 H 3.244266 4.074820 2.784506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162837 0.6910749 0.5688120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635097406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788301321137E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-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 -0.000020078 -0.000025334 -0.000117641 2 6 0.000011311 -0.000012367 -0.000048262 3 6 0.000000955 -0.000018874 -0.000105508 4 6 -0.000018471 -0.000093995 -0.000173070 5 1 -0.000005429 -0.000005265 0.000013461 6 1 -0.000001705 -0.000004047 -0.000012116 7 6 -0.000018099 -0.000009448 0.000095994 8 6 0.000056452 0.000018518 -0.000064955 9 6 0.000021598 0.000027393 0.000077752 10 6 0.000022705 0.000023522 0.000159095 11 1 0.000008104 0.000006712 -0.000011083 12 1 -0.000000015 0.000004614 0.000010754 13 1 -0.000013920 -0.000003037 0.000025701 14 16 -0.000304958 0.000007992 0.000177692 15 8 0.000002533 -0.000091590 -0.000182196 16 8 0.000247119 0.000159443 0.000247937 17 1 0.000004677 0.000038636 -0.000023599 18 1 0.000011197 -0.000024040 -0.000056378 19 1 -0.000003979 0.000001166 -0.000013577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304958 RMS 0.000087971 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072699719 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.98537 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304839 1.642586 0.383930 2 6 0 0.865918 0.713389 0.231229 3 6 0 0.634505 -0.676617 0.241172 4 6 0 -0.731400 -1.196940 0.490135 5 1 0 2.337547 2.281907 0.015508 6 1 0 -0.079978 2.686742 0.086616 7 6 0 2.160369 1.207028 0.028342 8 6 0 1.709884 -1.556525 0.036438 9 6 0 2.997998 -1.056360 -0.162151 10 6 0 3.225820 0.324378 -0.162120 11 1 0 1.541436 -2.631720 0.038233 12 1 0 3.828678 -1.743767 -0.317214 13 1 0 4.231945 0.710500 -0.315468 14 16 0 -2.015314 -0.270014 -0.452234 15 8 0 -1.324314 1.260118 -0.547148 16 8 0 -3.156633 -0.241449 0.464053 17 1 0 -0.835096 -2.266455 0.229992 18 1 0 -0.973119 -1.146580 1.574387 19 1 0 -0.717389 1.641139 1.410914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502464 0.000000 3 C 2.506282 1.409172 0.000000 4 C 2.873350 2.503560 1.482706 0.000000 5 H 2.743478 2.161592 3.421132 4.663270 0.000000 6 H 1.108702 2.193116 3.441883 3.958556 2.452219 7 C 2.528518 1.400159 2.433450 3.788752 1.089459 8 C 3.796600 2.429553 1.404491 2.508986 3.889468 9 C 4.300144 2.798664 2.427545 3.788621 3.407607 10 C 3.808069 2.423878 2.807053 4.289456 2.156965 11 H 4.668825 3.418088 2.164748 2.725545 4.977755 12 H 5.389336 3.887974 3.413699 4.663169 4.305836 13 H 4.684053 3.410135 3.895577 5.377929 2.483467 14 S 2.698691 3.120208 2.769057 1.842739 5.067394 15 O 1.432661 2.387865 2.865199 2.732149 3.843157 16 O 3.418879 4.140874 3.822535 2.606798 6.062552 17 H 3.947843 3.431169 2.165049 1.105572 5.549709 18 H 3.105355 2.940343 2.140743 1.112010 5.014493 19 H 1.106750 2.181568 2.927099 2.983743 3.419119 6 7 8 9 10 6 H 0.000000 7 C 2.685536 0.000000 8 C 4.605588 2.800041 0.000000 9 C 4.852487 2.420916 1.396009 0.000000 10 C 4.070741 1.396615 2.423899 1.399407 0.000000 11 H 5.560338 3.888337 1.088311 2.154875 3.408197 12 H 5.921999 3.407324 2.156251 1.089313 2.159795 13 H 4.760240 2.157817 3.409404 2.160538 1.088529 14 S 3.574673 4.455214 3.971273 5.082891 5.282703 15 O 1.996317 3.532282 4.180958 4.919011 4.661284 16 O 4.264102 5.527969 5.059177 6.239847 6.438009 17 H 5.012476 4.591139 2.649224 4.038653 4.832929 18 H 4.207793 4.212893 3.119591 4.335144 4.776008 19 H 1.803703 3.222025 4.243336 4.853363 4.444906 11 12 13 14 15 11 H 0.000000 12 H 2.479169 0.000000 13 H 4.305158 2.487178 0.000000 14 S 4.297521 6.028467 6.325216 0.000000 15 O 4.868429 5.969046 5.588181 1.681605 0.000000 16 O 5.288343 7.187622 7.490324 1.463902 2.575777 17 H 2.412073 4.724767 5.902093 2.417462 3.644174 18 H 3.299757 5.195386 5.840633 2.441666 3.227452 19 H 5.024328 5.925431 5.323757 2.967901 2.085076 16 17 18 19 16 O 0.000000 17 H 3.089493 0.000000 18 H 2.611482 1.755155 0.000000 19 H 3.223444 4.083837 2.804193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186089 0.6905593 0.5684837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0666880664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788704424819E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 -0.000015527 -0.000021038 -0.000098945 2 6 0.000013231 -0.000009264 -0.000042039 3 6 -0.000000002 -0.000016205 -0.000087014 4 6 -0.000020335 -0.000081436 -0.000143752 5 1 -0.000005341 -0.000005293 0.000011031 6 1 -0.000001434 -0.000003801 -0.000010335 7 6 -0.000019428 -0.000011144 0.000078698 8 6 0.000050272 0.000017999 -0.000052651 9 6 0.000012619 0.000021843 0.000066913 10 6 0.000015459 0.000018330 0.000132365 11 1 0.000007379 0.000006515 -0.000009037 12 1 -0.000001250 0.000003984 0.000009350 13 1 -0.000014684 -0.000003709 0.000021695 14 16 -0.000261477 0.000007640 0.000170875 15 8 -0.000003597 -0.000076751 -0.000147705 16 8 0.000231887 0.000129528 0.000187114 17 1 0.000004180 0.000041879 -0.000018141 18 1 0.000010966 -0.000020300 -0.000056778 19 1 -0.000002920 0.000001224 -0.000011642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261477 RMS 0.000075134 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089059783 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 14.25454 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001360 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 0.021385 1.772959 0.884111 2 6 0 0.934473 0.819966 0.535440 3 6 0 0.631832 -0.606233 0.668035 4 6 0 -0.573916 -1.046470 1.138342 5 1 0 2.379387 2.266045 -0.229887 6 1 0 0.135787 2.814084 0.607052 7 6 0 2.181278 1.198571 -0.125550 8 6 0 1.613474 -1.555182 0.142007 9 6 0 2.765240 -1.140269 -0.433774 10 6 0 3.058495 0.272522 -0.575618 11 1 0 1.383887 -2.614205 0.253521 12 1 0 3.504206 -1.848966 -0.807957 13 1 0 3.995475 0.551690 -1.052409 14 16 0 -1.942521 -0.165751 -0.592048 15 8 0 -1.423863 1.184410 -0.548833 16 8 0 -3.208130 -0.652854 -0.149385 17 1 0 -0.834781 -2.096786 1.158585 18 1 0 -1.201842 -0.463375 1.803940 19 1 0 -0.821327 1.596746 1.542550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365100 0.000000 3 C 2.465743 1.463972 0.000000 4 C 2.892784 2.474331 1.367051 0.000000 5 H 2.654111 2.182807 3.479970 4.644008 0.000000 6 H 1.083417 2.149310 3.456638 3.961039 2.456533 7 C 2.452443 1.461086 2.507563 3.772098 1.090704 8 C 3.763241 2.501431 1.463157 2.456857 3.914933 9 C 4.213367 2.851948 2.459798 3.691925 3.434156 10 C 3.688653 2.458783 2.864886 4.227506 2.134209 11 H 4.636946 3.474908 2.183887 2.659642 5.004153 12 H 5.302026 3.940995 3.460270 4.589462 4.304962 13 H 4.586393 3.458753 3.951557 5.313459 2.495455 14 S 3.129627 3.243449 2.899850 2.375500 4.972291 15 O 2.118598 2.621110 2.985474 2.923320 3.966910 16 O 4.169226 4.449645 3.926278 2.958421 6.304506 17 H 3.972817 3.467854 2.147870 1.082415 5.594017 18 H 2.709900 2.796408 2.161725 1.085040 4.940788 19 H 1.083862 2.168062 2.780210 2.685366 3.719418 6 7 8 9 10 6 H 0.000000 7 C 2.707512 0.000000 8 C 4.635764 2.824383 0.000000 9 C 4.861507 2.430264 1.352864 0.000000 10 C 4.049749 1.352641 2.437944 1.449861 0.000000 11 H 5.581135 3.913667 1.089347 2.133775 3.438746 12 H 5.923895 3.391651 2.136260 1.090108 2.180218 13 H 4.771732 2.137483 3.396979 2.181494 1.087748 14 S 3.825783 4.368605 3.887731 4.810171 5.020211 15 O 2.534643 3.629933 4.148257 4.792281 4.574254 16 O 4.875822 5.698601 4.913956 5.999966 6.348904 17 H 5.036153 4.648117 2.705683 4.051010 4.876339 18 H 3.736781 4.234442 3.446748 4.604703 4.935009 19 H 1.809182 3.457852 4.221899 4.925503 4.614459 11 12 13 14 15 11 H 0.000000 12 H 2.491601 0.000000 13 H 4.306825 2.462570 0.000000 14 S 4.216030 5.704968 5.998871 0.000000 15 O 4.791317 5.792614 5.479339 1.446999 0.000000 16 O 5.009576 6.849806 7.359232 1.426529 2.592047 17 H 2.451399 4.770274 5.935848 2.832084 3.745469 18 H 3.703494 5.557766 6.016743 2.525459 2.880977 19 H 4.925107 6.008998 5.570237 2.986634 2.215164 16 17 18 19 16 O 0.000000 17 H 3.070587 0.000000 18 H 2.806523 1.794226 0.000000 19 H 3.690552 3.713460 2.111211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972498 0.6882550 0.5905787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9672643452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= -0.008559 0.007207 0.006237 Rot= 0.999979 0.005686 -0.002456 0.001791 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387240814996E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920863 0.000574088 0.001399037 2 6 0.000470736 -0.000041370 0.000177958 3 6 0.000342145 0.000051555 0.000121095 4 6 0.000643778 -0.000324163 0.001432915 5 1 0.000012890 0.000001987 -0.000031628 6 1 0.000189778 0.000052928 0.000268302 7 6 0.000165297 0.000077515 0.000101867 8 6 -0.000030835 -0.000055133 -0.000031514 9 6 0.000056725 -0.000005595 -0.000109349 10 6 0.000075360 -0.000108458 -0.000143258 11 1 -0.000002237 -0.000006890 -0.000022938 12 1 0.000004864 -0.000000988 -0.000002870 13 1 -0.000000335 -0.000013133 -0.000021968 14 16 -0.001714459 0.000014147 -0.001494317 15 8 -0.001277818 0.000170388 -0.001549136 16 8 -0.000163603 -0.000408099 -0.000142321 17 1 0.000058785 -0.000021814 0.000130085 18 1 0.000062625 -0.000071239 -0.000036592 19 1 0.000185441 0.000114274 -0.000045366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714459 RMS 0.000527167 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 = 0.000003000 at pt 19 Maximum DWI gradient std dev = 0.135299382 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 0.26908 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036567 1.777977 0.899394 2 6 0 0.936668 0.822535 0.538791 3 6 0 0.632564 -0.607089 0.671013 4 6 0 -0.563533 -1.049809 1.153281 5 1 0 2.382312 2.266307 -0.231094 6 1 0 0.157903 2.821263 0.634615 7 6 0 2.184332 1.198870 -0.125690 8 6 0 1.614310 -1.555934 0.140816 9 6 0 2.765176 -1.141367 -0.434696 10 6 0 3.059116 0.272609 -0.576857 11 1 0 1.383807 -2.614923 0.251431 12 1 0 3.504321 -1.849443 -0.809558 13 1 0 3.995629 0.550234 -1.055617 14 16 0 -1.949282 -0.164150 -0.598406 15 8 0 -1.435819 1.182954 -0.561633 16 8 0 -3.209633 -0.656513 -0.150634 17 1 0 -0.825925 -2.099535 1.174655 18 1 0 -1.201566 -0.461182 1.803485 19 1 0 -0.819804 1.599926 1.538543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361281 0.000000 3 C 2.468989 1.467578 0.000000 4 C 2.901888 2.476666 1.363537 0.000000 5 H 2.649338 2.183366 3.483076 4.646625 0.000000 6 H 1.083179 2.147223 3.461246 3.971736 2.450596 7 C 2.449297 1.462815 2.510817 3.774001 1.090747 8 C 3.765591 2.504935 1.464664 2.454434 3.916334 9 C 4.212799 2.854475 2.460910 3.689221 3.435154 10 C 3.685276 2.460056 2.866915 4.226790 2.133647 11 H 4.640311 3.478309 2.184448 2.656134 5.005622 12 H 5.301321 3.943394 3.461577 4.586892 4.304988 13 H 4.582968 3.460278 3.953587 5.312751 2.495503 14 S 3.155766 3.255069 2.910936 2.402728 4.980436 15 O 2.157909 2.639986 3.000313 2.947379 3.982591 16 O 4.191314 4.455861 3.929380 2.976024 6.310245 17 H 3.981804 3.471247 2.146682 1.082235 5.597276 18 H 2.713704 2.796324 2.160513 1.084589 4.941953 19 H 1.083321 2.165418 2.780808 2.689832 3.718767 6 7 8 9 10 6 H 0.000000 7 C 2.704928 0.000000 8 C 4.639484 2.825755 0.000000 9 C 4.862482 2.430961 1.351877 0.000000 10 C 4.047263 1.351577 2.438460 1.451185 0.000000 11 H 5.585856 3.915109 1.089416 2.133148 3.439559 12 H 5.924495 3.391498 2.135766 1.090059 2.180702 13 H 4.768920 2.136888 3.396774 2.181988 1.087815 14 S 3.856586 4.378133 3.896499 4.817454 5.027452 15 O 2.579731 3.646339 4.159114 4.802805 4.586219 16 O 4.904267 5.704202 4.915723 6.001176 6.351547 17 H 5.047160 4.651024 2.705379 4.050198 4.877337 18 H 3.740169 4.235776 3.448494 4.605122 4.935372 19 H 1.806837 3.457651 4.223506 4.925489 4.613319 11 12 13 14 15 11 H 0.000000 12 H 2.491633 0.000000 13 H 4.306763 2.461784 0.000000 14 S 4.223505 5.711968 6.005111 0.000000 15 O 4.799503 5.801885 5.490444 1.442111 0.000000 16 O 5.009662 6.850871 7.361456 1.425274 2.588238 17 H 2.449670 4.769767 5.936563 2.855065 3.763164 18 H 3.705621 5.558834 6.017330 2.533059 2.889955 19 H 4.927221 6.009141 5.569552 2.992363 2.228021 16 17 18 19 16 O 0.000000 17 H 3.085574 0.000000 18 H 2.808748 1.794640 0.000000 19 H 3.695418 3.717320 2.112843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828278 0.6853559 0.5890236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5835264243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000377 0.000089 0.000334 Rot= 1.000000 -0.000051 -0.000035 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) = -0.422988687660E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001752303 0.000801133 0.002083029 2 6 0.000533454 0.000117161 0.000418859 3 6 0.000354207 0.000023816 0.000334764 4 6 0.001167375 -0.000420816 0.002066745 5 1 0.000037896 0.000001732 -0.000010306 6 1 0.000286428 0.000050031 0.000369050 7 6 0.000327824 0.000067509 0.000055307 8 6 0.000021835 -0.000081278 -0.000088601 9 6 0.000049729 -0.000072552 -0.000181104 10 6 0.000121449 -0.000100145 -0.000186624 11 1 -0.000000585 -0.000007823 -0.000023799 12 1 -0.000003314 -0.000005102 -0.000027131 13 1 -0.000000938 -0.000018315 -0.000038819 14 16 -0.002642285 0.000341073 -0.002423909 15 8 -0.002056036 -0.000001931 -0.002311499 16 8 -0.000267550 -0.000712477 -0.000204012 17 1 0.000126133 -0.000038905 0.000225905 18 1 0.000067010 -0.000028723 -0.000000217 19 1 0.000125064 0.000085613 -0.000057637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642285 RMS 0.000819657 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 = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.038825036 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 0.53814 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051264 1.782792 0.914398 2 6 0 0.939343 0.824847 0.542386 3 6 0 0.633754 -0.607625 0.674135 4 6 0 -0.553401 -1.052570 1.168173 5 1 0 2.385770 2.266426 -0.231546 6 1 0 0.180893 2.828152 0.662933 7 6 0 2.187541 1.199061 -0.125506 8 6 0 1.615121 -1.556522 0.139821 9 6 0 2.765091 -1.142421 -0.435961 10 6 0 3.059867 0.272473 -0.578183 11 1 0 1.383647 -2.615455 0.249516 12 1 0 3.503894 -1.850084 -0.812134 13 1 0 3.995734 0.548713 -1.059142 14 16 0 -1.956419 -0.162649 -0.605136 15 8 0 -1.447497 1.181956 -0.574220 16 8 0 -3.211224 -0.660674 -0.151746 17 1 0 -0.816037 -2.102007 1.192388 18 1 0 -1.200134 -0.458936 1.804406 19 1 0 -0.817547 1.603392 1.535465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358210 0.000000 3 C 2.472066 1.470619 0.000000 4 C 2.910206 2.478829 1.360656 0.000000 5 H 2.645186 2.183866 3.485683 4.649051 0.000000 6 H 1.082966 2.145462 3.465511 3.981765 2.444813 7 C 2.446593 1.464278 2.513522 3.775740 1.090783 8 C 3.767842 2.507919 1.465940 2.452339 3.917492 9 C 4.212504 2.856687 2.461893 3.686964 3.435972 10 C 3.682466 2.461181 2.868606 4.226252 2.133170 11 H 4.643478 3.481215 2.184954 2.653054 5.006838 12 H 5.300882 3.945492 3.462717 4.584680 4.304990 13 H 4.580027 3.461598 3.955285 5.312218 2.495483 14 S 3.181904 3.267628 2.922932 2.430029 4.989447 15 O 2.196195 2.659199 3.015393 2.971270 3.998429 16 O 4.213196 4.462712 3.933033 2.993291 6.316694 17 H 3.990132 3.474240 2.145613 1.082073 5.600211 18 H 2.717251 2.796097 2.159343 1.084185 4.942813 19 H 1.082932 2.163100 2.781503 2.694218 3.717954 6 7 8 9 10 6 H 0.000000 7 C 2.702259 0.000000 8 C 4.642846 2.826889 0.000000 9 C 4.863239 2.431560 1.351086 0.000000 10 C 4.044794 1.350717 2.438861 1.452255 0.000000 11 H 5.590204 3.916302 1.089473 2.132626 3.440192 12 H 5.924867 3.391391 2.135383 1.090011 2.181087 13 H 4.765962 2.136397 3.396593 2.182377 1.087877 14 S 3.888572 4.388246 3.905604 4.825062 5.035195 15 O 2.625292 3.662667 4.169982 4.813287 4.598207 16 O 4.933768 5.710163 4.917435 6.002433 6.354463 17 H 5.057733 4.653534 2.704807 4.049296 4.878085 18 H 3.743680 4.236726 3.449812 4.605367 4.935514 19 H 1.805057 3.457290 4.225015 4.925576 4.612287 11 12 13 14 15 11 H 0.000000 12 H 2.491654 0.000000 13 H 4.306685 2.461127 0.000000 14 S 4.231162 5.718855 6.011679 0.000000 15 O 4.807728 5.810864 5.501355 1.438027 0.000000 16 O 5.009493 6.851542 7.363846 1.424123 2.585441 17 H 2.447702 4.769002 5.937073 2.879701 3.782071 18 H 3.707315 5.559627 6.017666 2.542764 2.900272 19 H 4.929258 6.009374 5.568842 2.999684 2.241700 16 17 18 19 16 O 0.000000 17 H 3.101784 0.000000 18 H 2.812777 1.794932 0.000000 19 H 3.701671 3.721248 2.114686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684189 0.6823538 0.5874236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1933438696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000415 0.000091 0.000382 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470679271569E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002116734 0.000855382 0.002421890 2 6 0.000625282 0.000190520 0.000552966 3 6 0.000396223 0.000031942 0.000454212 4 6 0.001460767 -0.000393832 0.002448450 5 1 0.000050740 0.000000172 -0.000004838 6 1 0.000329413 0.000044140 0.000428120 7 6 0.000468430 0.000047915 0.000104172 8 6 0.000059560 -0.000076155 -0.000109663 9 6 0.000035099 -0.000112222 -0.000249289 10 6 0.000155595 -0.000112839 -0.000237113 11 1 -0.000003036 -0.000006264 -0.000027686 12 1 -0.000008405 -0.000008799 -0.000039752 13 1 -0.000001143 -0.000022680 -0.000050281 14 16 -0.003258205 0.000470774 -0.002975263 15 8 -0.002435577 0.000011371 -0.002724341 16 8 -0.000345054 -0.000960594 -0.000246663 17 1 0.000152394 -0.000034902 0.000273290 18 1 0.000072518 -0.000012442 0.000023442 19 1 0.000128667 0.000088513 -0.000041653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258205 RMS 0.000986415 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021703736 at pt 25 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.80724 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065423 1.787228 0.929111 2 6 0 0.942506 0.826940 0.546167 3 6 0 0.635376 -0.607872 0.677394 4 6 0 -0.543413 -1.054684 1.183122 5 1 0 2.389681 2.266412 -0.231505 6 1 0 0.203898 2.834485 0.691419 7 6 0 2.191008 1.199153 -0.124953 8 6 0 1.615905 -1.556964 0.138936 9 6 0 2.765005 -1.143457 -0.437505 10 6 0 3.060761 0.272132 -0.579630 11 1 0 1.383322 -2.615810 0.247590 12 1 0 3.503120 -1.850898 -0.815309 13 1 0 3.995832 0.547087 -1.062991 14 16 0 -1.963913 -0.161186 -0.612078 15 8 0 -1.458971 1.181428 -0.586702 16 8 0 -3.212928 -0.665377 -0.152891 17 1 0 -0.805644 -2.103972 1.211136 18 1 0 -1.197655 -0.456577 1.806678 19 1 0 -0.814157 1.607032 1.533957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355756 0.000000 3 C 2.474816 1.473172 0.000000 4 C 2.917476 2.480761 1.358287 0.000000 5 H 2.641747 2.184301 3.487864 4.651225 0.000000 6 H 1.082784 2.144033 3.469322 3.990724 2.439702 7 C 2.444381 1.465504 2.515769 3.777287 1.090810 8 C 3.769880 2.510439 1.467021 2.450565 3.918439 9 C 4.212398 2.858597 2.462757 3.685097 3.436643 10 C 3.680200 2.462161 2.870020 4.225850 2.132766 11 H 4.646297 3.483676 2.185399 2.650405 5.007832 12 H 5.300635 3.947301 3.463703 4.582807 4.304976 13 H 4.577613 3.462731 3.956708 5.311820 2.495429 14 S 3.207769 3.281035 2.935739 2.457417 4.999185 15 O 2.233486 2.678833 3.030812 2.995116 4.014409 16 O 4.234806 4.470271 3.937273 3.010448 6.323828 17 H 3.997466 3.476846 2.144699 1.081922 5.602819 18 H 2.720322 2.795818 2.158281 1.083783 4.943466 19 H 1.082576 2.161050 2.782202 2.698355 3.717018 6 7 8 9 10 6 H 0.000000 7 C 2.699885 0.000000 8 C 4.645840 2.827819 0.000000 9 C 4.863924 2.432074 1.350445 0.000000 10 C 4.042633 1.350025 2.439167 1.453122 0.000000 11 H 5.594081 3.917280 1.089521 2.132188 3.440684 12 H 5.925193 3.391318 2.135079 1.089965 2.181395 13 H 4.763287 2.135999 3.396425 2.182683 1.087931 14 S 3.920786 4.398998 3.915012 4.833011 5.043428 15 O 2.670455 3.679113 4.180934 4.823829 4.610298 16 O 4.963527 5.716623 4.919118 6.003769 6.357689 17 H 5.067311 4.655716 2.704207 4.048474 4.878710 18 H 3.746899 4.237415 3.450846 4.605523 4.935545 19 H 1.803593 3.456786 4.226365 4.925673 4.611312 11 12 13 14 15 11 H 0.000000 12 H 2.491664 0.000000 13 H 4.306593 2.460577 0.000000 14 S 4.238890 5.725808 6.018599 0.000000 15 O 4.815983 5.819761 5.512179 1.434651 0.000000 16 O 5.009000 6.851975 7.366448 1.423060 2.583650 17 H 2.445807 4.768226 5.937503 2.905187 3.801699 18 H 3.708704 5.560238 6.017861 2.554366 2.911979 19 H 4.931131 6.009594 5.568089 3.008987 2.257016 16 17 18 19 16 O 0.000000 17 H 3.118515 0.000000 18 H 2.818658 1.795063 0.000000 19 H 3.709906 3.725029 2.116585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541183 0.6792446 0.5857777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7976429736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000443 0.000091 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524275650861E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002243034 0.000823463 0.002523181 2 6 0.000701981 0.000220382 0.000639636 3 6 0.000441571 0.000055547 0.000533658 4 6 0.001588995 -0.000302260 0.002599123 5 1 0.000061010 -0.000001782 0.000003376 6 1 0.000341462 0.000033597 0.000445763 7 6 0.000568714 0.000025095 0.000162257 8 6 0.000078749 -0.000057855 -0.000109999 9 6 0.000020157 -0.000134495 -0.000310034 10 6 0.000183774 -0.000131803 -0.000269893 11 1 -0.000005792 -0.000003655 -0.000028885 12 1 -0.000014401 -0.000012068 -0.000051193 13 1 -0.000001109 -0.000025531 -0.000057629 14 16 -0.003612113 0.000541891 -0.003255657 15 8 -0.002580886 0.000055492 -0.002879184 16 8 -0.000388377 -0.001146857 -0.000273979 17 1 0.000165910 -0.000025875 0.000298150 18 1 0.000079680 0.000001423 0.000046396 19 1 0.000127640 0.000085292 -0.000015088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612113 RMS 0.001062966 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015035684 at pt 25 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.07635 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079099 1.791269 0.943512 2 6 0 0.946143 0.828862 0.550163 3 6 0 0.637406 -0.607851 0.680839 4 6 0 -0.533561 -1.056121 1.198042 5 1 0 2.394101 2.266277 -0.230894 6 1 0 0.226538 2.840169 0.719584 7 6 0 2.194768 1.199150 -0.124037 8 6 0 1.616667 -1.557269 0.138159 9 6 0 2.764879 -1.144494 -0.439346 10 6 0 3.061795 0.271608 -0.581189 11 1 0 1.382832 -2.615995 0.245692 12 1 0 3.501961 -1.851885 -0.819130 13 1 0 3.995951 0.545341 -1.067111 14 16 0 -1.971737 -0.159728 -0.619187 15 8 0 -1.470307 1.181268 -0.599062 16 8 0 -3.214703 -0.670615 -0.154089 17 1 0 -0.794957 -2.105341 1.230579 18 1 0 -1.194253 -0.453956 1.810113 19 1 0 -0.809758 1.610675 1.533951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353779 0.000000 3 C 2.477192 1.475310 0.000000 4 C 2.923656 2.482425 1.356321 0.000000 5 H 2.638957 2.184672 3.489677 4.653105 0.000000 6 H 1.082623 2.142870 3.472629 3.998468 2.435383 7 C 2.442605 1.466534 2.517629 3.778613 1.090831 8 C 3.771659 2.512562 1.467940 2.449078 3.919197 9 C 4.212412 2.860256 2.463523 3.683552 3.437192 10 C 3.678391 2.463021 2.871207 4.225531 2.132423 11 H 4.648725 3.485748 2.185785 2.648158 5.008630 12 H 5.300515 3.948869 3.464564 4.581229 4.304955 13 H 4.575660 3.463710 3.957905 5.311504 2.495356 14 S 3.233317 3.295256 2.949323 2.484792 5.009672 15 O 2.269866 2.698914 3.046563 3.018772 4.030687 16 O 4.256140 4.478509 3.942053 3.027440 6.331659 17 H 4.003742 3.479072 2.143911 1.081781 5.605090 18 H 2.722766 2.795423 2.157293 1.083396 4.943850 19 H 1.082267 2.159227 2.782794 2.702021 3.716074 6 7 8 9 10 6 H 0.000000 7 C 2.697882 0.000000 8 C 4.648438 2.828567 0.000000 9 C 4.864549 2.432512 1.349921 0.000000 10 C 4.040817 1.349466 2.439395 1.453831 0.000000 11 H 5.597438 3.918070 1.089561 2.131817 3.441061 12 H 5.925488 3.391271 2.134838 1.089920 2.181647 13 H 4.760986 2.135677 3.396269 2.182928 1.087979 14 S 3.952733 4.410384 3.924708 4.841244 5.052123 15 O 2.714785 3.695773 4.191955 4.834406 4.622526 16 O 4.993100 5.723574 4.920741 6.005109 6.361181 17 H 5.075690 4.657585 2.703644 4.047753 4.879234 18 H 3.749554 4.237824 3.451666 4.605609 4.935454 19 H 1.802431 3.456220 4.227487 4.925738 4.610407 11 12 13 14 15 11 H 0.000000 12 H 2.491669 0.000000 13 H 4.306494 2.460125 0.000000 14 S 4.246693 5.732778 6.025866 0.000000 15 O 4.824232 5.828541 5.522993 1.431820 0.000000 16 O 5.008159 6.852098 7.369239 1.422070 2.582710 17 H 2.444082 4.767499 5.937870 2.931187 3.821712 18 H 3.709878 5.560714 6.017909 2.567596 2.924771 19 H 4.932728 6.009761 5.567343 3.020020 2.273864 16 17 18 19 16 O 0.000000 17 H 3.135429 0.000000 18 H 2.826172 1.795096 0.000000 19 H 3.719882 3.728408 2.118206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400098 0.6760418 0.5840935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3993079048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579814103520E-02 A.U. after 14 cycles NFock= 13 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=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002223346 0.000747205 0.002478952 2 6 0.000761420 0.000226063 0.000692144 3 6 0.000483095 0.000083577 0.000586498 4 6 0.001609335 -0.000184036 0.002596223 5 1 0.000069214 -0.000003604 0.000012678 6 1 0.000331784 0.000021953 0.000434696 7 6 0.000639445 0.000003774 0.000219651 8 6 0.000086848 -0.000036043 -0.000098330 9 6 0.000002050 -0.000146433 -0.000361921 10 6 0.000204860 -0.000150226 -0.000287883 11 1 -0.000008355 -0.000000888 -0.000028061 12 1 -0.000020708 -0.000014602 -0.000061052 13 1 -0.000000703 -0.000027356 -0.000061307 14 16 -0.003774130 0.000575912 -0.003343747 15 8 -0.002587068 0.000102646 -0.002867191 16 8 -0.000401462 -0.001275663 -0.000291936 17 1 0.000168658 -0.000014329 0.000304434 18 1 0.000085654 0.000013390 0.000064908 19 1 0.000126717 0.000078659 0.000011245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774130 RMS 0.001080162 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011734132 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.34547 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092345 1.794921 0.957576 2 6 0 0.950253 0.830652 0.554395 3 6 0 0.639831 -0.607585 0.684516 4 6 0 -0.523847 -1.056873 1.212858 5 1 0 2.399081 2.266033 -0.229650 6 1 0 0.248512 2.845175 0.747014 7 6 0 2.198851 1.199062 -0.122757 8 6 0 1.617408 -1.557453 0.137494 9 6 0 2.764677 -1.145548 -0.441501 10 6 0 3.062966 0.270913 -0.582847 11 1 0 1.382182 -2.616023 0.243861 12 1 0 3.500376 -1.853043 -0.823639 13 1 0 3.996120 0.543462 -1.071445 14 16 0 -1.979866 -0.158253 -0.626425 15 8 0 -1.481572 1.181403 -0.611274 16 8 0 -3.216513 -0.676373 -0.155360 17 1 0 -0.784178 -2.106055 1.250396 18 1 0 -1.190036 -0.450965 1.814538 19 1 0 -0.804443 1.614200 1.535363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352175 0.000000 3 C 2.479181 1.477098 0.000000 4 C 2.928753 2.483807 1.354677 0.000000 5 H 2.636757 2.184982 3.491180 4.654679 0.000000 6 H 1.082477 2.141925 3.475426 4.004938 2.431918 7 C 2.441216 1.467399 2.519168 3.779708 1.090846 8 C 3.773164 2.514349 1.468721 2.447848 3.919802 9 C 4.212497 2.861697 2.464201 3.682275 3.437648 10 C 3.676968 2.463775 2.872203 4.225257 2.132133 11 H 4.650752 3.487487 2.186112 2.646289 5.009268 12 H 5.300476 3.950231 3.465316 4.579910 4.304934 13 H 4.574116 3.464555 3.958912 5.311234 2.495276 14 S 3.258528 3.310267 2.963659 2.512065 5.020933 15 O 2.305408 2.719482 3.062661 3.042133 4.047410 16 O 4.277202 4.487406 3.947342 3.044216 6.340202 17 H 4.008946 3.480936 2.143230 1.081648 5.607034 18 H 2.724497 2.794877 2.156361 1.083029 4.943940 19 H 1.082001 2.157592 2.783199 2.705065 3.715202 6 7 8 9 10 6 H 0.000000 7 C 2.696296 0.000000 8 C 4.650647 2.829166 0.000000 9 C 4.865133 2.432890 1.349491 0.000000 10 C 4.039369 1.349014 2.439560 1.454413 0.000000 11 H 5.600272 3.918703 1.089594 2.131504 3.441349 12 H 5.925775 3.391246 2.134647 1.089877 2.181856 13 H 4.759122 2.135415 3.396122 2.183125 1.088020 14 S 3.984041 4.422404 3.934681 4.849705 5.061248 15 O 2.757947 3.712744 4.203054 4.845013 4.634935 16 O 5.022148 5.731011 4.922282 6.006383 6.364900 17 H 5.082766 4.659164 2.703171 4.047155 4.879680 18 H 3.751474 4.237954 3.452323 4.605639 4.935239 19 H 1.801529 3.455644 4.228331 4.925730 4.609564 11 12 13 14 15 11 H 0.000000 12 H 2.491674 0.000000 13 H 4.306396 2.459757 0.000000 14 S 4.254574 5.739709 6.033477 0.000000 15 O 4.832471 5.837188 5.533880 1.429407 0.000000 16 O 5.006957 6.851842 7.372196 1.421143 2.582481 17 H 2.442601 4.766869 5.938193 2.957374 3.841816 18 H 3.710904 5.561094 6.017806 2.582212 2.938398 19 H 4.933973 6.009836 5.566627 3.032579 2.292131 16 17 18 19 16 O 0.000000 17 H 3.152205 0.000000 18 H 2.835123 1.795077 0.000000 19 H 3.731400 3.731207 2.119321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261470 0.6727573 0.5823750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0003818271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000474 0.000092 0.000473 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634782214740E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-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 0.002122273 0.000653833 0.002348314 2 6 0.000802950 0.000219646 0.000720276 3 6 0.000516447 0.000109480 0.000620876 4 6 0.001562070 -0.000063348 0.002494370 5 1 0.000075636 -0.000005149 0.000021957 6 1 0.000308924 0.000012111 0.000405038 7 6 0.000687653 -0.000014070 0.000270374 8 6 0.000088412 -0.000015754 -0.000080228 9 6 -0.000019113 -0.000152081 -0.000403880 10 6 0.000218788 -0.000164907 -0.000293757 11 1 -0.000010467 0.000001606 -0.000025839 12 1 -0.000026889 -0.000016324 -0.000069183 13 1 0.000000014 -0.000028445 -0.000062046 14 16 -0.003796408 0.000584665 -0.003300179 15 8 -0.002515738 0.000141561 -0.002751745 16 8 -0.000391677 -0.001353903 -0.000303410 17 1 0.000163275 -0.000002461 0.000296739 18 1 0.000089344 0.000023575 0.000078067 19 1 0.000124506 0.000069965 0.000034253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796408 RMS 0.001059378 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= -0.0000082484 Current lowest Hessian eigenvalue = 0.0000446249 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009876891 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.61460 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105209 1.798216 0.971279 2 6 0 0.954830 0.832345 0.558883 3 6 0 0.642640 -0.607095 0.688460 4 6 0 -0.514281 -1.056956 1.227494 5 1 0 2.404668 2.265689 -0.227730 6 1 0 0.269620 2.849532 0.773373 7 6 0 2.203282 1.198900 -0.121116 8 6 0 1.618133 -1.557533 0.136947 9 6 0 2.764366 -1.146628 -0.443979 10 6 0 3.064269 0.270062 -0.584589 11 1 0 1.381381 -2.615909 0.242134 12 1 0 3.498331 -1.854364 -0.828876 13 1 0 3.996362 0.541434 -1.075940 14 16 0 -1.988268 -0.156757 -0.633760 15 8 0 -1.492835 1.181778 -0.623312 16 8 0 -3.218326 -0.682629 -0.156718 17 1 0 -0.773493 -2.106085 1.270281 18 1 0 -1.185107 -0.447544 1.819800 19 1 0 -0.798299 1.617539 1.538082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350864 0.000000 3 C 2.480794 1.478593 0.000000 4 C 2.932818 2.484912 1.353293 0.000000 5 H 2.635084 2.185239 3.492425 4.655955 0.000000 6 H 1.082341 2.141159 3.477732 4.010159 2.429302 7 C 2.440167 1.468126 2.520443 3.780580 1.090854 8 C 3.774401 2.515853 1.469383 2.446847 3.920288 9 C 4.212621 2.862950 2.464799 3.681222 3.438031 10 C 3.675869 2.464432 2.873037 4.225002 2.131889 11 H 4.652394 3.488944 2.186385 2.644769 5.009780 12 H 5.300489 3.951415 3.465972 4.578818 4.304918 13 H 4.572929 3.465284 3.959757 5.310985 2.495197 14 S 3.283400 3.326040 2.978716 2.539146 5.032990 15 O 2.340184 2.740575 3.079134 3.065123 4.064711 16 O 4.298007 4.496939 3.953112 3.060723 6.349464 17 H 4.013115 3.482465 2.142644 1.081524 5.608669 18 H 2.725499 2.794165 2.155469 1.082689 4.943734 19 H 1.081775 2.156113 2.783372 2.707407 3.714457 6 7 8 9 10 6 H 0.000000 7 C 2.695133 0.000000 8 C 4.652499 2.829650 0.000000 9 C 4.865696 2.433219 1.349136 0.000000 10 C 4.038290 1.348646 2.439677 1.454896 0.000000 11 H 5.602612 3.919214 1.089622 2.131241 3.441571 12 H 5.926079 3.391239 2.134495 1.089835 2.182034 13 H 4.757718 2.135202 3.395987 2.183286 1.088056 14 S 4.014455 4.435053 3.944907 4.858332 5.070771 15 O 2.799710 3.730117 4.214254 4.855656 4.647572 16 O 5.050446 5.738925 4.923722 6.007531 6.368807 17 H 5.088531 4.660483 2.702819 4.046690 4.880066 18 H 3.752592 4.237819 3.452858 4.605622 4.934901 19 H 1.800843 3.455095 4.228877 4.925623 4.608780 11 12 13 14 15 11 H 0.000000 12 H 2.491684 0.000000 13 H 4.306304 2.459456 0.000000 14 S 4.262529 5.746539 6.041422 0.000000 15 O 4.840717 5.845695 5.544925 1.427319 0.000000 16 O 5.005393 6.851150 7.375298 1.420266 2.582837 17 H 2.441411 4.766373 5.938487 2.983443 3.861761 18 H 3.711832 5.561405 6.017558 2.597996 2.952658 19 H 4.934832 6.009795 5.565957 3.046481 2.311686 16 17 18 19 16 O 0.000000 17 H 3.168558 0.000000 18 H 2.845324 1.795037 0.000000 19 H 3.744283 3.733325 2.119801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125621 0.6694032 0.5806244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6022979160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687656898901E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001980477 0.000560575 0.002170833 2 6 0.000827541 0.000207661 0.000730501 3 6 0.000539968 0.000130410 0.000640779 4 6 0.001474426 0.000045297 0.002333173 5 1 0.000080425 -0.000006429 0.000030426 6 1 0.000279650 0.000005347 0.000365219 7 6 0.000717945 -0.000028114 0.000311837 8 6 0.000086268 0.000000985 -0.000059380 9 6 -0.000041772 -0.000153683 -0.000435254 10 6 0.000226200 -0.000174944 -0.000290198 11 1 -0.000012047 0.000003659 -0.000022778 12 1 -0.000032609 -0.000017236 -0.000075436 13 1 0.000000888 -0.000028972 -0.000060629 14 16 -0.003719513 0.000573790 -0.003170919 15 8 -0.002405234 0.000170383 -0.002576482 16 8 -0.000366420 -0.001389445 -0.000309853 17 1 0.000152407 0.000008211 0.000279427 18 1 0.000090583 0.000031815 0.000086237 19 1 0.000120815 0.000060690 0.000052497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719513 RMS 0.001015296 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008537170 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.88372 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117743 1.801202 0.984594 2 6 0 0.959866 0.833966 0.563635 3 6 0 0.645821 -0.606401 0.692693 4 6 0 -0.504882 -1.056403 1.241881 5 1 0 2.410894 2.265256 -0.225108 6 1 0 0.289762 2.853311 0.798423 7 6 0 2.208077 1.198672 -0.119117 8 6 0 1.618843 -1.557524 0.136524 9 6 0 2.763921 -1.147742 -0.446784 10 6 0 3.065699 0.269063 -0.586399 11 1 0 1.380438 -2.615669 0.240540 12 1 0 3.495801 -1.855841 -0.834858 13 1 0 3.996694 0.539247 -1.080549 14 16 0 -1.996908 -0.155243 -0.641160 15 8 0 -1.504166 1.182359 -0.635149 16 8 0 -3.220117 -0.689354 -0.158170 17 1 0 -0.763058 -2.105438 1.289954 18 1 0 -1.179564 -0.443677 1.825760 19 1 0 -0.791410 1.620675 1.541976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349786 0.000000 3 C 2.482061 1.479844 0.000000 4 C 2.935944 2.485759 1.352119 0.000000 5 H 2.633868 2.185449 3.493459 4.656954 0.000000 6 H 1.082212 2.140542 3.479593 4.014222 2.427473 7 C 2.439409 1.468738 2.521501 3.781246 1.090858 8 C 3.775390 2.517122 1.469942 2.446047 3.920685 9 C 4.212763 2.864041 2.465321 3.680354 3.438360 10 C 3.675039 2.465001 2.873730 4.224751 2.131686 11 H 4.653683 3.490165 2.186610 2.643563 5.010199 12 H 5.300533 3.952444 3.466540 4.577927 4.304911 13 H 4.572046 3.465909 3.960460 5.310741 2.495125 14 S 3.307946 3.342540 2.994449 2.565945 5.045853 15 O 2.374263 2.762230 3.096009 3.087696 4.082707 16 O 4.318575 4.507079 3.959333 3.076908 6.359440 17 H 4.016329 3.483691 2.142142 1.081407 5.610022 18 H 2.725812 2.793294 2.154611 1.082379 4.943254 19 H 1.081585 2.154769 2.783305 2.709041 3.713869 6 7 8 9 10 6 H 0.000000 7 C 2.694372 0.000000 8 C 4.654034 2.830047 0.000000 9 C 4.866254 2.433513 1.348842 0.000000 10 C 4.037561 1.348347 2.439761 1.455300 0.000000 11 H 5.604512 3.919634 1.089645 2.131021 3.441746 12 H 5.926416 3.391249 2.134373 1.089796 2.182186 13 H 4.756761 2.135028 3.395864 2.183419 1.088087 14 S 4.043842 4.448315 3.955355 4.867065 5.080652 15 O 2.839963 3.747973 4.225592 4.866356 4.660489 16 O 5.077873 5.747299 4.925047 6.008504 6.372866 17 H 5.093057 4.661573 2.702603 4.046359 4.880404 18 H 3.752928 4.237448 3.453296 4.605566 4.934447 19 H 1.800332 3.454597 4.229133 4.925412 4.608051 11 12 13 14 15 11 H 0.000000 12 H 2.491702 0.000000 13 H 4.306224 2.459208 0.000000 14 S 4.270545 5.753208 6.049681 0.000000 15 O 4.848999 5.854077 5.556207 1.425486 0.000000 16 O 5.003475 6.849974 7.378522 1.419434 2.583661 17 H 2.440529 4.766027 5.938761 3.009127 3.881350 18 H 3.712692 5.561666 6.017177 2.614755 2.967396 19 H 4.935309 6.009633 5.565345 3.061567 2.332385 16 17 18 19 16 O 0.000000 17 H 3.184257 0.000000 18 H 2.856605 1.794997 0.000000 19 H 3.758370 3.734734 2.119610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992718 0.6659915 0.5788426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2060120740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000064 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) = -0.737585817370E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.14D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001823457 0.000477255 0.001973011 2 6 0.000836812 0.000193614 0.000727140 3 6 0.000553093 0.000145664 0.000648100 4 6 0.001364990 0.000134538 0.002140930 5 1 0.000083688 -0.000007528 0.000037602 6 1 0.000248782 0.000001661 0.000321623 7 6 0.000733660 -0.000038884 0.000343310 8 6 0.000082097 0.000013869 -0.000038447 9 6 -0.000063985 -0.000152471 -0.000455639 10 6 0.000228101 -0.000180535 -0.000279678 11 1 -0.000013118 0.000005254 -0.000019343 12 1 -0.000037614 -0.000017413 -0.000079689 13 1 0.000001778 -0.000029052 -0.000057772 14 16 -0.003574916 0.000547172 -0.002990100 15 8 -0.002278878 0.000190377 -0.002371122 16 8 -0.000331907 -0.001390354 -0.000312034 17 1 0.000138385 0.000016847 0.000256305 18 1 0.000089673 0.000037944 0.000090244 19 1 0.000115902 0.000052042 0.000065558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574916 RMS 0.000957978 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007511675 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.15285 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130000 1.803942 0.997500 2 6 0 0.965344 0.835540 0.568654 3 6 0 0.649351 -0.605522 0.697219 4 6 0 -0.495668 -1.055266 1.255955 5 1 0 2.417775 2.264735 -0.221779 6 1 0 0.308930 2.856610 0.822022 7 6 0 2.213242 1.198383 -0.116766 8 6 0 1.619537 -1.557441 0.136229 9 6 0 2.763324 -1.148894 -0.449907 10 6 0 3.067250 0.267927 -0.588261 11 1 0 1.379364 -2.615317 0.239102 12 1 0 3.492776 -1.857461 -0.841574 13 1 0 3.997127 0.536896 -1.085232 14 16 0 -2.005745 -0.153727 -0.648597 15 8 0 -1.515636 1.183121 -0.646759 16 8 0 -3.221861 -0.696510 -0.159721 17 1 0 -0.752994 -2.104148 1.309179 18 1 0 -1.173498 -0.439382 1.832297 19 1 0 -0.783861 1.623635 1.546894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348893 0.000000 3 C 2.483025 1.480892 0.000000 4 C 2.938253 2.486380 1.351119 0.000000 5 H 2.633038 2.185622 3.494318 4.657710 0.000000 6 H 1.082090 2.140047 3.481066 4.017269 2.426327 7 C 2.438891 1.469254 2.522380 3.781731 1.090857 8 C 3.776163 2.518197 1.470415 2.445416 3.921018 9 C 4.212911 2.864991 2.465772 3.679641 3.438649 10 C 3.674428 2.465491 2.874301 4.224494 2.131518 11 H 4.654667 3.491193 2.186793 2.642630 5.010551 12 H 5.300597 3.953342 3.467031 4.577207 4.304913 13 H 4.571417 3.466444 3.961042 5.310493 2.495061 14 S 3.332193 3.359720 3.010793 2.592378 5.059512 15 O 2.407721 2.784475 3.113308 3.109828 4.101490 16 O 4.338938 4.517785 3.965968 3.092729 6.370111 17 H 4.018705 3.484656 2.141716 1.081297 5.611128 18 H 2.725526 2.792286 2.153783 1.082098 4.942542 19 H 1.081428 2.153547 2.783018 2.710021 3.713447 6 7 8 9 10 6 H 0.000000 7 C 2.693964 0.000000 8 C 4.655303 2.830381 0.000000 9 C 4.866817 2.433779 1.348596 0.000000 10 C 4.037141 1.348104 2.439820 1.455642 0.000000 11 H 5.606033 3.919987 1.089664 2.130839 3.441886 12 H 5.926795 3.391274 2.134276 1.089758 2.182318 13 H 4.756205 2.134886 3.395754 2.183528 1.088116 14 S 4.072170 4.462163 3.965985 4.875844 5.090846 15 O 2.878702 3.766385 4.237105 4.877144 4.673739 16 O 5.104406 5.756110 4.926248 6.009267 6.377044 17 H 5.096482 4.662466 2.702518 4.046157 4.880705 18 H 3.752574 4.236877 3.453657 4.605477 4.933896 19 H 1.799961 3.454162 4.229131 4.925104 4.607373 11 12 13 14 15 11 H 0.000000 12 H 2.491730 0.000000 13 H 4.306157 2.459001 0.000000 14 S 4.278598 5.759660 6.058225 0.000000 15 O 4.857355 5.862361 5.567802 1.423858 0.000000 16 O 5.001214 6.848290 7.381845 1.418643 2.584844 17 H 2.439940 4.765832 5.939021 3.034207 3.900443 18 H 3.713498 5.561892 6.016681 2.632312 2.982497 19 H 4.935441 6.009363 5.564794 3.077694 2.354073 16 17 18 19 16 O 0.000000 17 H 3.199127 0.000000 18 H 2.868804 1.794972 0.000000 19 H 3.773519 3.735483 2.118800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862823 0.6625346 0.5770296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8121282596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784163812961E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001666759 0.000408269 0.001772415 2 6 0.000832725 0.000179373 0.000713164 3 6 0.000555943 0.000155635 0.000643907 4 6 0.001246498 0.000202067 0.001937435 5 1 0.000085540 -0.000008534 0.000043240 6 1 0.000219373 0.000000403 0.000278644 7 6 0.000737434 -0.000047150 0.000364991 8 6 0.000076733 0.000023413 -0.000019364 9 6 -0.000083978 -0.000149221 -0.000465097 10 6 0.000225715 -0.000182301 -0.000264235 11 1 -0.000013764 0.000006444 -0.000015904 12 1 -0.000041709 -0.000016974 -0.000081865 13 1 0.000002586 -0.000028773 -0.000054040 14 16 -0.003387091 0.000508419 -0.002782452 15 8 -0.002150187 0.000203482 -0.002155610 16 8 -0.000292868 -0.001364448 -0.000310476 17 1 0.000123069 0.000023164 0.000230445 18 1 0.000087015 0.000041978 0.000091053 19 1 0.000110207 0.000044753 0.000073749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387091 RMS 0.000894275 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006708653 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.42198 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142034 1.806504 1.009985 2 6 0 0.971239 0.837083 0.573930 3 6 0 0.653199 -0.604475 0.702022 4 6 0 -0.486657 -1.053610 1.269663 5 1 0 2.425314 2.264129 -0.217759 6 1 0 0.327193 2.859535 0.844118 7 6 0 2.218776 1.198037 -0.114077 8 6 0 1.620213 -1.557292 0.136058 9 6 0 2.762566 -1.150085 -0.453323 10 6 0 3.068915 0.266660 -0.590156 11 1 0 1.378164 -2.614864 0.237830 12 1 0 3.489263 -1.859213 -0.848979 13 1 0 3.997669 0.534377 -1.089950 14 16 0 -2.014739 -0.152225 -0.656045 15 8 0 -1.527308 1.184048 -0.658115 16 8 0 -3.223540 -0.704053 -0.161372 17 1 0 -0.743385 -2.102273 1.327767 18 1 0 -1.166998 -0.434705 1.839303 19 1 0 -0.775729 1.626481 1.552674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348148 0.000000 3 C 2.483738 1.481772 0.000000 4 C 2.939887 2.486810 1.350263 0.000000 5 H 2.632517 2.185765 3.495037 4.658260 0.000000 6 H 1.081975 2.139652 3.482218 4.019471 2.425738 7 C 2.438566 1.469690 2.523113 3.782065 1.090853 8 C 3.776756 2.519113 1.470813 2.444925 3.921305 9 C 4.213061 2.865822 2.466159 3.679054 3.438908 10 C 3.673990 2.465912 2.874767 4.224231 2.131381 11 H 4.655399 3.492060 2.186941 2.641922 5.010853 12 H 5.300676 3.954127 3.467453 4.576634 4.304924 13 H 4.570991 3.466902 3.961519 5.310241 2.495007 14 S 3.356181 3.377519 3.027668 2.618373 5.073946 15 O 2.440638 2.807322 3.131039 3.131516 4.121130 16 O 4.359136 4.529011 3.972968 3.108147 6.381445 17 H 4.020385 3.485401 2.141355 1.081194 5.612020 18 H 2.724766 2.791177 2.152985 1.081849 4.941651 19 H 1.081300 2.152437 2.782554 2.710451 3.713180 6 7 8 9 10 6 H 0.000000 7 C 2.693845 0.000000 8 C 4.656352 2.830668 0.000000 9 C 4.867386 2.434024 1.348391 0.000000 10 C 4.036977 1.347906 2.439861 1.455933 0.000000 11 H 5.607243 3.920290 1.089680 2.130689 3.442002 12 H 5.927212 3.391311 2.134198 1.089722 2.182433 13 H 4.755983 2.134768 3.395655 2.183618 1.088142 14 S 4.099492 4.476559 3.976747 4.884615 5.101308 15 O 2.916014 3.785409 4.248829 4.888061 4.687375 16 O 5.130095 5.765326 4.927314 6.009796 6.381311 17 H 5.098980 4.663192 2.702549 4.046064 4.880974 18 H 3.751669 4.236154 3.453953 4.605364 4.933269 19 H 1.799698 3.453792 4.228918 4.924721 4.606747 11 12 13 14 15 11 H 0.000000 12 H 2.491766 0.000000 13 H 4.306103 2.458824 0.000000 14 S 4.286653 5.765853 6.067022 0.000000 15 O 4.865822 5.870592 5.579779 1.422399 0.000000 16 O 4.998625 6.846088 7.385244 1.417891 2.586287 17 H 2.439608 4.765775 5.939266 3.058519 3.918950 18 H 3.714251 5.562090 6.016098 2.650513 2.997879 19 H 4.935289 6.009006 5.564304 3.094735 2.376595 16 17 18 19 16 O 0.000000 17 H 3.213055 0.000000 18 H 2.881772 1.794965 0.000000 19 H 3.789607 3.735670 2.117483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735930 0.6590444 0.5751853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4209965210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827275955714E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001519225 0.000354221 0.001580316 2 6 0.000817471 0.000165906 0.000690777 3 6 0.000549220 0.000161197 0.000629261 4 6 0.001127452 0.000248953 0.001736024 5 1 0.000086112 -0.000009506 0.000047263 6 1 0.000193046 0.000000720 0.000238968 7 6 0.000731492 -0.000053595 0.000377476 8 6 0.000070499 0.000030385 -0.000003486 9 6 -0.000100457 -0.000144479 -0.000464136 10 6 0.000220332 -0.000181021 -0.000245435 11 1 -0.000014110 0.000007311 -0.000012744 12 1 -0.000044774 -0.000016063 -0.000082005 13 1 0.000003278 -0.000028214 -0.000049833 14 16 -0.003174912 0.000461250 -0.002565361 15 8 -0.002026328 0.000211438 -0.001942963 16 8 -0.000252660 -0.001318999 -0.000305638 17 1 0.000107812 0.000027285 0.000204130 18 1 0.000083136 0.000044113 0.000089557 19 1 0.000104165 0.000039098 0.000077828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174912 RMS 0.000828776 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006092976 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.69112 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153906 1.808959 1.022050 2 6 0 0.977519 0.838610 0.579440 3 6 0 0.657326 -0.603275 0.707071 4 6 0 -0.477864 -1.051501 1.282966 5 1 0 2.433495 2.263434 -0.213088 6 1 0 0.344673 2.862191 0.864738 7 6 0 2.224668 1.197634 -0.111069 8 6 0 1.620863 -1.557085 0.136001 9 6 0 2.761649 -1.151316 -0.456998 10 6 0 3.070691 0.265270 -0.592064 11 1 0 1.376842 -2.614319 0.236722 12 1 0 3.485288 -1.861083 -0.856993 13 1 0 3.998328 0.531692 -1.094670 14 16 0 -2.023847 -0.150759 -0.663484 15 8 0 -1.539243 1.185131 -0.669197 16 8 0 -3.225140 -0.711938 -0.163118 17 1 0 -0.734280 -2.099882 1.345587 18 1 0 -1.160144 -0.429705 1.846689 19 1 0 -0.767080 1.629291 1.559161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347523 0.000000 3 C 2.484253 1.482514 0.000000 4 C 2.940993 2.487088 1.349525 0.000000 5 H 2.632231 2.185884 3.495638 4.658646 0.000000 6 H 1.081867 2.139338 3.483111 4.021003 2.425571 7 C 2.438387 1.470062 2.523725 3.782277 1.090846 8 C 3.777208 2.519899 1.471149 2.444545 3.921556 9 C 4.213209 2.866554 2.466491 3.678570 3.439141 10 C 3.673686 2.466274 2.875144 4.223963 2.131267 11 H 4.655931 3.492798 2.187059 2.641394 5.011119 12 H 5.300766 3.954819 3.467816 4.576180 4.304941 13 H 4.570721 3.467294 3.961908 5.309985 2.494958 14 S 3.379960 3.395866 3.044976 2.643873 5.089114 15 O 2.473102 2.830771 3.149195 3.152775 4.141669 16 O 4.379212 4.540698 3.980274 3.123137 6.393394 17 H 4.021515 3.485968 2.141052 1.081098 5.612734 18 H 2.723669 2.790008 2.152220 1.081628 4.940639 19 H 1.081196 2.151431 2.781967 2.710456 3.713043 6 7 8 9 10 6 H 0.000000 7 C 2.693944 0.000000 8 C 4.657223 2.830919 0.000000 9 C 4.867956 2.434251 1.348216 0.000000 10 C 4.037009 1.347743 2.439889 1.456182 0.000000 11 H 5.608202 3.920555 1.089694 2.130567 3.442099 12 H 5.927659 3.391359 2.134135 1.089688 2.182535 13 H 4.756017 2.134670 3.395567 2.183693 1.088165 14 S 4.125920 4.491459 3.987586 4.893334 5.111995 15 O 2.952055 3.805088 4.260794 4.899151 4.701445 16 O 5.155042 5.774910 4.928234 6.010080 6.385641 17 H 5.100737 4.663779 2.702670 4.046061 4.881213 18 H 3.750371 4.235328 3.454192 4.605231 4.932593 19 H 1.799517 3.453485 4.228552 4.924287 4.606171 11 12 13 14 15 11 H 0.000000 12 H 2.491811 0.000000 13 H 4.306062 2.458673 0.000000 14 S 4.294669 5.771761 6.076039 0.000000 15 O 4.874429 5.878827 5.592200 1.421082 0.000000 16 O 4.995714 6.843380 7.388700 1.417178 2.587902 17 H 2.439480 4.765830 5.939496 3.081952 3.936830 18 H 3.714947 5.562264 6.015456 2.669225 3.013486 19 H 4.934924 6.008589 5.563871 3.112586 2.399811 16 17 18 19 16 O 0.000000 17 H 3.225982 0.000000 18 H 2.895374 1.794980 0.000000 19 H 3.806528 3.735427 2.115806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611995 0.6555321 0.5733094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0327970294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866987875423E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 0.001385162 0.000313394 0.001403412 2 6 0.000793372 0.000153651 0.000661813 3 6 0.000534172 0.000163325 0.000605565 4 6 0.001013295 0.000278228 0.001545126 5 1 0.000085549 -0.000010464 0.000049702 6 1 0.000170396 0.000001847 0.000203944 7 6 0.000717742 -0.000058682 0.000381544 8 6 0.000063445 0.000035483 0.000008388 9 6 -0.000112676 -0.000138669 -0.000453774 10 6 0.000213192 -0.000177481 -0.000224406 11 1 -0.000014282 0.000007937 -0.000010069 12 1 -0.000046762 -0.000014840 -0.000080284 13 1 0.000003872 -0.000027454 -0.000045406 14 16 -0.002952662 0.000409398 -0.002350493 15 8 -0.001910477 0.000215543 -0.001741270 16 8 -0.000213460 -0.001260471 -0.000298005 17 1 0.000093480 0.000029579 0.000178914 18 1 0.000078511 0.000044685 0.000086524 19 1 0.000098129 0.000034991 0.000078774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952662 RMS 0.000764470 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005651024 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.96026 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165674 1.811368 1.033710 2 6 0 0.984147 0.840135 0.585155 3 6 0 0.661686 -0.601933 0.712319 4 6 0 -0.469299 -1.049007 1.295837 5 1 0 2.442288 2.262647 -0.207825 6 1 0 0.361519 2.864669 0.883971 7 6 0 2.230901 1.197174 -0.107772 8 6 0 1.621478 -1.556825 0.136040 9 6 0 2.760584 -1.152584 -0.460880 10 6 0 3.072576 0.263766 -0.593962 11 1 0 1.375390 -2.613687 0.235755 12 1 0 3.480897 -1.863060 -0.865506 13 1 0 3.999111 0.528842 -1.099352 14 16 0 -2.033030 -0.149347 -0.670896 15 8 0 -1.551490 1.186362 -0.679993 16 8 0 -3.226647 -0.720123 -0.164953 17 1 0 -0.725699 -2.097048 1.362557 18 1 0 -1.153005 -0.424446 1.854382 19 1 0 -0.757970 1.632147 1.566220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.484620 1.483142 0.000000 4 C 2.941708 2.487253 1.348887 0.000000 5 H 2.632116 2.185986 3.496144 4.658904 0.000000 6 H 1.081767 2.139088 3.483804 4.022033 2.425706 7 C 2.438315 1.470381 2.524236 3.782397 1.090838 8 C 3.777552 2.520577 1.471434 2.444250 3.921777 9 C 4.213356 2.867202 2.466777 3.678169 3.439353 10 C 3.673482 2.466588 2.875447 4.223694 2.131171 11 H 4.656314 3.493427 2.187154 2.641000 5.011353 12 H 5.300863 3.955432 3.468130 4.575821 4.304963 13 H 4.570565 3.467633 3.962223 5.309729 2.494914 14 S 3.403584 3.414688 3.062615 2.668836 5.104960 15 O 2.505207 2.854808 3.167756 3.173628 4.163123 16 O 4.399214 4.552785 3.987820 3.137681 6.405902 17 H 4.022238 3.486397 2.140797 1.081009 5.613303 18 H 2.722367 2.788820 2.151490 1.081435 4.939564 19 H 1.081113 2.150521 2.781309 2.710170 3.713006 6 7 8 9 10 6 H 0.000000 7 C 2.694194 0.000000 8 C 4.657951 2.831139 0.000000 9 C 4.868517 2.434463 1.348068 0.000000 10 C 4.037179 1.347609 2.439905 1.456398 0.000000 11 H 5.608966 3.920787 1.089706 2.130466 3.442180 12 H 5.928120 3.391413 2.134084 1.089656 2.182624 13 H 4.756231 2.134588 3.395488 2.183755 1.088187 14 S 4.151598 4.506810 3.998446 4.901972 5.122870 15 O 2.987022 3.825446 4.273021 4.910464 4.715992 16 O 5.179374 5.784819 4.928994 6.010119 6.390016 17 H 5.101933 4.664252 2.702854 4.046122 4.881423 18 H 3.748834 4.234444 3.454379 4.605084 4.931892 19 H 1.799397 3.453230 4.228088 4.923828 4.605642 11 12 13 14 15 11 H 0.000000 12 H 2.491861 0.000000 13 H 4.306031 2.458541 0.000000 14 S 4.302595 5.777376 6.085248 0.000000 15 O 4.883195 5.887131 5.605120 1.419888 0.000000 16 O 4.992484 6.840192 7.392198 1.416505 2.589614 17 H 2.439503 4.765969 5.939706 3.104446 3.954076 18 H 3.715577 5.562413 6.014782 2.688337 3.029282 19 H 4.934417 6.008141 5.563486 3.131164 2.423606 16 17 18 19 16 O 0.000000 17 H 3.237893 0.000000 18 H 2.909490 1.795015 0.000000 19 H 3.824199 3.734891 2.113922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490966 0.6520076 0.5714019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6476112294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903470518739E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001265931 0.000282979 0.001245073 2 6 0.000762706 0.000142739 0.000627926 3 6 0.000512443 0.000162906 0.000574619 4 6 0.000907216 0.000293728 0.001369516 5 1 0.000084005 -0.000011392 0.000050666 6 1 0.000151366 0.000003218 0.000173988 7 6 0.000697827 -0.000062664 0.000378103 8 6 0.000055565 0.000039222 0.000016007 9 6 -0.000120407 -0.000132153 -0.000435479 10 6 0.000205351 -0.000172395 -0.000201975 11 1 -0.000014394 0.000008390 -0.000007998 12 1 -0.000047693 -0.000013452 -0.000076994 13 1 0.000004415 -0.000026561 -0.000040912 14 16 -0.002730794 0.000356299 -0.002145174 15 8 -0.001803477 0.000216677 -0.001555116 16 8 -0.000176488 -0.001194265 -0.000288118 17 1 0.000080538 0.000030500 0.000155727 18 1 0.000073543 0.000044095 0.000082562 19 1 0.000092347 0.000032129 0.000077582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730794 RMS 0.000703204 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005371558 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.22940 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177393 1.813782 1.044994 2 6 0 0.991082 0.841664 0.591036 3 6 0 0.666229 -0.600459 0.717710 4 6 0 -0.460966 -1.046187 1.308267 5 1 0 2.451644 2.261764 -0.202056 6 1 0 0.377885 2.867044 0.901947 7 6 0 2.237449 1.196656 -0.104223 8 6 0 1.622043 -1.556512 0.136151 9 6 0 2.759389 -1.153886 -0.464915 10 6 0 3.074574 0.262152 -0.595822 11 1 0 1.373797 -2.612972 0.234893 12 1 0 3.476145 -1.865133 -0.874392 13 1 0 4.000031 0.525831 -1.103954 14 16 0 -2.042256 -0.148006 -0.678268 15 8 0 -1.564090 1.187736 -0.690493 16 8 0 -3.228051 -0.728566 -0.166867 17 1 0 -0.717639 -2.093838 1.378641 18 1 0 -1.145637 -0.418985 1.862324 19 1 0 -0.748438 1.635118 1.573747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346545 0.000000 3 C 2.484882 1.483676 0.000000 4 C 2.942149 2.487337 1.348332 0.000000 5 H 2.632118 2.186074 3.496570 4.659068 0.000000 6 H 1.081675 2.138888 3.484346 4.022704 2.426038 7 C 2.438314 1.470658 2.524664 3.782449 1.090828 8 C 3.777817 2.521167 1.471676 2.444017 3.921971 9 C 4.213500 2.867779 2.467023 3.677833 3.439544 10 C 3.673350 2.466861 2.875690 4.223429 2.131090 11 H 4.656587 3.493969 2.187230 2.640701 5.011560 12 H 5.300964 3.955978 3.468402 4.575534 4.304987 13 H 4.570488 3.467927 3.962477 5.309477 2.494872 14 S 3.427111 3.433907 3.080481 2.693237 5.121417 15 O 2.537048 2.879407 3.186690 3.194109 4.185478 16 O 4.419184 4.565208 3.995535 3.151770 6.418898 17 H 4.022673 3.486721 2.140584 1.080928 5.613754 18 H 2.720972 2.787648 2.150798 1.081266 4.938473 19 H 1.081047 2.149702 2.780627 2.709708 3.713043 6 7 8 9 10 6 H 0.000000 7 C 2.694541 0.000000 8 C 4.658565 2.831332 0.000000 9 C 4.869060 2.434660 1.347940 0.000000 10 C 4.037438 1.347497 2.439911 1.456585 0.000000 11 H 5.609579 3.920990 1.089717 2.130382 3.442247 12 H 5.928582 3.391472 2.134042 1.089625 2.182704 13 H 4.756559 2.134518 3.395414 2.183807 1.088207 14 S 4.176684 4.522557 4.009272 4.910510 5.133905 15 O 3.021127 3.846490 4.285520 4.922046 4.731054 16 O 5.203225 5.795006 4.929577 6.009922 6.394420 17 H 5.102721 4.664631 2.703075 4.046224 4.881605 18 H 3.747190 4.233542 3.454519 4.604926 4.931188 19 H 1.799323 3.453021 4.227572 4.923366 4.605159 11 12 13 14 15 11 H 0.000000 12 H 2.491916 0.000000 13 H 4.306008 2.458426 0.000000 14 S 4.310376 5.782710 6.094629 0.000000 15 O 4.892126 5.895574 5.618586 1.418802 0.000000 16 O 4.988927 6.836564 7.395729 1.415871 2.591363 17 H 2.439623 4.766160 5.939895 3.125980 3.970708 18 H 3.716135 5.562537 6.014099 2.707760 3.045247 19 H 4.933830 6.007681 5.563143 3.150407 2.447901 16 17 18 19 16 O 0.000000 17 H 3.248805 0.000000 18 H 2.924022 1.795067 0.000000 19 H 3.842554 3.734184 2.111962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372789 0.6484796 0.5694634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2654797207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936949854895E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001161146 0.000259984 0.001106292 2 6 0.000727563 0.000133140 0.000590715 3 6 0.000485855 0.000160645 0.000538459 4 6 0.000810784 0.000299236 0.001211376 5 1 0.000081641 -0.000012248 0.000050325 6 1 0.000135547 0.000004484 0.000148913 7 6 0.000673148 -0.000065653 0.000368218 8 6 0.000046905 0.000041944 0.000019616 9 6 -0.000123850 -0.000125236 -0.000411030 10 6 0.000197594 -0.000166377 -0.000178820 11 1 -0.000014522 0.000008725 -0.000006561 12 1 -0.000047646 -0.000012029 -0.000072504 13 1 0.000004958 -0.000025596 -0.000036452 14 16 -0.002516532 0.000304787 -0.001953600 15 8 -0.001704908 0.000215513 -0.001386649 16 8 -0.000142347 -0.001124672 -0.000276518 17 1 0.000069160 0.000030490 0.000135022 18 1 0.000068547 0.000042724 0.000078098 19 1 0.000086957 0.000030140 0.000075102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516532 RMS 0.000646020 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005235814 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 3.49854 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189111 1.816239 1.055943 2 6 0 0.998284 0.843205 0.597038 3 6 0 0.670907 -0.598864 0.723186 4 6 0 -0.452866 -1.043091 1.320253 5 1 0 2.461506 2.260784 -0.195879 6 1 0 0.393916 2.869371 0.918817 7 6 0 2.244281 1.196081 -0.100470 8 6 0 1.622544 -1.556150 0.136303 9 6 0 2.758086 -1.155220 -0.469041 10 6 0 3.076689 0.260434 -0.597617 11 1 0 1.372042 -2.612177 0.234088 12 1 0 3.471098 -1.867291 -0.883513 13 1 0 4.001104 0.522662 -1.108430 14 16 0 -2.051497 -0.146748 -0.685590 15 8 0 -1.577070 1.189246 -0.700697 16 8 0 -3.229339 -0.737234 -0.168849 17 1 0 -0.710085 -2.090312 1.393844 18 1 0 -1.138087 -0.413367 1.870469 19 1 0 -0.738509 1.638254 1.581671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346160 0.000000 3 C 2.485070 1.484133 0.000000 4 C 2.942408 2.487367 1.347848 0.000000 5 H 2.632196 2.186153 3.496928 4.659164 0.000000 6 H 1.081590 2.138726 3.484774 4.023127 2.426490 7 C 2.438361 1.470900 2.525023 3.782453 1.090817 8 C 3.778025 2.521682 1.471883 2.443827 3.922140 9 C 4.213641 2.868298 2.467236 3.677548 3.439718 10 C 3.673267 2.467102 2.875882 4.223170 2.131019 11 H 4.656784 3.494438 2.187290 2.640468 5.011741 12 H 5.301068 3.956467 3.468639 4.575302 4.305011 13 H 4.570464 3.468184 3.962682 5.309231 2.494831 14 S 3.450591 3.453449 3.098474 2.717068 5.138407 15 O 2.568715 2.904532 3.205960 3.214250 4.208697 16 O 4.439160 4.577900 4.003348 3.165403 6.432306 17 H 4.022918 3.486968 2.140406 1.080855 5.614110 18 H 2.719568 2.786518 2.150146 1.081119 4.937402 19 H 1.080995 2.148966 2.779955 2.709160 3.713129 6 7 8 9 10 6 H 0.000000 7 C 2.694939 0.000000 8 C 4.659087 2.831500 0.000000 9 C 4.869578 2.434842 1.347829 0.000000 10 C 4.037746 1.347403 2.439909 1.456749 0.000000 11 H 5.610076 3.921168 1.089728 2.130313 3.442303 12 H 5.929031 3.391532 2.134007 1.089595 2.182776 13 H 4.756951 2.134457 3.395345 2.183850 1.088227 14 S 4.201326 4.538641 4.020012 4.918943 5.145078 15 O 3.054576 3.868209 4.298290 4.933940 4.746660 16 O 5.226720 5.805420 4.929960 6.009500 6.398842 17 H 5.103227 4.664935 2.703311 4.046349 4.881759 18 H 3.745536 4.232651 3.454615 4.604760 4.930496 19 H 1.799281 3.452847 4.227041 4.922916 4.604718 11 12 13 14 15 11 H 0.000000 12 H 2.491972 0.000000 13 H 4.305989 2.458327 0.000000 14 S 4.317959 5.787789 6.104170 0.000000 15 O 4.901214 5.904222 5.632638 1.417812 0.000000 16 O 4.985025 6.832542 7.399288 1.415276 2.593103 17 H 2.439801 4.766380 5.940059 3.146565 3.986761 18 H 3.716619 5.562634 6.013424 2.727424 3.061368 19 H 4.933211 6.007227 5.562835 3.170275 2.472650 16 17 18 19 16 O 0.000000 17 H 3.258753 0.000000 18 H 2.938885 1.795133 0.000000 19 H 3.861541 3.733402 2.110027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257420 0.6449550 0.5674947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8864395025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967674309106E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069447 0.000241843 0.000986443 2 6 0.000689748 0.000124702 0.000551660 3 6 0.000456187 0.000157086 0.000499170 4 6 0.000724464 0.000297941 0.001071056 5 1 0.000078618 -0.000012982 0.000048895 6 1 0.000122419 0.000005472 0.000128224 7 6 0.000644930 -0.000067699 0.000353118 8 6 0.000037671 0.000043852 0.000019863 9 6 -0.000123505 -0.000118172 -0.000382307 10 6 0.000190375 -0.000159912 -0.000155598 11 1 -0.000014700 0.000008979 -0.000005710 12 1 -0.000046756 -0.000010665 -0.000067212 13 1 0.000005529 -0.000024603 -0.000032107 14 16 -0.002314514 0.000256995 -0.001777766 15 8 -0.001613858 0.000212469 -0.001236343 16 8 -0.000111130 -0.001054791 -0.000263762 17 1 0.000059323 0.000029908 0.000116911 18 1 0.000063727 0.000040896 0.000073481 19 1 0.000082026 0.000028680 0.000071984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314514 RMS 0.000593402 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005221048 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 3.76769 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200871 1.818761 1.066602 2 6 0 1.005713 0.844763 0.603119 3 6 0 0.675676 -0.597154 0.728690 4 6 0 -0.444994 -1.039759 1.331806 5 1 0 2.471804 2.259705 -0.189403 6 1 0 0.409734 2.871688 0.934742 7 6 0 2.251362 1.195448 -0.096561 8 6 0 1.622964 -1.555738 0.136468 9 6 0 2.756702 -1.156584 -0.473199 10 6 0 3.078926 0.258619 -0.599321 11 1 0 1.370105 -2.611302 0.233288 12 1 0 3.465825 -1.869528 -0.892738 13 1 0 4.002349 0.519340 -1.112733 14 16 0 -2.060732 -0.145579 -0.692854 15 8 0 -1.590446 1.190887 -0.710612 16 8 0 -3.230503 -0.746097 -0.170886 17 1 0 -0.703013 -2.086514 1.408192 18 1 0 -1.130385 -0.407623 1.878785 19 1 0 -0.728200 1.641585 1.589952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345830 0.000000 3 C 2.485210 1.484526 0.000000 4 C 2.942552 2.487360 1.347423 0.000000 5 H 2.632321 2.186224 3.497230 4.659212 0.000000 6 H 1.081511 2.138595 3.485118 4.023387 2.427006 7 C 2.438438 1.471113 2.525322 3.782423 1.090805 8 C 3.778192 2.522135 1.472061 2.443669 3.922285 9 C 4.213779 2.868765 2.467422 3.677302 3.439874 10 C 3.673219 2.467314 2.876035 4.222920 2.130956 11 H 4.656928 3.494845 2.187338 2.640279 5.011897 12 H 5.301170 3.956907 3.468846 4.575108 4.305035 13 H 4.570473 3.468411 3.962847 5.308994 2.494790 14 S 3.474071 3.473242 3.116510 2.740331 5.155845 15 O 2.600295 2.930142 3.225521 3.234086 4.232718 16 O 4.459171 4.590800 4.011191 3.178582 6.446045 17 H 4.023041 3.487158 2.140256 1.080789 5.614391 18 H 2.718211 2.785446 2.149533 1.080991 4.936376 19 H 1.080954 2.148307 2.779316 2.708589 3.713247 6 7 8 9 10 6 H 0.000000 7 C 2.695359 0.000000 8 C 4.659535 2.831644 0.000000 9 C 4.870065 2.435011 1.347731 0.000000 10 C 4.038077 1.347323 2.439898 1.456892 0.000000 11 H 5.610484 3.921321 1.089738 2.130254 3.442347 12 H 5.929460 3.391592 2.133978 1.089567 2.182841 13 H 4.757370 2.134404 3.395279 2.183886 1.088245 14 S 4.225657 4.555005 4.030625 4.927276 5.156376 15 O 3.087556 3.890574 4.311322 4.946178 4.762829 16 O 5.249963 5.816010 4.930124 6.008870 6.403273 17 H 5.103541 4.665179 2.703549 4.046484 4.881887 18 H 3.743937 4.231789 3.454673 4.604586 4.929826 19 H 1.799263 3.452703 4.226519 4.922488 4.604316 11 12 13 14 15 11 H 0.000000 12 H 2.492028 0.000000 13 H 4.305972 2.458241 0.000000 14 S 4.325294 5.792648 6.113866 0.000000 15 O 4.910443 5.913136 5.647303 1.416908 0.000000 16 O 4.980757 6.828175 7.402875 1.414721 2.594803 17 H 2.440004 4.766610 5.940199 3.166231 4.002278 18 H 3.717030 5.562701 6.012769 2.747278 3.077640 19 H 4.932593 6.006789 5.562557 3.190737 2.497837 16 17 18 19 16 O 0.000000 17 H 3.267784 0.000000 18 H 2.954016 1.795210 0.000000 19 H 3.881121 3.732613 2.108182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144819 0.6414399 0.5654976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5105453862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995894454161E-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=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989106 0.000226622 0.000883908 2 6 0.000650740 0.000117235 0.000512136 3 6 0.000425039 0.000152604 0.000458680 4 6 0.000647990 0.000292264 0.000947843 5 1 0.000075101 -0.000013546 0.000046621 6 1 0.000111450 0.000006124 0.000111279 7 6 0.000614236 -0.000068848 0.000334125 8 6 0.000028155 0.000045090 0.000017627 9 6 -0.000120074 -0.000111149 -0.000351137 10 6 0.000183837 -0.000153357 -0.000132965 11 1 -0.000014922 0.000009181 -0.000005336 12 1 -0.000045183 -0.000009422 -0.000061489 13 1 0.000006125 -0.000023614 -0.000027959 14 16 -0.002127286 0.000214278 -0.001618234 15 8 -0.001529301 0.000207902 -0.001103587 16 8 -0.000082708 -0.000986701 -0.000250354 17 1 0.000050915 0.000029010 0.000101294 18 1 0.000059217 0.000038838 0.000068890 19 1 0.000077562 0.000027489 0.000068659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127286 RMS 0.000545455 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005297933 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 4.03684 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212705 1.821358 1.077023 2 6 0 1.013332 0.846339 0.609239 3 6 0 0.680495 -0.595340 0.734173 4 6 0 -0.437343 -1.036223 1.342942 5 1 0 2.482464 2.258529 -0.182739 6 1 0 0.425439 2.874016 0.949875 7 6 0 2.258655 1.194759 -0.092550 8 6 0 1.623291 -1.555278 0.136617 9 6 0 2.755264 -1.157975 -0.477334 10 6 0 3.081292 0.256711 -0.600908 11 1 0 1.367966 -2.610349 0.232441 12 1 0 3.460392 -1.871836 -0.901945 13 1 0 4.003781 0.515870 -1.116821 14 16 0 -2.069944 -0.144501 -0.700058 15 8 0 -1.604223 1.192654 -0.720247 16 8 0 -3.231530 -0.755131 -0.172968 17 1 0 -0.696397 -2.082482 1.421732 18 1 0 -1.122556 -0.401777 1.887245 19 1 0 -0.717519 1.645121 1.598574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345544 0.000000 3 C 2.485317 1.484865 0.000000 4 C 2.942625 2.487331 1.347048 0.000000 5 H 2.632476 2.186289 3.497483 4.659224 0.000000 6 H 1.081439 2.138487 3.485399 4.023538 2.427549 7 C 2.438532 1.471304 2.525572 3.782370 1.090793 8 C 3.778331 2.522535 1.472216 2.443532 3.922409 9 C 4.213912 2.869188 2.467585 3.677087 3.440015 10 C 3.673196 2.467504 2.876154 4.222680 2.130900 11 H 4.657035 3.495201 2.187376 2.640119 5.012031 12 H 5.301271 3.957304 3.469028 4.574944 4.305057 13 H 4.570504 3.468613 3.962978 5.308767 2.494749 14 S 3.497586 3.493224 3.134515 2.763042 5.173645 15 O 2.631858 2.956190 3.245334 3.253651 4.257466 16 O 4.479233 4.603847 4.019002 3.191313 6.460029 17 H 4.023091 3.487307 2.140131 1.080729 5.614612 18 H 2.716930 2.784441 2.148961 1.080881 4.935406 19 H 1.080921 2.147716 2.778722 2.708035 3.713387 6 7 8 9 10 6 H 0.000000 7 C 2.695781 0.000000 8 C 4.659922 2.831768 0.000000 9 C 4.870519 2.435167 1.347645 0.000000 10 C 4.038411 1.347254 2.439880 1.457018 0.000000 11 H 5.610822 3.921454 1.089747 2.130203 3.442382 12 H 5.929864 3.391651 2.133955 1.089540 2.182900 13 H 4.757795 2.134358 3.395215 2.183917 1.088262 14 S 4.249783 4.571593 4.041076 4.935521 5.167788 15 O 3.120226 3.913545 4.324602 4.958789 4.779569 16 O 5.273035 5.826721 4.930047 6.008047 6.407705 17 H 5.103728 4.665372 2.703778 4.046619 4.881991 18 H 3.742428 4.230970 3.454698 4.604406 4.929183 19 H 1.799262 3.452584 4.226022 4.922089 4.603951 11 12 13 14 15 11 H 0.000000 12 H 2.492084 0.000000 13 H 4.305957 2.458166 0.000000 14 S 4.332342 5.797332 6.123717 0.000000 15 O 4.919792 5.922368 5.662598 1.416082 0.000000 16 O 4.976099 6.823508 7.406485 1.414205 2.596441 17 H 2.440216 4.766838 5.940316 3.185027 4.017305 18 H 3.717374 5.562739 6.012139 2.767286 3.094063 19 H 4.931997 6.006374 5.562306 3.211777 2.523470 16 17 18 19 16 O 0.000000 17 H 3.275948 0.000000 18 H 2.969362 1.795295 0.000000 19 H 3.901259 3.731855 2.106461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034939 0.6379390 0.5634740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1378767537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102185090835E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000918341 0.000213026 0.000796561 2 6 0.000611669 0.000110542 0.000473288 3 6 0.000393683 0.000147481 0.000418626 4 6 0.000580699 0.000283877 0.000840397 5 1 0.000071252 -0.000013915 0.000043761 6 1 0.000102187 0.000006456 0.000097428 7 6 0.000582014 -0.000069173 0.000312593 8 6 0.000018785 0.000045744 0.000013882 9 6 -0.000114372 -0.000104331 -0.000319129 10 6 0.000177876 -0.000146912 -0.000111609 11 1 -0.000015153 0.000009346 -0.000005295 12 1 -0.000043102 -0.000008330 -0.000055648 13 1 0.000006726 -0.000022646 -0.000024076 14 16 -0.001955901 0.000177294 -0.001474703 15 8 -0.001450273 0.000202112 -0.000987095 16 8 -0.000056804 -0.000921612 -0.000236726 17 1 0.000043773 0.000027963 0.000087947 18 1 0.000055077 0.000036688 0.000064439 19 1 0.000073523 0.000026391 0.000065357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955901 RMS 0.000502046 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005437110 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 4.30600 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224634 1.824032 1.087253 2 6 0 1.021107 0.847932 0.615361 3 6 0 0.685332 -0.593428 0.739593 4 6 0 -0.429904 -1.032508 1.353682 5 1 0 2.493414 2.257260 -0.175991 6 1 0 0.441102 2.876365 0.964354 7 6 0 2.266123 1.194017 -0.088484 8 6 0 1.623514 -1.554772 0.136729 9 6 0 2.753795 -1.159392 -0.481398 10 6 0 3.083788 0.254716 -0.602362 11 1 0 1.365610 -2.609320 0.231507 12 1 0 3.454862 -1.874208 -0.911031 13 1 0 4.005410 0.512257 -1.120662 14 16 0 -2.079124 -0.143511 -0.707201 15 8 0 -1.618396 1.194538 -0.729617 16 8 0 -3.232410 -0.764314 -0.175082 17 1 0 -0.690206 -2.078246 1.434521 18 1 0 -1.114618 -0.395844 1.895829 19 1 0 -0.706473 1.648856 1.607532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345296 0.000000 3 C 2.485402 1.485159 0.000000 4 C 2.942655 2.487289 1.346717 0.000000 5 H 2.632648 2.186350 3.497695 4.659211 0.000000 6 H 1.081373 2.138396 3.485631 4.023619 2.428098 7 C 2.438638 1.471474 2.525781 3.782302 1.090781 8 C 3.778449 2.522889 1.472350 2.443412 3.922512 9 C 4.214041 2.869572 2.467727 3.676895 3.440143 10 C 3.673189 2.467673 2.876245 4.222450 2.130849 11 H 4.657117 3.495514 2.187408 2.639978 5.012144 12 H 5.301367 3.957662 3.469187 4.574800 4.305078 13 H 4.570549 3.468793 3.963081 5.308548 2.494709 14 S 3.521163 3.513341 3.152436 2.785226 5.191723 15 O 2.663463 2.982629 3.265358 3.272977 4.282856 16 O 4.499353 4.616984 4.026727 3.203606 6.474177 17 H 4.023095 3.487425 2.140026 1.080676 5.614783 18 H 2.715739 2.783505 2.148428 1.080786 4.934500 19 H 1.080896 2.147187 2.778178 2.707515 3.713540 6 7 8 9 10 6 H 0.000000 7 C 2.696194 0.000000 8 C 4.660261 2.831873 0.000000 9 C 4.870943 2.435311 1.347569 0.000000 10 C 4.038741 1.347195 2.439856 1.457130 0.000000 11 H 5.611106 3.921567 1.089757 2.130160 3.442408 12 H 5.930241 3.391709 2.133934 1.089514 2.182954 13 H 4.758213 2.134317 3.395153 2.183943 1.088279 14 S 4.273790 4.588350 4.051346 4.943694 5.179308 15 O 3.152715 3.937072 4.338115 4.971786 4.796873 16 O 5.295993 5.837501 4.929711 6.007044 6.412125 17 H 5.103830 4.665525 2.703995 4.046750 4.882072 18 H 3.741024 4.230197 3.454695 4.604220 4.928570 19 H 1.799273 3.452488 4.225557 4.921721 4.603622 11 12 13 14 15 11 H 0.000000 12 H 2.492139 0.000000 13 H 4.305943 2.458101 0.000000 14 S 4.339077 5.801885 6.133722 0.000000 15 O 4.929238 5.931953 5.678523 1.415326 0.000000 16 O 4.971032 6.818585 7.410115 1.413724 2.598009 17 H 2.440423 4.767057 5.940410 3.203009 4.031891 18 H 3.717658 5.562749 6.011536 2.787420 3.110639 19 H 4.931433 6.005984 5.562081 3.233378 2.549563 16 17 18 19 16 O 0.000000 17 H 3.283297 0.000000 18 H 2.984876 1.795385 0.000000 19 H 3.921920 3.731150 2.104874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927719 0.6344565 0.5614266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7685365112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104576749433E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000855493 0.000200263 0.000722087 2 6 0.000573375 0.000104442 0.000436066 3 6 0.000363153 0.000141889 0.000380325 4 6 0.000521710 0.000273841 0.000747098 5 1 0.000067210 -0.000014085 0.000040545 6 1 0.000094240 0.000006514 0.000086059 7 6 0.000549075 -0.000068788 0.000289736 8 6 0.000009940 0.000045899 0.000009523 9 6 -0.000107175 -0.000097800 -0.000287597 10 6 0.000172232 -0.000140689 -0.000092075 11 1 -0.000015343 0.000009481 -0.000005441 12 1 -0.000040692 -0.000007389 -0.000049944 13 1 0.000007277 -0.000021704 -0.000020544 14 16 -0.001800266 0.000146159 -0.001346370 15 8 -0.001375997 0.000195369 -0.000885209 16 8 -0.000033142 -0.000860086 -0.000223235 17 1 0.000037731 0.000026859 0.000076603 18 1 0.000051316 0.000034527 0.000060188 19 1 0.000069863 0.000025298 0.000062185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800266 RMS 0.000462890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005620317 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 4.57515 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236671 1.826776 1.097335 2 6 0 1.029007 0.849543 0.621459 3 6 0 0.690161 -0.591429 0.744923 4 6 0 -0.422665 -1.028636 1.364051 5 1 0 2.504580 2.255901 -0.169248 6 1 0 0.456775 2.878736 0.978299 7 6 0 2.273727 1.193223 -0.084407 8 6 0 1.623630 -1.554222 0.136791 9 6 0 2.752318 -1.160833 -0.485355 10 6 0 3.086412 0.252638 -0.603673 11 1 0 1.363033 -2.608217 0.230459 12 1 0 3.449286 -1.876639 -0.919917 13 1 0 4.007240 0.508508 -1.124240 14 16 0 -2.088265 -0.142599 -0.714286 15 8 0 -1.632952 1.196535 -0.738736 16 8 0 -3.233130 -0.773628 -0.177218 17 1 0 -0.684410 -2.073830 1.446618 18 1 0 -1.106586 -0.389836 1.904522 19 1 0 -0.695071 1.652773 1.616828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345080 0.000000 3 C 2.485470 1.485415 0.000000 4 C 2.942659 2.487237 1.346422 0.000000 5 H 2.632830 2.186408 3.497873 4.659180 0.000000 6 H 1.081312 2.138319 3.485825 4.023652 2.428640 7 C 2.438749 1.471628 2.525955 3.782223 1.090769 8 C 3.778551 2.523205 1.472467 2.443303 3.922597 9 C 4.214166 2.869921 2.467852 3.676723 3.440257 10 C 3.673195 2.467825 2.876313 4.222229 2.130802 11 H 4.657180 3.495791 2.187433 2.639852 5.012239 12 H 5.301461 3.957987 3.469327 4.574672 4.305097 13 H 4.570604 3.468954 3.963161 5.308339 2.494670 14 S 3.544819 3.533545 3.170235 2.806914 5.210000 15 O 2.695154 3.009412 3.285561 3.292095 4.308799 16 O 4.519525 4.630159 4.034322 3.215471 6.488407 17 H 4.023073 3.487520 2.139938 1.080629 5.614914 18 H 2.714638 2.782637 2.147932 1.080705 4.933657 19 H 1.080876 2.146714 2.777684 2.707038 3.713704 6 7 8 9 10 6 H 0.000000 7 C 2.696593 0.000000 8 C 4.660558 2.831961 0.000000 9 C 4.871336 2.435444 1.347500 0.000000 10 C 4.039062 1.347143 2.439828 1.457229 0.000000 11 H 5.611347 3.921664 1.089766 2.130123 3.442427 12 H 5.930593 3.391765 2.133918 1.089489 2.183004 13 H 4.758619 2.134281 3.395093 2.183965 1.088294 14 S 4.297737 4.605230 4.061425 4.951813 5.190928 15 O 3.185117 3.961098 4.351842 4.985176 4.814726 16 O 5.318870 5.848298 4.929102 6.005869 6.416517 17 H 5.103875 4.665645 2.704198 4.046873 4.882135 18 H 3.739726 4.229472 3.454670 4.604030 4.927986 19 H 1.799293 3.452411 4.225127 4.921386 4.603327 11 12 13 14 15 11 H 0.000000 12 H 2.492193 0.000000 13 H 4.305928 2.458046 0.000000 14 S 4.345488 5.806346 6.143874 0.000000 15 O 4.938765 5.941916 5.695065 1.414633 0.000000 16 O 4.965544 6.813437 7.413750 1.413278 2.599502 17 H 2.440621 4.767265 5.940485 3.220243 4.046083 18 H 3.717891 5.562734 6.010960 2.807664 3.127370 19 H 4.930907 6.005624 5.561881 3.255525 2.576131 16 17 18 19 16 O 0.000000 17 H 3.289885 0.000000 18 H 3.000521 1.795479 0.000000 19 H 3.943065 3.730503 2.103417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823076 0.6309957 0.5593585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4026403218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106784772495E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799087 0.000187918 0.000658235 2 6 0.000536438 0.000098768 0.000401135 3 6 0.000334147 0.000135947 0.000344675 4 6 0.000470115 0.000262791 0.000666305 5 1 0.000063098 -0.000014067 0.000037178 6 1 0.000087309 0.000006355 0.000076652 7 6 0.000516098 -0.000067823 0.000266572 8 6 0.000001999 0.000045623 0.000005318 9 6 -0.000099220 -0.000091612 -0.000257528 10 6 0.000166588 -0.000134699 -0.000074803 11 1 -0.000015442 0.000009591 -0.000005641 12 1 -0.000038108 -0.000006591 -0.000044548 13 1 0.000007727 -0.000020786 -0.000017410 14 16 -0.001659641 0.000120603 -0.001232167 15 8 -0.001305807 0.000187934 -0.000796110 16 8 -0.000011447 -0.000802249 -0.000210169 17 1 0.000032633 0.000025742 0.000066989 18 1 0.000047915 0.000032400 0.000056165 19 1 0.000066511 0.000024158 0.000059150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659641 RMS 0.000427621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005835573 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 4.84430 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248822 1.829581 1.107304 2 6 0 1.037006 0.851165 0.627512 3 6 0 0.694966 -0.589352 0.750144 4 6 0 -0.415612 -1.024630 1.374077 5 1 0 2.515900 2.254460 -0.162585 6 1 0 0.472488 2.881125 0.991805 7 6 0 2.281433 1.192380 -0.080355 8 6 0 1.623638 -1.553631 0.136798 9 6 0 2.750848 -1.162296 -0.489179 10 6 0 3.089157 0.250483 -0.604840 11 1 0 1.360238 -2.607042 0.229290 12 1 0 3.443706 -1.879122 -0.928545 13 1 0 4.009263 0.504634 -1.127554 14 16 0 -2.097363 -0.141758 -0.721319 15 8 0 -1.647872 1.198636 -0.747619 16 8 0 -3.233677 -0.783054 -0.179367 17 1 0 -0.678976 -2.069259 1.458086 18 1 0 -1.098471 -0.383767 1.913310 19 1 0 -0.683326 1.656850 1.626460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344890 0.000000 3 C 2.485526 1.485638 0.000000 4 C 2.942645 2.487180 1.346158 0.000000 5 H 2.633018 2.186462 3.498020 4.659133 0.000000 6 H 1.081255 2.138253 3.485987 4.023652 2.429168 7 C 2.438865 1.471768 2.526099 3.782137 1.090756 8 C 3.778640 2.523486 1.472569 2.443204 3.922667 9 C 4.214287 2.870240 2.467962 3.676567 3.440361 10 C 3.673212 2.467962 2.876362 4.222018 2.130760 11 H 4.657229 3.496035 2.187453 2.639737 5.012318 12 H 5.301551 3.958281 3.469449 4.574556 4.305116 13 H 4.570667 3.469100 3.963222 5.308138 2.494632 14 S 3.568560 3.553802 3.187890 2.828149 5.228406 15 O 2.726954 3.036493 3.305917 3.311037 4.335207 16 O 4.539734 4.643324 4.041750 3.226923 6.502646 17 H 4.023035 3.487596 2.139865 1.080587 5.615011 18 H 2.713623 2.781833 2.147472 1.080635 4.932875 19 H 1.080861 2.146292 2.777236 2.706603 3.713875 6 7 8 9 10 6 H 0.000000 7 C 2.696974 0.000000 8 C 4.660821 2.832036 0.000000 9 C 4.871703 2.435567 1.347439 0.000000 10 C 4.039370 1.347098 2.439795 1.457318 0.000000 11 H 5.611552 3.921746 1.089775 2.130091 3.442439 12 H 5.930922 3.391819 2.133904 1.089465 2.183050 13 H 4.759010 2.134249 3.395033 2.183984 1.088310 14 S 4.321660 4.622187 4.071314 4.959893 5.202635 15 O 3.217498 3.985564 4.365770 4.998953 4.833097 16 O 5.341677 5.859060 4.928211 6.004527 6.420861 17 H 5.103880 4.665738 2.704387 4.046988 4.882181 18 H 3.738530 4.228793 3.454628 4.603837 4.927431 19 H 1.799318 3.452354 4.224733 4.921084 4.603064 11 12 13 14 15 11 H 0.000000 12 H 2.492246 0.000000 13 H 4.305914 2.457998 0.000000 14 S 4.351584 5.810750 6.154164 0.000000 15 O 4.948360 5.952269 5.712195 1.413998 0.000000 16 O 4.959636 6.808089 7.417371 1.412863 2.600920 17 H 2.440808 4.767459 5.940543 3.236802 4.059930 18 H 3.718081 5.562697 6.010413 2.828006 3.144262 19 H 4.930418 6.005293 5.561708 3.278194 2.603183 16 17 18 19 16 O 0.000000 17 H 3.295766 0.000000 18 H 3.016261 1.795574 0.000000 19 H 3.964648 3.729913 2.102081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720896 0.6275596 0.5572731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0403082884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000035 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108827338201E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747864 0.000175794 0.000602972 2 6 0.000501201 0.000093385 0.000368867 3 6 0.000307142 0.000129734 0.000312261 4 6 0.000425016 0.000251107 0.000596466 5 1 0.000059014 -0.000013894 0.000033818 6 1 0.000081154 0.000006036 0.000068767 7 6 0.000483632 -0.000066427 0.000243880 8 6 -0.000004753 0.000044967 0.000001809 9 6 -0.000091098 -0.000085799 -0.000229579 10 6 0.000160645 -0.000128888 -0.000060040 11 1 -0.000015411 0.000009665 -0.000005791 12 1 -0.000035488 -0.000005908 -0.000039571 13 1 0.000008032 -0.000019887 -0.000014708 14 16 -0.001532873 0.000100142 -0.001130898 15 8 -0.001239159 0.000180039 -0.000717966 16 8 0.000008500 -0.000747968 -0.000197743 17 1 0.000028341 0.000024627 0.000058851 18 1 0.000044844 0.000030316 0.000052389 19 1 0.000063397 0.000022959 0.000056215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532873 RMS 0.000395837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006082718 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.11346 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261082 1.832432 1.117186 2 6 0 1.045081 0.852796 0.633510 3 6 0 0.699734 -0.587209 0.755253 4 6 0 -0.408732 -1.020508 1.383792 5 1 0 2.527314 2.252942 -0.156059 6 1 0 0.488252 2.883524 1.004947 7 6 0 2.289209 1.191492 -0.076355 8 6 0 1.623545 -1.553004 0.136756 9 6 0 2.749396 -1.163779 -0.492854 10 6 0 3.092011 0.248258 -0.605870 11 1 0 1.357239 -2.605802 0.228006 12 1 0 3.438151 -1.881652 -0.936880 13 1 0 4.011463 0.500644 -1.130618 14 16 0 -2.106417 -0.140973 -0.728309 15 8 0 -1.663133 1.200837 -0.756278 16 8 0 -3.234039 -0.792577 -0.181522 17 1 0 -0.673870 -2.064554 1.468991 18 1 0 -1.090283 -0.377649 1.922183 19 1 0 -0.671259 1.661059 1.636421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344724 0.000000 3 C 2.485573 1.485833 0.000000 4 C 2.942617 2.487120 1.345922 0.000000 5 H 2.633209 2.186514 3.498141 4.659075 0.000000 6 H 1.081203 2.138196 3.486124 4.023627 2.429679 7 C 2.438984 1.471895 2.526218 3.782044 1.090744 8 C 3.778720 2.523739 1.472660 2.443113 3.922724 9 C 4.214406 2.870533 2.468059 3.676424 3.440455 10 C 3.673239 2.468086 2.876395 4.221815 2.130720 11 H 4.657266 3.496252 2.187470 2.639631 5.012382 12 H 5.301639 3.958549 3.469557 4.574450 4.305133 13 H 4.570737 3.469233 3.963266 5.307945 2.494596 14 S 3.592386 3.574083 3.205397 2.848980 5.246881 15 O 2.758874 3.063832 3.326407 3.329835 4.361999 16 O 4.559955 4.656436 4.048987 3.237981 6.516826 17 H 4.022984 3.487657 2.139804 1.080550 5.615081 18 H 2.712686 2.781088 2.147045 1.080576 4.932150 19 H 1.080849 2.145914 2.776831 2.706206 3.714052 6 7 8 9 10 6 H 0.000000 7 C 2.697337 0.000000 8 C 4.661054 2.832099 0.000000 9 C 4.872047 2.435682 1.347384 0.000000 10 C 4.039668 1.347059 2.439760 1.457397 0.000000 11 H 5.611727 3.921817 1.089784 2.130064 3.442447 12 H 5.931231 3.391871 2.133893 1.089442 2.183093 13 H 4.759387 2.134221 3.394975 2.184000 1.088325 14 S 4.345581 4.639185 4.081028 4.967947 5.214417 15 O 3.249893 4.010410 4.379887 5.013105 4.851950 16 O 5.364409 5.869741 4.927035 6.003017 6.425131 17 H 5.103855 4.665808 2.704561 4.047095 4.882213 18 H 3.737425 4.228158 3.454572 4.603644 4.926905 19 H 1.799346 3.452313 4.224373 4.920814 4.602834 11 12 13 14 15 11 H 0.000000 12 H 2.492298 0.000000 13 H 4.305899 2.457957 0.000000 14 S 4.357389 5.815127 6.164575 0.000000 15 O 4.958021 5.963008 5.729873 1.413414 0.000000 16 O 4.953316 6.802556 7.420950 1.412478 2.602266 17 H 2.440983 4.767640 5.940585 3.252765 4.073481 18 H 3.718234 5.562641 6.009891 2.848448 3.161318 19 H 4.929965 6.004993 5.561560 3.301356 2.630709 16 17 18 19 16 O 0.000000 17 H 3.300997 0.000000 18 H 3.032068 1.795670 0.000000 19 H 3.986614 3.729375 2.100851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621041 0.6241506 0.5551740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6816494302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110720451348E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700764 0.000163835 0.000554516 2 6 0.000467855 0.000088169 0.000339411 3 6 0.000282387 0.000123297 0.000283340 4 6 0.000385624 0.000239000 0.000536190 5 1 0.000055029 -0.000013597 0.000030578 6 1 0.000075596 0.000005608 0.000062056 7 6 0.000452056 -0.000064734 0.000222188 8 6 -0.000010174 0.000043978 -0.000000673 9 6 -0.000083238 -0.000080347 -0.000204111 10 6 0.000154200 -0.000123208 -0.000047848 11 1 -0.000015229 0.000009697 -0.000005829 12 1 -0.000032932 -0.000005316 -0.000035067 13 1 0.000008163 -0.000018998 -0.000012438 14 16 -0.001418656 0.000084176 -0.001041338 15 8 -0.001175608 0.000171893 -0.000649016 16 8 0.000026902 -0.000696962 -0.000186126 17 1 0.000024738 0.000023519 0.000051966 18 1 0.000042065 0.000028285 0.000048863 19 1 0.000060458 0.000021706 0.000053336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418656 RMS 0.000367134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006363595 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.38262 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273441 1.835314 1.126998 2 6 0 1.053214 0.854428 0.639446 3 6 0 0.704464 -0.585011 0.760255 4 6 0 -0.402004 -1.016294 1.393231 5 1 0 2.538774 2.251353 -0.149710 6 1 0 0.504067 2.885921 1.017776 7 6 0 2.297026 1.190561 -0.072428 8 6 0 1.623362 -1.552345 0.136676 9 6 0 2.747969 -1.165281 -0.496372 10 6 0 3.094955 0.245969 -0.606778 11 1 0 1.354061 -2.604503 0.226630 12 1 0 3.432641 -1.884221 -0.944909 13 1 0 4.013812 0.496549 -1.133460 14 16 0 -2.115430 -0.140232 -0.735271 15 8 0 -1.678710 1.203133 -0.764723 16 8 0 -3.234203 -0.802179 -0.183679 17 1 0 -0.669057 -2.059738 1.479396 18 1 0 -1.082028 -0.371498 1.931137 19 1 0 -0.658897 1.665373 1.646690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344578 0.000000 3 C 2.485610 1.486003 0.000000 4 C 2.942580 2.487056 1.345709 0.000000 5 H 2.633402 2.186563 3.498241 4.659008 0.000000 6 H 1.081154 2.138145 3.486237 4.023582 2.430171 7 C 2.439104 1.472012 2.526316 3.781947 1.090732 8 C 3.778791 2.523966 1.472739 2.443029 3.922769 9 C 4.214521 2.870801 2.468145 3.676293 3.440541 10 C 3.673274 2.468199 2.876414 4.221619 2.130684 11 H 4.657293 3.496445 2.187483 2.639533 5.012436 12 H 5.301725 3.958794 3.469652 4.574353 4.305150 13 H 4.570814 3.469353 3.963296 5.307758 2.494562 14 S 3.616287 3.594371 3.222767 2.869465 5.265375 15 O 2.790906 3.091391 3.347018 3.348521 4.389097 16 O 4.580154 4.669457 4.056016 3.248667 6.530886 17 H 4.022924 3.487706 2.139753 1.080517 5.615128 18 H 2.711818 2.780398 2.146649 1.080526 4.931478 19 H 1.080839 2.145576 2.776463 2.705841 3.714232 6 7 8 9 10 6 H 0.000000 7 C 2.697683 0.000000 8 C 4.661263 2.832151 0.000000 9 C 4.872369 2.435789 1.347335 0.000000 10 C 4.039954 1.347025 2.439722 1.457468 0.000000 11 H 5.611877 3.921878 1.089793 2.130040 3.442451 12 H 5.931521 3.391921 2.133884 1.089420 2.183134 13 H 4.759750 2.134196 3.394918 2.184014 1.088339 14 S 4.369501 4.656193 4.090589 4.975988 5.226258 15 O 3.282316 4.035580 4.394184 5.027612 4.871241 16 O 5.387044 5.880296 4.925577 6.001334 6.429298 17 H 5.103808 4.665859 2.704723 4.047194 4.882232 18 H 3.736403 4.227565 3.454507 4.603451 4.926405 19 H 1.799376 3.452288 4.224046 4.920575 4.602633 11 12 13 14 15 11 H 0.000000 12 H 2.492349 0.000000 13 H 4.305884 2.457921 0.000000 14 S 4.362941 5.819497 6.175083 0.000000 15 O 4.967753 5.974122 5.748046 1.412876 0.000000 16 O 4.946605 6.796845 7.424453 1.412119 2.603545 17 H 2.441147 4.767807 5.940612 3.268218 4.086783 18 H 3.718358 5.562572 6.009396 2.868995 3.178546 19 H 4.929545 6.004722 5.561438 3.324972 2.658684 16 17 18 19 16 O 0.000000 17 H 3.305639 0.000000 18 H 3.047916 1.795764 0.000000 19 H 4.008899 3.728880 2.099713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523345 0.6207706 0.5530648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3267527315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112478046532E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656931 0.000152052 0.000511381 2 6 0.000436449 0.000083048 0.000312702 3 6 0.000259935 0.000116656 0.000257928 4 6 0.000351258 0.000226603 0.000484271 5 1 0.000051189 -0.000013214 0.000027527 6 1 0.000070491 0.000005116 0.000056240 7 6 0.000421652 -0.000062866 0.000201820 8 6 -0.000014200 0.000042692 -0.000002002 9 6 -0.000075936 -0.000075259 -0.000181255 10 6 0.000147133 -0.000117586 -0.000038124 11 1 -0.000014884 0.000009676 -0.000005715 12 1 -0.000030510 -0.000004790 -0.000031046 13 1 0.000008109 -0.000018112 -0.000010585 14 16 -0.001315669 0.000072117 -0.000962257 15 8 -0.001114774 0.000163658 -0.000587655 16 8 0.000043915 -0.000648922 -0.000175442 17 1 0.000021729 0.000022418 0.000046157 18 1 0.000039551 0.000026304 0.000045592 19 1 0.000057630 0.000020410 0.000050461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315669 RMS 0.000341128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006688356 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.65178 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285882 1.838213 1.136747 2 6 0 1.061389 0.856053 0.645322 3 6 0 0.709154 -0.582772 0.765163 4 6 0 -0.395409 -1.012007 1.402434 5 1 0 2.550238 2.249699 -0.143563 6 1 0 0.519919 2.888306 1.030325 7 6 0 2.304859 1.189587 -0.068589 8 6 0 1.623100 -1.551661 0.136574 9 6 0 2.746570 -1.166799 -0.499734 10 6 0 3.097971 0.243621 -0.607584 11 1 0 1.350734 -2.603151 0.225194 12 1 0 3.427187 -1.886823 -0.952631 13 1 0 4.016280 0.492363 -1.136117 14 16 0 -2.124405 -0.139517 -0.742220 15 8 0 -1.694575 1.205518 -0.772958 16 8 0 -3.234157 -0.811844 -0.185836 17 1 0 -0.664495 -2.054834 1.489373 18 1 0 -1.073709 -0.365330 1.940172 19 1 0 -0.646272 1.669762 1.657236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344450 0.000000 3 C 2.485639 1.486153 0.000000 4 C 2.942532 2.486991 1.345517 0.000000 5 H 2.633595 2.186609 3.498323 4.658934 0.000000 6 H 1.081108 2.138099 3.486331 4.023521 2.430643 7 C 2.439225 1.472118 2.526395 3.781848 1.090719 8 C 3.778854 2.524170 1.472809 2.442950 3.922805 9 C 4.214635 2.871049 2.468221 3.676171 3.440620 10 C 3.673316 2.468302 2.876422 4.221431 2.130651 11 H 4.657312 3.496616 2.187493 2.639441 5.012479 12 H 5.301810 3.959019 3.469736 4.574262 4.305165 13 H 4.570896 3.469464 3.963315 5.307577 2.494529 14 S 3.640250 3.614653 3.240021 2.889672 5.283846 15 O 2.823027 3.119131 3.367746 3.367132 4.416434 16 O 4.600293 4.682352 4.062829 3.259011 6.544773 17 H 4.022856 3.487744 2.139710 1.080488 5.615157 18 H 2.711011 2.779759 2.146283 1.080483 4.930854 19 H 1.080832 2.145274 2.776128 2.705502 3.714415 6 7 8 9 10 6 H 0.000000 7 C 2.698012 0.000000 8 C 4.661449 2.832195 0.000000 9 C 4.872672 2.435889 1.347290 0.000000 10 C 4.040229 1.346994 2.439683 1.457533 0.000000 11 H 5.612004 3.921930 1.089802 2.130020 3.442452 12 H 5.931794 3.391969 2.133877 1.089399 2.183171 13 H 4.760101 2.134175 3.394862 2.184025 1.088353 14 S 4.393413 4.673187 4.100027 4.984024 5.238142 15 O 3.314753 4.061018 4.408657 5.042451 4.890919 16 O 5.409551 5.890685 4.923842 5.999468 6.433329 17 H 5.103743 4.665895 2.704873 4.047285 4.882241 18 H 3.735454 4.227010 3.454436 4.603262 4.925931 19 H 1.799407 3.452277 4.223747 4.920364 4.602461 11 12 13 14 15 11 H 0.000000 12 H 2.492399 0.000000 13 H 4.305870 2.457890 0.000000 14 S 4.368291 5.823875 6.185664 0.000000 15 O 4.977567 5.985591 5.766658 1.412380 0.000000 16 O 4.939529 6.790954 7.427841 1.411785 2.604760 17 H 2.441300 4.767963 5.940628 3.283258 4.099890 18 H 3.718456 5.562492 6.008925 2.889669 3.195953 19 H 4.929155 6.004480 5.561339 3.348994 2.687062 16 17 18 19 16 O 0.000000 17 H 3.309760 0.000000 18 H 3.063792 1.795856 0.000000 19 H 4.031431 3.728422 2.098656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427620 0.6174212 0.5509491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9756780478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114112169531E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615676 0.000140507 0.000472354 2 6 0.000406938 0.000077943 0.000288541 3 6 0.000239754 0.000109842 0.000235875 4 6 0.000321338 0.000213998 0.000439653 5 1 0.000047521 -0.000012777 0.000024707 6 1 0.000065740 0.000004593 0.000051110 7 6 0.000392566 -0.000060922 0.000182919 8 6 -0.000016884 0.000041138 -0.000002194 9 6 -0.000069338 -0.000070517 -0.000160964 10 6 0.000139449 -0.000111976 -0.000030651 11 1 -0.000014391 0.000009592 -0.000005448 12 1 -0.000028266 -0.000004309 -0.000027489 13 1 0.000007880 -0.000017226 -0.000009101 14 16 -0.001222693 0.000063347 -0.000892453 15 8 -0.001056349 0.000155519 -0.000532474 16 8 0.000059689 -0.000603537 -0.000165793 17 1 0.000019232 0.000021314 0.000041264 18 1 0.000037273 0.000024379 0.000042585 19 1 0.000054865 0.000019092 0.000047559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222693 RMS 0.000317471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007067856 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.92094 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298385 1.841111 1.146431 2 6 0 1.069592 0.857666 0.651139 3 6 0 0.713813 -0.580505 0.769998 4 6 0 -0.388921 -1.007669 1.411446 5 1 0 2.561673 2.247985 -0.137631 6 1 0 0.535786 2.890665 1.042611 7 6 0 2.312687 1.188574 -0.064845 8 6 0 1.622778 -1.550958 0.136472 9 6 0 2.745196 -1.168333 -0.502946 10 6 0 3.101035 0.241223 -0.608310 11 1 0 1.347290 -2.601757 0.223736 12 1 0 3.421790 -1.889453 -0.960060 13 1 0 4.018833 0.488097 -1.138632 14 16 0 -2.133347 -0.138813 -0.749177 15 8 0 -1.710703 1.207992 -0.780979 16 8 0 -3.233887 -0.821558 -0.187994 17 1 0 -0.660142 -2.049865 1.498993 18 1 0 -1.065323 -0.359163 1.949299 19 1 0 -0.633426 1.674199 1.668017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344336 0.000000 3 C 2.485660 1.486284 0.000000 4 C 2.942477 2.486925 1.345343 0.000000 5 H 2.633787 2.186653 3.498389 4.658854 0.000000 6 H 1.081065 2.138057 3.486407 4.023447 2.431096 7 C 2.439346 1.472216 2.526460 3.781746 1.090707 8 C 3.778910 2.524354 1.472871 2.442878 3.922833 9 C 4.214746 2.871277 2.468288 3.676058 3.440692 10 C 3.673365 2.468396 2.876421 4.221248 2.130621 11 H 4.657322 3.496769 2.187500 2.639356 5.012515 12 H 5.301893 3.959224 3.469810 4.574177 4.305180 13 H 4.570984 3.469565 3.963323 5.307401 2.494498 14 S 3.664254 3.634924 3.257193 2.909678 5.302264 15 O 2.855203 3.147019 3.388588 3.385703 4.443948 16 O 4.620329 4.695089 4.069421 3.269048 6.558440 17 H 4.022781 3.487774 2.139674 1.080462 5.615171 18 H 2.710259 2.779165 2.145943 1.080447 4.930274 19 H 1.080825 2.145003 2.775821 2.705185 3.714600 6 7 8 9 10 6 H 0.000000 7 C 2.698324 0.000000 8 C 4.661615 2.832232 0.000000 9 C 4.872957 2.435982 1.347250 0.000000 10 C 4.040494 1.346968 2.439643 1.457590 0.000000 11 H 5.612112 3.921974 1.089811 2.130003 3.442449 12 H 5.932052 3.392016 2.133871 1.089378 2.183206 13 H 4.760438 2.134155 3.394807 2.184035 1.088366 14 S 4.417298 4.690148 4.109380 4.992067 5.250051 15 O 3.347175 4.086672 4.423304 5.057595 4.910935 16 O 5.431889 5.900871 4.921839 5.997407 6.437189 17 H 5.103662 4.665918 2.705012 4.047368 4.882239 18 H 3.734571 4.226491 3.454360 4.603078 4.925482 19 H 1.799438 3.452278 4.223473 4.920179 4.602313 11 12 13 14 15 11 H 0.000000 12 H 2.492449 0.000000 13 H 4.305855 2.457863 0.000000 14 S 4.373499 5.828272 6.196290 0.000000 15 O 4.987481 5.997393 5.785650 1.411922 0.000000 16 O 4.932121 6.784874 7.431073 1.411472 2.605915 17 H 2.441443 4.768106 5.940633 3.297988 4.112856 18 H 3.718534 5.562404 6.008479 2.910499 3.213551 19 H 4.928791 6.004263 5.561261 3.373368 2.715779 16 17 18 19 16 O 0.000000 17 H 3.313431 0.000000 18 H 3.079691 1.795946 0.000000 19 H 4.054131 3.727994 2.097670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333665 0.6141034 0.5488301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6284525647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115633212938E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576469 0.000129265 0.000436469 2 6 0.000379235 0.000072817 0.000266659 3 6 0.000221710 0.000102872 0.000216893 4 6 0.000295383 0.000201255 0.000401442 5 1 0.000044036 -0.000012311 0.000022123 6 1 0.000061257 0.000004066 0.000046497 7 6 0.000364879 -0.000058966 0.000165511 8 6 -0.000018349 0.000039338 -0.000001353 9 6 -0.000063486 -0.000066092 -0.000143095 10 6 0.000131228 -0.000106380 -0.000025115 11 1 -0.000013769 0.000009440 -0.000005040 12 1 -0.000026215 -0.000003858 -0.000024362 13 1 0.000007496 -0.000016337 -0.000007939 14 16 -0.001138601 0.000057387 -0.000830803 15 8 -0.001000115 0.000147581 -0.000482287 16 8 0.000074319 -0.000560562 -0.000157233 17 1 0.000017183 0.000020201 0.000037166 18 1 0.000035213 0.000022511 0.000039849 19 1 0.000052127 0.000017772 0.000044618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138601 RMS 0.000295859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007521210 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.19010 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310924 1.843995 1.156040 2 6 0 1.077811 0.859255 0.656900 3 6 0 0.718450 -0.578223 0.774784 4 6 0 -0.382510 -1.003302 1.420317 5 1 0 2.573050 2.246214 -0.131922 6 1 0 0.551637 2.892989 1.054633 7 6 0 2.320490 1.187522 -0.061204 8 6 0 1.622411 -1.550243 0.136392 9 6 0 2.743847 -1.169881 -0.506017 10 6 0 3.104127 0.238778 -0.608980 11 1 0 1.343767 -2.600330 0.222298 12 1 0 3.416449 -1.892103 -0.967216 13 1 0 4.021433 0.483766 -1.141050 14 16 0 -2.142266 -0.138102 -0.756164 15 8 0 -1.727068 1.210554 -0.788779 16 8 0 -3.233381 -0.831306 -0.190156 17 1 0 -0.655948 -2.044856 1.508334 18 1 0 -1.056863 -0.353017 1.958534 19 1 0 -0.620402 1.678658 1.678980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344236 0.000000 3 C 2.485674 1.486399 0.000000 4 C 2.942414 2.486858 1.345183 0.000000 5 H 2.633978 2.186695 3.498443 4.658770 0.000000 6 H 1.081024 2.138019 3.486468 4.023362 2.431531 7 C 2.439466 1.472306 2.526512 3.781643 1.090695 8 C 3.778959 2.524519 1.472927 2.442809 3.922854 9 C 4.214854 2.871488 2.468348 3.675952 3.440759 10 C 3.673418 2.468481 2.876413 4.221072 2.130593 11 H 4.657324 3.496905 2.187505 2.639276 5.012544 12 H 5.301974 3.959413 3.469876 4.574098 4.305195 13 H 4.571075 3.469658 3.963324 5.307230 2.494469 14 S 3.688275 3.655183 3.274324 2.929569 5.320605 15 O 2.887383 3.175019 3.409547 3.404277 4.471584 16 O 4.640213 4.707640 4.075798 3.278821 6.571846 17 H 4.022700 3.487796 2.139644 1.080440 5.615171 18 H 2.709557 2.778613 2.145628 1.080417 4.929734 19 H 1.080819 2.144760 2.775537 2.704886 3.714784 6 7 8 9 10 6 H 0.000000 7 C 2.698621 0.000000 8 C 4.661763 2.832263 0.000000 9 C 4.873226 2.436070 1.347213 0.000000 10 C 4.040749 1.346945 2.439602 1.457643 0.000000 11 H 5.612202 3.922013 1.089820 2.129989 3.442445 12 H 5.932295 3.392060 2.133867 1.089359 2.183239 13 H 4.760763 2.134138 3.394754 2.184042 1.088379 14 S 4.441127 4.707063 4.118688 5.000124 5.261971 15 O 3.379534 4.112496 4.438125 5.073017 4.931240 16 O 5.454011 5.910819 4.919575 5.995136 6.440846 17 H 5.103569 4.665930 2.705142 4.047444 4.882230 18 H 3.733747 4.226005 3.454282 4.602899 4.925057 19 H 1.799468 3.452289 4.223220 4.920016 4.602187 11 12 13 14 15 11 H 0.000000 12 H 2.492497 0.000000 13 H 4.305841 2.457840 0.000000 14 S 4.378628 5.832698 6.206935 0.000000 15 O 4.997514 6.009500 5.804962 1.411498 0.000000 16 O 4.924413 6.778595 7.434107 1.411180 2.607014 17 H 2.441578 4.768239 5.940628 3.312522 4.125739 18 H 3.718596 5.562313 6.008055 2.931531 3.231356 19 H 4.928450 6.004069 5.561202 3.398030 2.744752 16 17 18 19 16 O 0.000000 17 H 3.316735 0.000000 18 H 3.095620 1.796032 0.000000 19 H 4.076916 3.727592 2.096748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241271 0.6108177 0.5467108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2850698223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117050183738E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538922 0.000118410 0.000402994 2 6 0.000353209 0.000067648 0.000246705 3 6 0.000205622 0.000095762 0.000200669 4 6 0.000272992 0.000188434 0.000368876 5 1 0.000040743 -0.000011831 0.000019780 6 1 0.000056993 0.000003561 0.000042287 7 6 0.000338619 -0.000057054 0.000149553 8 6 -0.000018763 0.000037320 0.000000318 9 6 -0.000058347 -0.000061977 -0.000127406 10 6 0.000122604 -0.000100793 -0.000021178 11 1 -0.000013040 0.000009220 -0.000004518 12 1 -0.000024361 -0.000003425 -0.000021619 13 1 0.000006989 -0.000015449 -0.000007042 14 16 -0.001062481 0.000053733 -0.000776235 15 8 -0.000945912 0.000139988 -0.000436140 16 8 0.000087936 -0.000519784 -0.000149820 17 1 0.000015532 0.000019078 0.000033759 18 1 0.000033358 0.000020696 0.000037379 19 1 0.000049385 0.000016463 0.000041638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062481 RMS 0.000276040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008052963 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.45926 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323469 1.846851 1.165554 2 6 0 1.086035 0.860813 0.662610 3 6 0 0.723076 -0.575942 0.779548 4 6 0 -0.376145 -0.998931 1.429101 5 1 0 2.584344 2.244389 -0.126437 6 1 0 0.567435 2.895267 1.066377 7 6 0 2.328252 1.186430 -0.057666 8 6 0 1.622018 -1.549525 0.136355 9 6 0 2.742517 -1.171442 -0.508958 10 6 0 3.107225 0.236293 -0.609614 11 1 0 1.340199 -2.598882 0.220920 12 1 0 3.411159 -1.894768 -0.974123 13 1 0 4.024048 0.479381 -1.143410 14 16 0 -2.151170 -0.137364 -0.763202 15 8 0 -1.743646 1.213206 -0.796345 16 8 0 -3.232626 -0.841077 -0.192331 17 1 0 -0.651862 -2.039832 1.517481 18 1 0 -1.048312 -0.346913 1.967905 19 1 0 -0.607252 1.683114 1.690062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344147 0.000000 3 C 2.485682 1.486499 0.000000 4 C 2.942345 2.486791 1.345037 0.000000 5 H 2.634166 2.186734 3.498485 4.658682 0.000000 6 H 1.080986 2.137984 3.486515 4.023268 2.431948 7 C 2.439586 1.472388 2.526554 3.781540 1.090683 8 C 3.779001 2.524669 1.472976 2.442745 3.922870 9 C 4.214959 2.871684 2.468402 3.675852 3.440820 10 C 3.673475 2.468560 2.876398 4.220901 2.130566 11 H 4.657319 3.497025 2.187508 2.639202 5.012567 12 H 5.302052 3.959586 3.469936 4.574023 4.305208 13 H 4.571168 3.469744 3.963319 5.307064 2.494441 14 S 3.712283 3.675431 3.291461 2.949441 5.338849 15 O 2.919506 3.203096 3.430628 3.422897 4.499290 16 O 4.659895 4.719978 4.081963 3.288380 6.584951 17 H 4.022614 3.487812 2.139619 1.080419 5.615162 18 H 2.708902 2.778099 2.145335 1.080392 4.929229 19 H 1.080814 2.144541 2.775274 2.704603 3.714967 6 7 8 9 10 6 H 0.000000 7 C 2.698902 0.000000 8 C 4.661894 2.832289 0.000000 9 C 4.873478 2.436153 1.347179 0.000000 10 C 4.040993 1.346924 2.439560 1.457691 0.000000 11 H 5.612275 3.922047 1.089828 2.129977 3.442439 12 H 5.932524 3.392103 2.133864 1.089340 2.183269 13 H 4.761076 2.134123 3.394702 2.184049 1.088391 14 S 4.464865 4.723921 4.127996 5.008206 5.273890 15 O 3.411767 4.138444 4.453124 5.088694 4.951785 16 O 5.475863 5.920497 4.917062 5.992639 6.444265 17 H 5.103467 4.665933 2.705262 4.047513 4.882213 18 H 3.732977 4.225549 3.454203 4.602726 4.924655 19 H 1.799496 3.452308 4.222985 4.919871 4.602080 11 12 13 14 15 11 H 0.000000 12 H 2.492545 0.000000 13 H 4.305827 2.457819 0.000000 14 S 4.383746 5.837161 6.217576 0.000000 15 O 5.007689 6.021887 5.824539 1.411104 0.000000 16 O 4.916440 6.772100 7.436900 1.410906 2.608060 17 H 2.441703 4.768361 5.940615 3.326984 4.138604 18 H 3.718644 5.562218 6.007652 2.952821 3.249391 19 H 4.928127 6.003894 5.561158 3.422912 2.773883 16 17 18 19 16 O 0.000000 17 H 3.319761 0.000000 18 H 3.111598 1.796116 0.000000 19 H 4.099699 3.727211 2.095886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150226 0.6075646 0.5445938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9454947119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118370980112E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.59D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502770 0.000108018 0.000371395 2 6 0.000328745 0.000062439 0.000228381 3 6 0.000191303 0.000088521 0.000186862 4 6 0.000253817 0.000175601 0.000341266 5 1 0.000037639 -0.000011351 0.000017661 6 1 0.000052906 0.000003094 0.000038388 7 6 0.000313775 -0.000055215 0.000134956 8 6 -0.000018314 0.000035116 0.000002609 9 6 -0.000053841 -0.000058158 -0.000113642 10 6 0.000113759 -0.000095254 -0.000018490 11 1 -0.000012235 0.000008934 -0.000003914 12 1 -0.000022692 -0.000003006 -0.000019218 13 1 0.000006391 -0.000014565 -0.000006353 14 16 -0.000993501 0.000051981 -0.000727803 15 8 -0.000893696 0.000132836 -0.000393302 16 8 0.000100614 -0.000481051 -0.000143566 17 1 0.000014227 0.000017939 0.000030950 18 1 0.000031706 0.000018938 0.000035185 19 1 0.000046626 0.000015182 0.000038633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993501 RMS 0.000257811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008675223 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.72842 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335987 1.849665 1.174947 2 6 0 1.094252 0.862331 0.668269 3 6 0 0.727705 -0.573677 0.784317 4 6 0 -0.369788 -0.994578 1.437859 5 1 0 2.595534 2.242513 -0.121173 6 1 0 0.583136 2.897489 1.077817 7 6 0 2.335957 1.185299 -0.054235 8 6 0 1.621617 -1.548812 0.136382 9 6 0 2.741204 -1.173016 -0.511779 10 6 0 3.110309 0.233773 -0.610234 11 1 0 1.336623 -2.597425 0.219639 12 1 0 3.405913 -1.897443 -0.980808 13 1 0 4.026646 0.474954 -1.145750 14 16 0 -2.160070 -0.136580 -0.770317 15 8 0 -1.760415 1.215953 -0.803655 16 8 0 -3.231608 -0.850861 -0.194527 17 1 0 -0.647823 -2.034820 1.526518 18 1 0 -1.039648 -0.340873 1.977448 19 1 0 -0.594029 1.687546 1.701196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344067 0.000000 3 C 2.485683 1.486588 0.000000 4 C 2.942271 2.486724 1.344903 0.000000 5 H 2.634352 2.186771 3.498517 4.658591 0.000000 6 H 1.080949 2.137951 3.486550 4.023168 2.432348 7 C 2.439703 1.472464 2.526587 3.781437 1.090671 8 C 3.779035 2.524803 1.473020 2.442685 3.922881 9 C 4.215058 2.871864 2.468451 3.675758 3.440877 10 C 3.673533 2.468631 2.876378 4.220735 2.130542 11 H 4.657306 3.497131 2.187510 2.639132 5.012585 12 H 5.302126 3.959745 3.469989 4.573951 4.305220 13 H 4.571262 3.469822 3.963307 5.306901 2.494415 14 S 3.736244 3.695668 3.308653 2.969396 5.356981 15 O 2.951501 3.231212 3.451835 3.441610 4.527019 16 O 4.679320 4.732072 4.087924 3.297780 6.597722 17 H 4.022525 3.487822 2.139598 1.080401 5.615143 18 H 2.708290 2.777622 2.145063 1.080370 4.928757 19 H 1.080809 2.144344 2.775027 2.704334 3.715148 6 7 8 9 10 6 H 0.000000 7 C 2.699170 0.000000 8 C 4.662010 2.832310 0.000000 9 C 4.873714 2.436231 1.347149 0.000000 10 C 4.041225 1.346907 2.439518 1.457734 0.000000 11 H 5.612334 3.922076 1.089836 2.129967 3.442432 12 H 5.932737 3.392144 2.133862 1.089321 2.183297 13 H 4.761375 2.134110 3.394652 2.184053 1.088403 14 S 4.488468 4.740716 4.137349 5.016326 5.285800 15 O 3.443795 4.164472 4.468303 5.104599 4.972528 16 O 5.497386 5.929874 4.914309 5.989901 6.447414 17 H 5.103358 4.665928 2.705373 4.047575 4.882190 18 H 3.732258 4.225121 3.454124 4.602560 4.924273 19 H 1.799522 3.452333 4.222765 4.919741 4.601987 11 12 13 14 15 11 H 0.000000 12 H 2.492591 0.000000 13 H 4.305814 2.457801 0.000000 14 S 4.388921 5.841670 6.228192 0.000000 15 O 5.018030 6.034530 5.844329 1.410738 0.000000 16 O 4.908233 6.765372 7.439413 1.410647 2.609055 17 H 2.441820 4.768473 5.940594 3.341505 4.151517 18 H 3.718681 5.562122 6.007269 2.974441 3.267682 19 H 4.927819 6.003734 5.561126 3.447941 2.803058 16 17 18 19 16 O 0.000000 17 H 3.322605 0.000000 18 H 3.127660 1.796196 0.000000 19 H 4.122391 3.726850 2.095084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7060325 0.6043440 0.5424814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6096702344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 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) = -0.119602657577E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467841 0.000098157 0.000341290 2 6 0.000305740 0.000057185 0.000211432 3 6 0.000178547 0.000081199 0.000175125 4 6 0.000237572 0.000162823 0.000318027 5 1 0.000034718 -0.000010877 0.000015753 6 1 0.000048979 0.000002678 0.000034746 7 6 0.000290339 -0.000053467 0.000121625 8 6 -0.000017181 0.000032749 0.000005333 9 6 -0.000049882 -0.000054629 -0.000101575 10 6 0.000104873 -0.000089805 -0.000016743 11 1 -0.000011382 0.000008593 -0.000003257 12 1 -0.000021193 -0.000002599 -0.000017107 13 1 0.000005739 -0.000013693 -0.000005821 14 16 -0.000931009 0.000051800 -0.000684635 15 8 -0.000843475 0.000126182 -0.000353262 16 8 0.000112447 -0.000444265 -0.000138476 17 1 0.000013234 0.000016784 0.000028666 18 1 0.000030245 0.000017238 0.000033250 19 1 0.000043847 0.000013948 0.000035627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931009 RMS 0.000241017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009397310 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.99758 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348440 1.852425 1.184186 2 6 0 1.102449 0.863799 0.673875 3 6 0 0.732352 -0.571443 0.789119 4 6 0 -0.363398 -0.990270 1.446652 5 1 0 2.606601 2.240587 -0.116126 6 1 0 0.598690 2.899647 1.088913 7 6 0 2.343590 1.184127 -0.050911 8 6 0 1.621223 -1.548115 0.136491 9 6 0 2.739904 -1.174604 -0.514491 10 6 0 3.113362 0.231222 -0.610857 11 1 0 1.333069 -2.595972 0.218488 12 1 0 3.400705 -1.900123 -0.987295 13 1 0 4.029201 0.470496 -1.148100 14 16 0 -2.168978 -0.135729 -0.777533 15 8 0 -1.777352 1.218799 -0.810685 16 8 0 -3.230314 -0.860647 -0.196758 17 1 0 -0.643771 -2.029847 1.535540 18 1 0 -1.030842 -0.334924 1.987209 19 1 0 -0.580791 1.691933 1.712307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343997 0.000000 3 C 2.485679 1.486665 0.000000 4 C 2.942196 2.486657 1.344780 0.000000 5 H 2.634534 2.186806 3.498541 4.658498 0.000000 6 H 1.080914 2.137921 3.486575 4.023064 2.432732 7 C 2.439818 1.472534 2.526611 3.781333 1.090659 8 C 3.779062 2.524923 1.473059 2.442628 3.922888 9 C 4.215152 2.872031 2.468495 3.675669 3.440930 10 C 3.673591 2.468696 2.876354 4.220574 2.130520 11 H 4.657285 3.497225 2.187510 2.639066 5.012599 12 H 5.302195 3.959891 3.470036 4.573883 4.305232 13 H 4.571355 3.469893 3.963291 5.306741 2.494390 14 S 3.760119 3.715895 3.325952 2.989541 5.374988 15 O 2.983284 3.259325 3.473176 3.460466 4.554723 16 O 4.698431 4.743896 4.093692 3.307085 6.610124 17 H 4.022433 3.487827 2.139579 1.080384 5.615116 18 H 2.707722 2.777177 2.144810 1.080353 4.928312 19 H 1.080805 2.144165 2.774795 2.704080 3.715326 6 7 8 9 10 6 H 0.000000 7 C 2.699423 0.000000 8 C 4.662110 2.832327 0.000000 9 C 4.873933 2.436305 1.347121 0.000000 10 C 4.041446 1.346891 2.439477 1.457774 0.000000 11 H 5.612378 3.922101 1.089844 2.129959 3.442423 12 H 5.932935 3.392183 2.133861 1.089303 2.183324 13 H 4.761660 2.134098 3.394602 2.184057 1.088414 14 S 4.511886 4.757444 4.146794 5.024497 5.297693 15 O 3.475528 4.190540 4.483667 5.120714 4.993428 16 O 5.518518 5.938921 4.911322 5.986905 6.450262 17 H 5.103244 4.665917 2.705476 4.047631 4.882161 18 H 3.731589 4.224718 3.454046 4.602400 4.923910 19 H 1.799546 3.452363 4.222555 4.919622 4.601905 11 12 13 14 15 11 H 0.000000 12 H 2.492637 0.000000 13 H 4.305800 2.457784 0.000000 14 S 4.394222 5.846234 6.238770 0.000000 15 O 5.028558 6.047408 5.864287 1.410397 0.000000 16 O 4.899822 6.758393 7.441610 1.410404 2.610001 17 H 2.441929 4.768575 5.940564 3.356225 4.164551 18 H 3.718708 5.562026 6.006904 2.996469 3.286266 19 H 4.927524 6.003585 5.561102 3.473038 2.832155 16 17 18 19 16 O 0.000000 17 H 3.325371 0.000000 18 H 3.143847 1.796272 0.000000 19 H 4.144897 3.726508 2.094342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6971374 0.6011561 0.5403755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2775288560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 -0.000055 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) = -0.120751667335E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434060 0.000088885 0.000312469 2 6 0.000284109 0.000051913 0.000195620 3 6 0.000167173 0.000073818 0.000165168 4 6 0.000223991 0.000150182 0.000298620 5 1 0.000031977 -0.000010413 0.000014034 6 1 0.000045196 0.000002324 0.000031311 7 6 0.000268285 -0.000051822 0.000109464 8 6 -0.000015528 0.000030256 0.000008306 9 6 -0.000046379 -0.000051387 -0.000090962 10 6 0.000096130 -0.000084500 -0.000015654 11 1 -0.000010506 0.000008204 -0.000002583 12 1 -0.000019845 -0.000002206 -0.000015250 13 1 0.000005057 -0.000012840 -0.000005407 14 16 -0.000874445 0.000052872 -0.000645974 15 8 -0.000795338 0.000120078 -0.000315687 16 8 0.000123520 -0.000409345 -0.000134533 17 1 0.000012513 0.000015614 0.000026837 18 1 0.000028977 0.000015597 0.000031568 19 1 0.000041055 0.000012769 0.000032650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874445 RMS 0.000225543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010230295 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.26674 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360787 1.855119 1.193230 2 6 0 1.110612 0.865207 0.679425 3 6 0 0.737031 -0.569257 0.793982 4 6 0 -0.356932 -0.986033 1.455546 5 1 0 2.617524 2.238612 -0.111294 6 1 0 0.614042 2.901734 1.099619 7 6 0 2.351138 1.182912 -0.047694 8 6 0 1.620853 -1.547443 0.136701 9 6 0 2.738614 -1.176207 -0.517103 10 6 0 3.116369 0.228642 -0.611495 11 1 0 1.329569 -2.594536 0.217494 12 1 0 3.395530 -1.902804 -0.993609 13 1 0 4.031690 0.466018 -1.150481 14 16 0 -2.177907 -0.134790 -0.784870 15 8 0 -1.794436 1.221754 -0.817407 16 8 0 -3.228730 -0.870426 -0.199038 17 1 0 -0.639636 -2.024945 1.544639 18 1 0 -1.021859 -0.329092 1.997238 19 1 0 -0.567599 1.696258 1.723315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343934 0.000000 3 C 2.485671 1.486732 0.000000 4 C 2.942121 2.486592 1.344665 0.000000 5 H 2.634712 2.186839 3.498558 4.658402 0.000000 6 H 1.080881 2.137893 3.486591 4.022960 2.433101 7 C 2.439929 1.472598 2.526629 3.781230 1.090647 8 C 3.779081 2.525030 1.473095 2.442574 3.922891 9 C 4.215239 2.872184 2.468535 3.675584 3.440979 10 C 3.673648 2.468755 2.876327 4.220416 2.130499 11 H 4.657256 3.497306 2.187509 2.639004 5.012610 12 H 5.302256 3.960023 3.470079 4.573817 4.305242 13 H 4.571446 3.469958 3.963270 5.306584 2.494368 14 S 3.783859 3.736109 3.343411 3.009988 5.392857 15 O 3.014764 3.287391 3.494656 3.479520 4.582357 16 O 4.717165 4.755419 4.099275 3.316359 6.622123 17 H 4.022342 3.487828 2.139562 1.080369 5.615080 18 H 2.707198 2.776763 2.144575 1.080338 4.927892 19 H 1.080800 2.144002 2.774577 2.703843 3.715501 6 7 8 9 10 6 H 0.000000 7 C 2.699664 0.000000 8 C 4.662195 2.832341 0.000000 9 C 4.874136 2.436375 1.347095 0.000000 10 C 4.041654 1.346877 2.439435 1.457810 0.000000 11 H 5.612407 3.922122 1.089852 2.129953 3.442414 12 H 5.933117 3.392220 2.133860 1.089285 2.183348 13 H 4.761931 2.134088 3.394554 2.184059 1.088424 14 S 4.535058 4.774098 4.156376 5.032735 5.309566 15 O 3.506863 4.216605 4.499220 5.137017 5.014447 16 O 5.539188 5.947608 4.908109 5.983633 6.452779 17 H 5.103128 4.665898 2.705570 4.047680 4.882125 18 H 3.730969 4.224336 3.453970 4.602247 4.923564 19 H 1.799568 3.452394 4.222353 4.919509 4.601831 11 12 13 14 15 11 H 0.000000 12 H 2.492681 0.000000 13 H 4.305788 2.457768 0.000000 14 S 4.399712 5.850867 6.249299 0.000000 15 O 5.039296 6.060501 5.884372 1.410078 0.000000 16 O 4.891231 6.751146 7.443456 1.410174 2.610900 17 H 2.442031 4.768668 5.940527 3.371287 4.177784 18 H 3.718728 5.561930 6.006555 3.018994 3.305181 19 H 4.927236 6.003442 5.561084 3.498117 2.861041 16 17 18 19 16 O 0.000000 17 H 3.328172 0.000000 18 H 3.160214 1.796346 0.000000 19 H 4.167125 3.726186 2.093664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883192 0.5980010 0.5382779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9490041888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121824054817E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-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 0.000401414 0.000080240 0.000284803 2 6 0.000263792 0.000046657 0.000180796 3 6 0.000156997 0.000066423 0.000156741 4 6 0.000212835 0.000137768 0.000282547 5 1 0.000029414 -0.000009960 0.000012491 6 1 0.000041557 0.000002039 0.000028065 7 6 0.000247592 -0.000050272 0.000098381 8 6 -0.000013506 0.000027665 0.000011373 9 6 -0.000043248 -0.000048426 -0.000081608 10 6 0.000087676 -0.000079398 -0.000015012 11 1 -0.000009626 0.000007777 -0.000001913 12 1 -0.000018633 -0.000001829 -0.000013610 13 1 0.000004382 -0.000012013 -0.000005066 14 16 -0.000823333 0.000054938 -0.000611140 15 8 -0.000749424 0.000114531 -0.000280403 16 8 0.000133911 -0.000376242 -0.000131708 17 1 0.000012034 0.000014432 0.000025406 18 1 0.000027899 0.000014014 0.000030123 19 1 0.000038266 0.000011657 0.000029735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823333 RMS 0.000211305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011185379 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.53590 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372983 1.857737 1.202033 2 6 0 1.118725 0.866546 0.684911 3 6 0 0.741758 -0.567136 0.798928 4 6 0 -0.350344 -0.981894 1.464606 5 1 0 2.628285 2.236590 -0.106673 6 1 0 0.629129 2.903744 1.109877 7 6 0 2.358587 1.181653 -0.044588 8 6 0 1.620523 -1.546808 0.137024 9 6 0 2.737335 -1.177825 -0.519623 10 6 0 3.119318 0.226038 -0.612158 11 1 0 1.326150 -2.593132 0.216681 12 1 0 3.390385 -1.905483 -0.999770 13 1 0 4.034096 0.461527 -1.152911 14 16 0 -2.186866 -0.133741 -0.792349 15 8 0 -1.811648 1.224827 -0.823789 16 8 0 -3.226842 -0.880190 -0.201384 17 1 0 -0.635350 -2.020144 1.553912 18 1 0 -1.012660 -0.323407 2.007593 19 1 0 -0.554517 1.700502 1.734140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343878 0.000000 3 C 2.485659 1.486791 0.000000 4 C 2.942050 2.486527 1.344559 0.000000 5 H 2.634887 2.186869 3.498568 4.658303 0.000000 6 H 1.080848 2.137867 3.486600 4.022858 2.433457 7 C 2.440036 1.472657 2.526642 3.781125 1.090634 8 C 3.779091 2.525125 1.473127 2.442523 3.922891 9 C 4.215317 2.872325 2.468572 3.675502 3.441024 10 C 3.673702 2.468807 2.876297 4.220261 2.130480 11 H 4.657219 3.497375 2.187507 2.638946 5.012617 12 H 5.302309 3.960143 3.470117 4.573753 4.305251 13 H 4.571533 3.470017 3.963245 5.306428 2.494346 14 S 3.807411 3.756302 3.361077 3.030846 5.410573 15 O 3.045841 3.315362 3.516280 3.498825 4.609873 16 O 4.735458 4.766608 4.104681 3.325673 6.633686 17 H 4.022253 3.487825 2.139547 1.080355 5.615037 18 H 2.706718 2.776378 2.144355 1.080326 4.927493 19 H 1.080795 2.143853 2.774371 2.703625 3.715672 6 7 8 9 10 6 H 0.000000 7 C 2.699891 0.000000 8 C 4.662265 2.832352 0.000000 9 C 4.874321 2.436441 1.347072 0.000000 10 C 4.041850 1.346865 2.439394 1.457843 0.000000 11 H 5.612422 3.922141 1.089860 2.129949 3.442404 12 H 5.933280 3.392254 2.133860 1.089267 2.183370 13 H 4.762188 2.134078 3.394507 2.184060 1.088434 14 S 4.557917 4.790674 4.166139 5.041056 5.321419 15 O 3.537686 4.242627 4.514967 5.153494 5.035553 16 O 5.559322 5.955904 4.904676 5.980072 6.454937 17 H 5.103014 4.665872 2.705657 4.047722 4.882082 18 H 3.730397 4.223974 3.453895 4.602099 4.923233 19 H 1.799587 3.452427 4.222157 4.919401 4.601763 11 12 13 14 15 11 H 0.000000 12 H 2.492726 0.000000 13 H 4.305775 2.457754 0.000000 14 S 4.405454 5.855581 6.259770 0.000000 15 O 5.050263 6.073793 5.904547 1.409781 0.000000 16 O 4.882487 6.743614 7.444919 1.409956 2.611753 17 H 2.442127 4.768750 5.940481 3.386836 4.191298 18 H 3.718743 5.561835 6.006218 3.042106 3.324475 19 H 4.926955 6.003303 5.561070 3.523089 2.889576 16 17 18 19 16 O 0.000000 17 H 3.331124 0.000000 18 H 3.176820 1.796416 0.000000 19 H 4.188979 3.725886 2.093055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6795622 0.5948791 0.5361905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6240457338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 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) = -0.122825608154E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369945 0.000072256 0.000258277 2 6 0.000244740 0.000041437 0.000166842 3 6 0.000147877 0.000059065 0.000149631 4 6 0.000203872 0.000125669 0.000269356 5 1 0.000027023 -0.000009518 0.000011108 6 1 0.000038064 0.000001822 0.000024989 7 6 0.000228258 -0.000048826 0.000088299 8 6 -0.000011240 0.000025017 0.000014402 9 6 -0.000040422 -0.000045760 -0.000073325 10 6 0.000079635 -0.000074531 -0.000014641 11 1 -0.000008763 0.000007323 -0.000001270 12 1 -0.000017541 -0.000001470 -0.000012162 13 1 0.000003731 -0.000011220 -0.000004776 14 16 -0.000777219 0.000057761 -0.000579545 15 8 -0.000705898 0.000109541 -0.000247352 16 8 0.000143672 -0.000344928 -0.000129944 17 1 0.000011766 0.000013247 0.000024315 18 1 0.000027000 0.000012496 0.000028881 19 1 0.000035500 0.000010618 0.000026913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777219 RMS 0.000198242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012271937 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.80506 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384979 1.860269 1.210547 2 6 0 1.126770 0.867805 0.690323 3 6 0 0.746546 -0.565097 0.803982 4 6 0 -0.343589 -0.977883 1.473896 5 1 0 2.638864 2.234519 -0.102260 6 1 0 0.643885 2.905670 1.119625 7 6 0 2.365922 1.180347 -0.041592 8 6 0 1.620247 -1.546220 0.137473 9 6 0 2.736065 -1.179461 -0.522057 10 6 0 3.122197 0.223413 -0.612854 11 1 0 1.322836 -2.591773 0.216065 12 1 0 3.385267 -1.908156 -1.005796 13 1 0 4.036404 0.457035 -1.155397 14 16 0 -2.195867 -0.132559 -0.799986 15 8 0 -1.828966 1.228027 -0.829801 16 8 0 -3.224635 -0.889927 -0.203813 17 1 0 -0.630841 -2.015479 1.563450 18 1 0 -1.003202 -0.317899 2.018334 19 1 0 -0.541612 1.704650 1.744699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343827 0.000000 3 C 2.485644 1.486842 0.000000 4 C 2.941984 2.486465 1.344459 0.000000 5 H 2.635056 2.186898 3.498571 4.658200 0.000000 6 H 1.080816 2.137843 3.486603 4.022760 2.433801 7 C 2.440139 1.472711 2.526648 3.781020 1.090622 8 C 3.779093 2.525209 1.473156 2.442475 3.922887 9 C 4.215386 2.872454 2.468605 3.675423 3.441066 10 C 3.673752 2.468854 2.876263 4.220108 2.130462 11 H 4.657172 3.497434 2.187504 2.638893 5.012620 12 H 5.302351 3.960251 3.470152 4.573691 4.305259 13 H 4.571615 3.470070 3.963217 5.306271 2.494327 14 S 3.830714 3.776461 3.378993 3.052220 5.428121 15 O 3.076411 3.343189 3.538051 3.518438 4.637224 16 O 4.753241 4.777428 4.109920 3.335096 6.644779 17 H 4.022170 3.487818 2.139531 1.080342 5.614985 18 H 2.706285 2.776020 2.144149 1.080315 4.927109 19 H 1.080790 2.143716 2.774176 2.703430 3.715838 6 7 8 9 10 6 H 0.000000 7 C 2.700107 0.000000 8 C 4.662321 2.832361 0.000000 9 C 4.874488 2.436503 1.347050 0.000000 10 C 4.042032 1.346855 2.439354 1.457873 0.000000 11 H 5.612422 3.922156 1.089867 2.129946 3.442394 12 H 5.933424 3.392287 2.133860 1.089249 2.183390 13 H 4.762429 2.134070 3.394461 2.184060 1.088442 14 S 4.580386 4.807161 4.176122 5.049476 5.333249 15 O 3.567877 4.268563 4.530909 5.170127 5.056712 16 O 5.578843 5.963780 4.901028 5.976207 6.456711 17 H 5.102903 4.665839 2.705737 4.047756 4.882032 18 H 3.729876 4.223628 3.453823 4.601956 4.922915 19 H 1.799603 3.452461 4.221963 4.919294 4.601698 11 12 13 14 15 11 H 0.000000 12 H 2.492769 0.000000 13 H 4.305763 2.457741 0.000000 14 S 4.411504 5.860389 6.270179 0.000000 15 O 5.061479 6.087270 5.924780 1.409503 0.000000 16 O 4.873610 6.735783 7.445973 1.409749 2.612562 17 H 2.442216 4.768823 5.940424 3.403017 4.205174 18 H 3.718754 5.561739 6.005891 3.065897 3.344196 19 H 4.926677 6.003164 5.561055 3.547861 2.917619 16 17 18 19 16 O 0.000000 17 H 3.334344 0.000000 18 H 3.193731 1.796483 0.000000 19 H 4.210361 3.725611 2.092521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6708533 0.5917911 0.5341149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3026333341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123761950917E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.28D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339735 0.000064937 0.000232918 2 6 0.000226928 0.000036300 0.000153712 3 6 0.000139654 0.000051798 0.000143643 4 6 0.000196874 0.000113986 0.000258597 5 1 0.000024803 -0.000009086 0.000009871 6 1 0.000034724 0.000001670 0.000022081 7 6 0.000210253 -0.000047464 0.000079154 8 6 -0.000008838 0.000022342 0.000017331 9 6 -0.000037850 -0.000043362 -0.000065983 10 6 0.000072106 -0.000069967 -0.000014415 11 1 -0.000007931 0.000006852 -0.000000666 12 1 -0.000016556 -0.000001133 -0.000010882 13 1 0.000003120 -0.000010467 -0.000004521 14 16 -0.000735689 0.000061156 -0.000550656 15 8 -0.000664921 0.000105049 -0.000216544 16 8 0.000152856 -0.000315382 -0.000129178 17 1 0.000011674 0.000012068 0.000023502 18 1 0.000026279 0.000011043 0.000027825 19 1 0.000032778 0.000009657 0.000024209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735689 RMS 0.000186304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013495194 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.07421 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396724 1.862703 1.218720 2 6 0 1.134728 0.868976 0.695648 3 6 0 0.751407 -0.563159 0.809162 4 6 0 -0.336622 -0.974029 1.483476 5 1 0 2.649239 2.232403 -0.098055 6 1 0 0.658240 2.907510 1.128797 7 6 0 2.373127 1.178994 -0.038710 8 6 0 1.620037 -1.545691 0.138058 9 6 0 2.734807 -1.181116 -0.524409 10 6 0 3.124999 0.220767 -0.613585 11 1 0 1.319652 -2.590475 0.215661 12 1 0 3.380178 -1.910820 -1.011701 13 1 0 4.038606 0.452550 -1.157941 14 16 0 -2.204916 -0.131223 -0.807790 15 8 0 -1.846370 1.231365 -0.835415 16 8 0 -3.222096 -0.899628 -0.206344 17 1 0 -0.626040 -2.010983 1.573343 18 1 0 -0.993444 -0.312600 2.029517 19 1 0 -0.528951 1.708687 1.754911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343781 0.000000 3 C 2.485628 1.486885 0.000000 4 C 2.941928 2.486405 1.344367 0.000000 5 H 2.635222 2.186925 3.498567 4.658091 0.000000 6 H 1.080785 2.137821 3.486601 4.022671 2.434135 7 C 2.440237 1.472761 2.526650 3.780912 1.090610 8 C 3.779084 2.525281 1.473183 2.442430 3.922881 9 C 4.215444 2.872571 2.468635 3.675346 3.441106 10 C 3.673796 2.468895 2.876227 4.219955 2.130445 11 H 4.657115 3.497482 2.187500 2.638844 5.012621 12 H 5.302382 3.960347 3.470182 4.573630 4.305266 13 H 4.571691 3.470117 3.963184 5.306113 2.494309 14 S 3.853701 3.796569 3.397197 3.074205 5.445481 15 O 3.106369 3.370819 3.559971 3.538411 4.664362 16 O 4.770444 4.787845 4.114996 3.344695 6.655367 17 H 4.022095 3.487809 2.139516 1.080330 5.614922 18 H 2.705902 2.775688 2.143957 1.080307 4.926737 19 H 1.080785 2.143590 2.773994 2.703262 3.715999 6 7 8 9 10 6 H 0.000000 7 C 2.700310 0.000000 8 C 4.662361 2.832367 0.000000 9 C 4.874636 2.436562 1.347030 0.000000 10 C 4.042200 1.346845 2.439314 1.457902 0.000000 11 H 5.612408 3.922169 1.089875 2.129944 3.442384 12 H 5.933547 3.392317 2.133860 1.089231 2.183409 13 H 4.762654 2.134062 3.394415 2.184059 1.088451 14 S 4.602383 4.823549 4.186360 5.058008 5.345054 15 O 3.597313 4.294373 4.547050 5.186904 5.077896 16 O 5.597670 5.971205 4.897169 5.972027 6.458076 17 H 5.102800 4.665798 2.705809 4.047782 4.881973 18 H 3.729405 4.223295 3.453754 4.601817 4.922605 19 H 1.799616 3.452493 4.221769 4.919184 4.601633 11 12 13 14 15 11 H 0.000000 12 H 2.492813 0.000000 13 H 4.305751 2.457728 0.000000 14 S 4.417912 5.865306 6.280522 0.000000 15 O 5.072960 6.100918 5.945042 1.409242 0.000000 16 O 4.864620 6.727639 7.446591 1.409553 2.613328 17 H 2.442300 4.768885 5.940356 3.419962 4.219495 18 H 3.718763 5.561644 6.005570 3.090448 3.364394 19 H 4.926400 6.003021 5.561040 3.572332 2.945033 16 17 18 19 16 O 0.000000 17 H 3.337949 0.000000 18 H 3.211007 1.796548 0.000000 19 H 4.231177 3.725364 2.092071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621827 0.5887385 0.5320533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9847923014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 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) = -0.124638577175E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 0.000310892 0.000058278 0.000208804 2 6 0.000210317 0.000031293 0.000141353 3 6 0.000132189 0.000044683 0.000138636 4 6 0.000191593 0.000102823 0.000249836 5 1 0.000022750 -0.000008666 0.000008768 6 1 0.000031547 0.000001577 0.000019339 7 6 0.000193564 -0.000046190 0.000070891 8 6 -0.000006391 0.000019680 0.000020073 9 6 -0.000035505 -0.000041245 -0.000059450 10 6 0.000065142 -0.000065718 -0.000014256 11 1 -0.000007136 0.000006372 -0.000000107 12 1 -0.000015665 -0.000000822 -0.000009744 13 1 0.000002564 -0.000009760 -0.000004285 14 16 -0.000698303 0.000064940 -0.000524004 15 8 -0.000626632 0.000100990 -0.000188029 16 8 0.000161495 -0.000287578 -0.000129307 17 1 0.000011735 0.000010909 0.000022921 18 1 0.000025720 0.000009661 0.000026914 19 1 0.000030125 0.000008774 0.000021646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698303 RMS 0.000175440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014859488 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.34336 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408165 1.865032 1.226500 2 6 0 1.142577 0.870049 0.700872 3 6 0 0.756353 -0.561336 0.814483 4 6 0 -0.329404 -0.970358 1.493397 5 1 0 2.659389 2.230241 -0.094055 6 1 0 0.672124 2.909257 1.137329 7 6 0 2.380189 1.177592 -0.035943 8 6 0 1.619905 -1.545230 0.138784 9 6 0 2.733563 -1.182792 -0.526681 10 6 0 3.127716 0.218105 -0.614352 11 1 0 1.316616 -2.589250 0.215477 12 1 0 3.375119 -1.913471 -1.017496 13 1 0 4.040694 0.448079 -1.160541 14 16 0 -2.214016 -0.129714 -0.815764 15 8 0 -1.863839 1.234850 -0.840606 16 8 0 -3.219214 -0.909279 -0.208996 17 1 0 -0.620882 -2.006688 1.583668 18 1 0 -0.983347 -0.307541 2.041193 19 1 0 -0.516600 1.712597 1.764698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343740 0.000000 3 C 2.485610 1.486923 0.000000 4 C 2.941884 2.486347 1.344280 0.000000 5 H 2.635385 2.186950 3.498556 4.657974 0.000000 6 H 1.080755 2.137801 3.486595 4.022593 2.434459 7 C 2.440331 1.472807 2.526646 3.780801 1.090597 8 C 3.779065 2.525343 1.473207 2.442387 3.922873 9 C 4.215489 2.872677 2.468661 3.675270 3.441143 10 C 3.673835 2.468931 2.876189 4.219801 2.130430 11 H 4.657047 3.497520 2.187496 2.638801 5.012619 12 H 5.302398 3.960431 3.470209 4.573569 4.305272 13 H 4.571760 3.470158 3.963148 5.305950 2.494294 14 S 3.876299 3.816599 3.415713 3.096880 5.462631 15 O 3.135611 3.398201 3.582040 3.558792 4.691240 16 O 4.786996 4.797822 4.119916 3.354531 6.665416 17 H 4.022030 3.487797 2.139500 1.080319 5.614847 18 H 2.705569 2.775379 2.143778 1.080301 4.926373 19 H 1.080779 2.143474 2.773822 2.703127 3.716157 6 7 8 9 10 6 H 0.000000 7 C 2.700503 0.000000 8 C 4.662386 2.832370 0.000000 9 C 4.874764 2.436618 1.347012 0.000000 10 C 4.042353 1.346837 2.439274 1.457928 0.000000 11 H 5.612376 3.922180 1.089882 2.129944 3.442374 12 H 5.933647 3.392345 2.133861 1.089214 2.183426 13 H 4.762864 2.134055 3.394370 2.184058 1.088458 14 S 4.623821 4.839823 4.196879 5.066663 5.356831 15 O 3.625875 4.320015 4.563389 5.203810 5.099076 16 O 5.615721 5.978151 4.893103 5.967519 6.459011 17 H 5.102705 4.665747 2.705874 4.047799 4.881903 18 H 3.728987 4.222971 3.453687 4.601680 4.922302 19 H 1.799625 3.452524 4.221574 4.919070 4.601568 11 12 13 14 15 11 H 0.000000 12 H 2.492856 0.000000 13 H 4.305740 2.457716 0.000000 14 S 4.424719 5.870342 6.290796 0.000000 15 O 5.084718 6.114728 5.965306 1.408999 0.000000 16 O 4.855537 6.719174 7.446753 1.409366 2.614051 17 H 2.442380 4.768937 5.940274 3.437787 4.234338 18 H 3.718772 5.561548 6.005252 3.115826 3.385114 19 H 4.926120 6.002870 5.561022 3.596404 2.971684 16 17 18 19 16 O 0.000000 17 H 3.342048 0.000000 18 H 3.228705 1.796611 0.000000 19 H 4.251333 3.725148 2.091712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6535443 0.5857229 0.5300077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6706042668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 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) = -0.125460829237E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.31D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 0.000283520 0.000052254 0.000185988 2 6 0.000194880 0.000026451 0.000129790 3 6 0.000125347 0.000037785 0.000134447 4 6 0.000187775 0.000092274 0.000242621 5 1 0.000020857 -0.000008255 0.000007786 6 1 0.000028546 0.000001525 0.000016773 7 6 0.000178142 -0.000044984 0.000063430 8 6 -0.000003973 0.000017061 0.000022606 9 6 -0.000033352 -0.000039387 -0.000053614 10 6 0.000058787 -0.000061820 -0.000014095 11 1 -0.000006393 0.000005894 0.000000398 12 1 -0.000014859 -0.000000540 -0.000008734 13 1 0.000002066 -0.000009102 -0.000004065 14 16 -0.000664525 0.000068931 -0.000499120 15 8 -0.000591156 0.000097309 -0.000161857 16 8 0.000169564 -0.000261509 -0.000130237 17 1 0.000011910 0.000009787 0.000022515 18 1 0.000025303 0.000008357 0.000026123 19 1 0.000027562 0.000007969 0.000019244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664525 RMS 0.000165586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016361223 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.61250 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419254 1.867248 1.233840 2 6 0 1.150298 0.871016 0.705981 3 6 0 0.761388 -0.559645 0.819956 4 6 0 -0.321900 -0.966896 1.503699 5 1 0 2.669296 2.228036 -0.090259 6 1 0 0.685469 2.910911 1.145159 7 6 0 2.387092 1.176139 -0.033294 8 6 0 1.619859 -1.544849 0.139658 9 6 0 2.732334 -1.184491 -0.528877 10 6 0 3.130342 0.215427 -0.615154 11 1 0 1.313745 -2.588112 0.215518 12 1 0 3.370094 -1.916108 -1.023189 13 1 0 4.042666 0.443629 -1.163190 14 16 0 -2.223166 -0.128016 -0.823905 15 8 0 -1.881354 1.238491 -0.845356 16 8 0 -3.215979 -0.918867 -0.211789 17 1 0 -0.615310 -2.002624 1.594489 18 1 0 -0.972879 -0.302748 2.053401 19 1 0 -0.504621 1.716370 1.773991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343703 0.000000 3 C 2.485592 1.486955 0.000000 4 C 2.941854 2.486291 1.344199 0.000000 5 H 2.635544 2.186974 3.498538 4.657848 0.000000 6 H 1.080726 2.137782 3.486586 4.022528 2.434778 7 C 2.440419 1.472850 2.526637 3.780685 1.090584 8 C 3.779034 2.525394 1.473229 2.442349 3.922862 9 C 4.215521 2.872772 2.468685 3.675195 3.441177 10 C 3.673866 2.468961 2.876146 4.219645 2.130417 11 H 4.656965 3.497547 2.187492 2.638766 5.012614 12 H 5.302398 3.960503 3.470233 4.573509 4.305277 13 H 4.571822 3.470195 3.963106 5.305781 2.494280 14 S 3.898432 3.836519 3.434552 3.120300 5.479544 15 O 3.164046 3.425288 3.604253 3.579621 4.717816 16 O 4.802832 4.807324 4.124680 3.364655 6.674896 17 H 4.021977 3.487783 2.139483 1.080308 5.614757 18 H 2.705291 2.775094 2.143610 1.080295 4.926011 19 H 1.080774 2.143367 2.773663 2.703028 3.716312 6 7 8 9 10 6 H 0.000000 7 C 2.700686 0.000000 8 C 4.662394 2.832372 0.000000 9 C 4.874871 2.436671 1.346995 0.000000 10 C 4.042492 1.346829 2.439236 1.457952 0.000000 11 H 5.612327 3.922188 1.089889 2.129946 3.442364 12 H 5.933722 3.392370 2.133862 1.089196 2.183441 13 H 4.763058 2.134048 3.394326 2.184055 1.088464 14 S 4.644615 4.855962 4.207697 5.075447 5.368573 15 O 3.653453 4.345453 4.579926 5.220834 5.120229 16 O 5.632922 5.984590 4.888834 5.962678 6.459498 17 H 5.102622 4.665686 2.705932 4.047807 4.881821 18 H 3.728623 4.222654 3.453624 4.601546 4.922003 19 H 1.799631 3.452554 4.221375 4.918950 4.601499 11 12 13 14 15 11 H 0.000000 12 H 2.492901 0.000000 13 H 4.305729 2.457705 0.000000 14 S 4.431954 5.875504 6.300995 0.000000 15 O 5.096764 6.128688 5.985552 1.408771 0.000000 16 O 4.846377 6.710381 7.446442 1.409188 2.614733 17 H 2.442459 4.768979 5.940175 3.456586 4.249769 18 H 3.718783 5.561452 6.004933 3.142075 3.406396 19 H 4.925835 6.002710 5.561000 3.619975 2.997455 16 17 18 19 16 O 0.000000 17 H 3.346737 0.000000 18 H 3.246873 1.796673 0.000000 19 H 4.270745 3.724969 2.091452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6449366 0.5827469 0.5279806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3602064673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 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) = -0.126233825488E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257724 0.000046829 0.000164564 2 6 0.000180550 0.000021836 0.000118992 3 6 0.000118994 0.000031170 0.000130934 4 6 0.000185111 0.000082442 0.000236526 5 1 0.000019123 -0.000007854 0.000006916 6 1 0.000025726 0.000001502 0.000014379 7 6 0.000163968 -0.000043842 0.000056741 8 6 -0.000001657 0.000014522 0.000024908 9 6 -0.000031386 -0.000037774 -0.000048389 10 6 0.000053037 -0.000058283 -0.000013914 11 1 -0.000005701 0.000005422 0.000000851 12 1 -0.000014124 -0.000000290 -0.000007835 13 1 0.000001632 -0.000008496 -0.000003852 14 16 -0.000633848 0.000073028 -0.000475526 15 8 -0.000558545 0.000093821 -0.000138055 16 8 0.000177095 -0.000237120 -0.000131867 17 1 0.000012179 0.000008719 0.000022231 18 1 0.000025008 0.000007131 0.000025387 19 1 0.000025114 0.000007237 0.000017008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633848 RMS 0.000156667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018005336 at pt 191 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.88164 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429944 1.869344 1.240697 2 6 0 1.157870 0.871873 0.710960 3 6 0 0.766518 -0.558098 0.825584 4 6 0 -0.314086 -0.963663 1.514409 5 1 0 2.678942 2.225790 -0.086664 6 1 0 0.698216 2.912470 1.152236 7 6 0 2.393825 1.174634 -0.030763 8 6 0 1.619907 -1.544555 0.140680 9 6 0 2.731123 -1.186215 -0.530994 10 6 0 3.132874 0.212736 -0.615988 11 1 0 1.311051 -2.587071 0.215786 12 1 0 3.365107 -1.918730 -1.028783 13 1 0 4.044521 0.439207 -1.165876 14 16 0 -2.232359 -0.126114 -0.832199 15 8 0 -1.898900 1.242293 -0.849655 16 8 0 -3.212384 -0.928381 -0.214740 17 1 0 -0.609281 -1.998816 1.605850 18 1 0 -0.962017 -0.298244 2.066163 19 1 0 -0.493071 1.719994 1.782727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343669 0.000000 3 C 2.485574 1.486981 0.000000 4 C 2.941841 2.486238 1.344124 0.000000 5 H 2.635703 2.186996 3.498513 4.657710 0.000000 6 H 1.080697 2.137765 3.486575 4.022478 2.435093 7 C 2.440504 1.472889 2.526622 3.780563 1.090570 8 C 3.778989 2.525435 1.473250 2.442314 3.922848 9 C 4.215537 2.872855 2.468706 3.675120 3.441210 10 C 3.673889 2.468986 2.876101 4.219483 2.130405 11 H 4.656869 3.497564 2.187487 2.638739 5.012607 12 H 5.302379 3.960563 3.470253 4.573449 4.305282 13 H 4.571876 3.470226 3.963059 5.305604 2.494270 14 S 3.920027 3.856290 3.453711 3.144491 5.496194 15 O 3.191595 3.452039 3.626608 3.600926 4.744055 16 O 4.817896 4.816322 4.129291 3.375104 6.683780 17 H 4.021939 3.487766 2.139464 1.080298 5.614651 18 H 2.705067 2.774828 2.143454 1.080291 4.925646 19 H 1.080767 2.143269 2.773516 2.702969 3.716466 6 7 8 9 10 6 H 0.000000 7 C 2.700861 0.000000 8 C 4.662385 2.832372 0.000000 9 C 4.874955 2.436721 1.346980 0.000000 10 C 4.042615 1.346822 2.439198 1.457975 0.000000 11 H 5.612259 3.922195 1.089896 2.129950 3.442355 12 H 5.933771 3.392394 2.133863 1.089177 2.183455 13 H 4.763237 2.134041 3.394283 2.184052 1.088470 14 S 4.664681 4.871943 4.218818 5.084358 5.380269 15 O 3.679956 4.370658 4.596661 5.237968 5.141336 16 O 5.649208 5.990501 4.884366 5.957497 6.459523 17 H 5.102553 4.665612 2.705985 4.047804 4.881726 18 H 3.728313 4.222339 3.453565 4.601413 4.921703 19 H 1.799634 3.452583 4.221170 4.918819 4.601428 11 12 13 14 15 11 H 0.000000 12 H 2.492946 0.000000 13 H 4.305718 2.457695 0.000000 14 S 4.439632 5.880794 6.311114 0.000000 15 O 5.109107 6.142794 6.005764 1.408558 0.000000 16 O 4.837154 6.701256 7.445645 1.409019 2.615374 17 H 2.442538 4.769010 5.940058 3.476417 4.265842 18 H 3.718798 5.561355 6.004609 3.169211 3.428264 19 H 4.925542 6.002536 5.560973 3.642949 3.022249 16 17 18 19 16 O 0.000000 17 H 3.352092 0.000000 18 H 3.265538 1.796735 0.000000 19 H 4.289339 3.724828 2.091299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6363627 0.5798134 0.5259744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0537943187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126962350552E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233596 0.000041949 0.000144576 2 6 0.000167260 0.000017500 0.000108962 3 6 0.000113001 0.000024920 0.000127936 4 6 0.000183276 0.000073406 0.000231091 5 1 0.000017540 -0.000007466 0.000006146 6 1 0.000023095 0.000001487 0.000012164 7 6 0.000150986 -0.000042750 0.000050757 8 6 0.000000511 0.000012091 0.000026958 9 6 -0.000029590 -0.000036387 -0.000043676 10 6 0.000047879 -0.000055112 -0.000013680 11 1 -0.000005068 0.000004965 0.000001252 12 1 -0.000013453 -0.000000075 -0.000007028 13 1 0.000001258 -0.000007944 -0.000003650 14 16 -0.000605655 0.000077062 -0.000452769 15 8 -0.000528773 0.000090447 -0.000116606 16 8 0.000184036 -0.000214382 -0.000134066 17 1 0.000012503 0.000007726 0.000022012 18 1 0.000024802 0.000005992 0.000024676 19 1 0.000022796 0.000006573 0.000014944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605655 RMS 0.000148581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019774778 at pt 191 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.15078 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440200 1.871317 1.247040 2 6 0 1.165277 0.872615 0.715795 3 6 0 0.771742 -0.556704 0.831367 4 6 0 -0.305951 -0.960671 1.525533 5 1 0 2.688315 2.223503 -0.083268 6 1 0 0.710319 2.913933 1.158525 7 6 0 2.400378 1.173079 -0.028351 8 6 0 1.620053 -1.544355 0.141851 9 6 0 2.729934 -1.187966 -0.533032 10 6 0 3.135311 0.210032 -0.616848 11 1 0 1.308540 -2.586136 0.216279 12 1 0 3.360164 -1.921336 -1.034277 13 1 0 4.046262 0.434815 -1.168589 14 16 0 -2.241584 -0.124002 -0.840622 15 8 0 -1.916468 1.246259 -0.853500 16 8 0 -3.208422 -0.937811 -0.217867 17 1 0 -0.602768 -1.995280 1.617774 18 1 0 -0.950751 -0.294042 2.079482 19 1 0 -0.481995 1.723463 1.790860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343638 0.000000 3 C 2.485556 1.487003 0.000000 4 C 2.941846 2.486187 1.344053 0.000000 5 H 2.635863 2.187017 3.498479 4.657557 0.000000 6 H 1.080669 2.137750 3.486563 4.022444 2.435408 7 C 2.440585 1.472925 2.526602 3.780432 1.090557 8 C 3.778930 2.525466 1.473268 2.442285 3.922833 9 C 4.215537 2.872928 2.468723 3.675044 3.441241 10 C 3.673904 2.469005 2.876050 4.219316 2.130394 11 H 4.656756 3.497571 2.187483 2.638724 5.012598 12 H 5.302340 3.960611 3.470270 4.573390 4.305286 13 H 4.571923 3.470251 3.963006 5.305416 2.494262 14 S 3.941014 3.875872 3.473170 3.169445 5.512555 15 O 3.218206 3.478427 3.649099 3.622720 4.769936 16 O 4.832142 4.824791 4.133744 3.385898 6.692049 17 H 4.021915 3.487746 2.139443 1.080289 5.614526 18 H 2.704901 2.774582 2.143307 1.080288 4.925274 19 H 1.080761 2.143178 2.773381 2.702955 3.716619 6 7 8 9 10 6 H 0.000000 7 C 2.701027 0.000000 8 C 4.662357 2.832371 0.000000 9 C 4.875016 2.436769 1.346966 0.000000 10 C 4.042724 1.346816 2.439161 1.457996 0.000000 11 H 5.612170 3.922200 1.089902 2.129955 3.442346 12 H 5.933792 3.392415 2.133864 1.089159 2.183468 13 H 4.763402 2.134036 3.394239 2.184049 1.088475 14 S 4.683947 4.887741 4.230236 5.093390 5.391906 15 O 3.705319 4.395611 4.613592 5.255207 5.162387 16 O 5.664531 5.995866 4.879699 5.951972 6.459077 17 H 5.102497 4.665524 2.706032 4.047792 4.881615 18 H 3.728058 4.222022 3.453510 4.601280 4.921401 19 H 1.799632 3.452611 4.220956 4.918676 4.601351 11 12 13 14 15 11 H 0.000000 12 H 2.492992 0.000000 13 H 4.305709 2.457686 0.000000 14 S 4.447755 5.886212 6.321142 0.000000 15 O 5.121753 6.157043 6.025933 1.408361 0.000000 16 O 4.827878 6.691798 7.444354 1.408859 2.615976 17 H 2.442620 4.769032 5.939921 3.497301 4.282590 18 H 3.718819 5.561256 6.004277 3.197213 3.450728 19 H 4.925237 6.002344 5.560940 3.665239 3.045994 16 17 18 19 16 O 0.000000 17 H 3.358162 0.000000 18 H 3.284712 1.796797 0.000000 19 H 4.307060 3.724728 2.091258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6278307 0.5769256 0.5239914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7516048567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000057 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127650727489E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211200 0.000037561 0.000126043 2 6 0.000154935 0.000013499 0.000099681 3 6 0.000107238 0.000019107 0.000125267 4 6 0.000181914 0.000065230 0.000225881 5 1 0.000016100 -0.000007095 0.000005465 6 1 0.000020661 0.000001459 0.000010134 7 6 0.000139116 -0.000041704 0.000045407 8 6 0.000002477 0.000009792 0.000028757 9 6 -0.000027949 -0.000035208 -0.000039385 10 6 0.000043290 -0.000052286 -0.000013377 11 1 -0.000004492 0.000004527 0.000001602 12 1 -0.000012834 0.000000105 -0.000006301 13 1 0.000000946 -0.000007446 -0.000003450 14 16 -0.000579291 0.000080878 -0.000430389 15 8 -0.000501755 0.000087079 -0.000097436 16 8 0.000190328 -0.000193244 -0.000136700 17 1 0.000012846 0.000006827 0.000021806 18 1 0.000024646 0.000004946 0.000023947 19 1 0.000020623 0.000005973 0.000013049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579291 RMS 0.000141207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021653171 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.41992 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449996 1.873167 1.252844 2 6 0 1.172505 0.873241 0.720476 3 6 0 0.777054 -0.555466 0.837295 4 6 0 -0.297495 -0.957926 1.537061 5 1 0 2.697409 2.221177 -0.080066 6 1 0 0.721746 2.915302 1.164004 7 6 0 2.406747 1.171472 -0.026057 8 6 0 1.620295 -1.544255 0.143169 9 6 0 2.728767 -1.189747 -0.534989 10 6 0 3.137653 0.207313 -0.617727 11 1 0 1.306213 -2.585313 0.216995 12 1 0 3.355268 -1.923930 -1.039666 13 1 0 4.047894 0.430453 -1.171313 14 16 0 -2.250822 -0.121674 -0.849145 15 8 0 -1.934059 1.250391 -0.856898 16 8 0 -3.204091 -0.947148 -0.221190 17 1 0 -0.595763 -1.992023 1.630259 18 1 0 -0.939087 -0.290144 2.093338 19 1 0 -0.471425 1.726775 1.798355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343610 0.000000 3 C 2.485539 1.487021 0.000000 4 C 2.941871 2.486139 1.343988 0.000000 5 H 2.636026 2.187037 3.498437 4.657387 0.000000 6 H 1.080642 2.137736 3.486550 4.022427 2.435727 7 C 2.440664 1.472958 2.526576 3.780290 1.090543 8 C 3.778856 2.525487 1.473285 2.442260 3.922816 9 C 4.215518 2.872989 2.468736 3.674968 3.441271 10 C 3.673909 2.469019 2.875995 4.219139 2.130386 11 H 4.656623 3.497566 2.187478 2.638720 5.012587 12 H 5.302279 3.960647 3.470283 4.573332 4.305291 13 H 4.571962 3.470272 3.962945 5.305214 2.494258 14 S 3.961334 3.895219 3.492891 3.195118 5.528601 15 O 3.243852 3.504438 3.671722 3.645002 4.795455 16 O 4.845545 4.832716 4.138034 3.397037 6.699695 17 H 4.021908 3.487724 2.139419 1.080281 5.614379 18 H 2.704791 2.774354 2.143171 1.080285 4.924889 19 H 1.080754 2.143094 2.773258 2.702988 3.716775 6 7 8 9 10 6 H 0.000000 7 C 2.701188 0.000000 8 C 4.662311 2.832369 0.000000 9 C 4.875053 2.436814 1.346953 0.000000 10 C 4.042818 1.346811 2.439124 1.458016 0.000000 11 H 5.612058 3.922204 1.089908 2.129963 3.442338 12 H 5.933782 3.392434 2.133866 1.089141 2.183480 13 H 4.763554 2.134030 3.394197 2.184046 1.088479 14 S 4.702356 4.903330 4.241930 5.102527 5.403466 15 O 3.729513 4.420307 4.630724 5.272556 5.183384 16 O 5.678863 6.000677 4.874833 5.946102 6.458153 17 H 5.102457 4.665420 2.706076 4.047770 4.881487 18 H 3.727857 4.221701 3.453460 4.601145 4.921092 19 H 1.799627 3.452639 4.220731 4.918518 4.601268 11 12 13 14 15 11 H 0.000000 12 H 2.493040 0.000000 13 H 4.305701 2.457678 0.000000 14 S 4.456307 5.891746 6.331071 0.000000 15 O 5.134709 6.171442 6.046066 1.408177 0.000000 16 O 4.818551 6.682006 7.442567 1.408708 2.616541 17 H 2.442708 4.769044 5.939760 3.519214 4.300027 18 H 3.718849 5.561156 6.003931 3.226025 3.473775 19 H 4.924916 6.002132 5.560902 3.686770 3.068649 16 17 18 19 16 O 0.000000 17 H 3.364967 0.000000 18 H 3.304381 1.796860 0.000000 19 H 4.323874 3.724671 2.091336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193528 0.5740869 0.5220337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4538957084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128302697807E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190568 0.000033608 0.000108967 2 6 0.000143474 0.000009882 0.000091109 3 6 0.000101607 0.000013808 0.000122739 4 6 0.000180640 0.000057956 0.000220480 5 1 0.000014792 -0.000006742 0.000004862 6 1 0.000018425 0.000001404 0.000008282 7 6 0.000128290 -0.000040695 0.000040624 8 6 0.000004202 0.000007647 0.000030289 9 6 -0.000026438 -0.000034215 -0.000035429 10 6 0.000039226 -0.000049791 -0.000012992 11 1 -0.000003975 0.000004115 0.000001906 12 1 -0.000012256 0.000000250 -0.000005634 13 1 0.000000690 -0.000007000 -0.000003253 14 16 -0.000554094 0.000084345 -0.000407930 15 8 -0.000477351 0.000083578 -0.000080412 16 8 0.000195924 -0.000173617 -0.000139653 17 1 0.000013173 0.000006036 0.000021567 18 1 0.000024498 0.000003999 0.000023163 19 1 0.000018605 0.000005433 0.000011315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554094 RMS 0.000134409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023628419 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.68906 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459318 1.874895 1.258100 2 6 0 1.179545 0.873754 0.724991 3 6 0 0.782446 -0.554384 0.843355 4 6 0 -0.288733 -0.955422 1.548963 5 1 0 2.706227 2.218813 -0.077054 6 1 0 0.732487 2.916582 1.168668 7 6 0 2.412930 1.169813 -0.023880 8 6 0 1.620631 -1.544255 0.144630 9 6 0 2.727624 -1.191564 -0.536859 10 6 0 3.139904 0.204577 -0.618620 11 1 0 1.304066 -2.584605 0.217927 12 1 0 3.350425 -1.926518 -1.044942 13 1 0 4.049427 0.426115 -1.174034 14 16 0 -2.260051 -0.119132 -0.857729 15 8 0 -1.951683 1.254690 -0.859861 16 8 0 -3.199389 -0.956392 -0.224726 17 1 0 -0.588278 -1.989041 1.643279 18 1 0 -0.927044 -0.286543 2.107687 19 1 0 -0.461381 1.729932 1.805194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343583 0.000000 3 C 2.485523 1.487036 0.000000 4 C 2.941917 2.486092 1.343926 0.000000 5 H 2.636193 2.187057 3.498386 4.657197 0.000000 6 H 1.080616 2.137723 3.486536 4.022428 2.436053 7 C 2.440740 1.472989 2.526545 3.780137 1.090529 8 C 3.778764 2.525499 1.473301 2.442242 3.922798 9 C 4.215479 2.873038 2.468746 3.674891 3.441300 10 C 3.673906 2.469027 2.875935 4.218953 2.130379 11 H 4.656469 3.497552 2.187475 2.638732 5.012574 12 H 5.302193 3.960670 3.470293 4.573275 4.305296 13 H 4.571993 3.470288 3.962878 5.304997 2.494257 14 S 3.980935 3.914288 3.512823 3.221435 5.544309 15 O 3.268537 3.530079 3.694476 3.667755 4.820627 16 O 4.858096 4.840089 4.142152 3.408503 6.706716 17 H 4.021918 3.487699 2.139393 1.080274 5.614209 18 H 2.704739 2.774140 2.143043 1.080284 4.924486 19 H 1.080747 2.143016 2.773146 2.703070 3.716935 6 7 8 9 10 6 H 0.000000 7 C 2.701345 0.000000 8 C 4.662245 2.832366 0.000000 9 C 4.875065 2.436858 1.346942 0.000000 10 C 4.042899 1.346806 2.439089 1.458036 0.000000 11 H 5.611923 3.922206 1.089914 2.129973 3.442332 12 H 5.933742 3.392452 2.133868 1.089122 2.183492 13 H 4.763693 2.134026 3.394154 2.184042 1.088483 14 S 4.719866 4.918682 4.253868 5.111748 5.414931 15 O 3.752543 4.444762 4.648066 5.290028 5.204344 16 O 5.692199 6.004932 4.869764 5.939884 6.456752 17 H 5.102432 4.665300 2.706115 4.047737 4.881341 18 H 3.727708 4.221371 3.453416 4.601009 4.920774 19 H 1.799618 3.452667 4.220492 4.918344 4.601178 11 12 13 14 15 11 H 0.000000 12 H 2.493091 0.000000 13 H 4.305694 2.457672 0.000000 14 S 4.465258 5.897384 6.340888 0.000000 15 O 5.147982 6.186007 6.066182 1.408007 0.000000 16 O 4.809172 6.671879 7.440285 1.408564 2.617069 17 H 2.442804 4.769048 5.939574 3.542093 4.318144 18 H 3.718889 5.561055 6.003569 3.255553 3.497373 19 H 4.924576 6.001897 5.560857 3.707480 3.090205 16 17 18 19 16 O 0.000000 17 H 3.372493 0.000000 18 H 3.324515 1.796924 0.000000 19 H 4.339769 3.724658 2.091534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6109453 0.5713004 0.5201025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1609241682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 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) = -0.128921335025E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 0.000171692 0.000030049 0.000093323 2 6 0.000132787 0.000006692 0.000083176 3 6 0.000096014 0.000009084 0.000120159 4 6 0.000179074 0.000051601 0.000214522 5 1 0.000013604 -0.000006411 0.000004323 6 1 0.000016388 0.000001312 0.000006613 7 6 0.000118413 -0.000039708 0.000036329 8 6 0.000005663 0.000005670 0.000031538 9 6 -0.000025037 -0.000033379 -0.000031719 10 6 0.000035655 -0.000047609 -0.000012501 11 1 -0.000003516 0.000003732 0.000002165 12 1 -0.000011708 0.000000356 -0.000005014 13 1 0.000000485 -0.000006606 -0.000003053 14 16 -0.000529433 0.000087318 -0.000384990 15 8 -0.000455357 0.000079841 -0.000065349 16 8 0.000200765 -0.000155407 -0.000142805 17 1 0.000013445 0.000005363 0.000021248 18 1 0.000024315 0.000003157 0.000022298 19 1 0.000016749 0.000004946 0.000009737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529433 RMS 0.000128045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025690526 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.95819 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468169 1.876509 1.262806 2 6 0 1.186395 0.874157 0.729334 3 6 0 0.787906 -0.553453 0.849527 4 6 0 -0.279691 -0.953144 1.561193 5 1 0 2.714777 2.216409 -0.074226 6 1 0 0.742551 2.917778 1.172531 7 6 0 2.418932 1.168101 -0.021818 8 6 0 1.621054 -1.544358 0.146228 9 6 0 2.726507 -1.193420 -0.538638 10 6 0 3.142072 0.201818 -0.619516 11 1 0 1.302088 -2.584012 0.219071 12 1 0 3.345638 -1.929109 -1.050090 13 1 0 4.050874 0.421791 -1.176737 14 16 0 -2.269245 -0.116381 -0.866331 15 8 0 -1.969366 1.259155 -0.862403 16 8 0 -3.194314 -0.965547 -0.228495 17 1 0 -0.580344 -1.986318 1.656785 18 1 0 -0.914656 -0.283217 2.122465 19 1 0 -0.451864 1.732943 1.811373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343559 0.000000 3 C 2.485507 1.487047 0.000000 4 C 2.941983 2.486047 1.343870 0.000000 5 H 2.636368 2.187076 3.498326 4.656984 0.000000 6 H 1.080591 2.137711 3.486521 4.022446 2.436390 7 C 2.440816 1.473017 2.526507 3.779970 1.090514 8 C 3.778653 2.525501 1.473315 2.442231 3.922779 9 C 4.215418 2.873077 2.468751 3.674812 3.441329 10 C 3.673892 2.469030 2.875869 4.218755 2.130375 11 H 4.656292 3.497526 2.187471 2.638759 5.012560 12 H 5.302080 3.960680 3.470299 4.573218 4.305301 13 H 4.572018 3.470299 3.962802 5.304762 2.494261 14 S 3.999784 3.933035 3.532898 3.248287 5.559659 15 O 3.292296 3.555373 3.717364 3.690946 4.845488 16 O 4.869809 4.846913 4.146086 3.420258 6.713122 17 H 4.021944 3.487671 2.139364 1.080268 5.614013 18 H 2.704743 2.773941 2.142923 1.080282 4.924060 19 H 1.080739 2.142945 2.773046 2.703201 3.717101 6 7 8 9 10 6 H 0.000000 7 C 2.701499 0.000000 8 C 4.662158 2.832363 0.000000 9 C 4.875051 2.436900 1.346931 0.000000 10 C 4.042966 1.346802 2.439055 1.458055 0.000000 11 H 5.611761 3.922209 1.089920 2.129985 3.442328 12 H 5.933669 3.392468 2.133870 1.089104 2.183503 13 H 4.763823 2.134021 3.394113 2.184038 1.088486 14 S 4.736453 4.933772 4.266008 5.121028 5.426280 15 O 3.774450 4.469008 4.665634 5.307651 5.225299 16 O 5.704559 6.008636 4.864485 5.933316 6.454876 17 H 5.102422 4.665161 2.706153 4.047694 4.881175 18 H 3.727611 4.221029 3.453378 4.600870 4.920444 19 H 1.799606 3.452696 4.220237 4.918149 4.601081 11 12 13 14 15 11 H 0.000000 12 H 2.493144 0.000000 13 H 4.305688 2.457667 0.000000 14 S 4.474564 5.903106 6.350581 0.000000 15 O 5.161582 6.200768 6.086318 1.407850 0.000000 16 O 4.799727 6.661415 7.437514 1.408429 2.617563 17 H 2.442910 4.769045 5.939361 3.565833 4.336910 18 H 3.718941 5.560952 6.003187 3.285673 3.521472 19 H 4.924213 6.001635 5.560806 3.727328 3.110685 16 17 18 19 16 O 0.000000 17 H 3.380695 0.000000 18 H 3.345060 1.796991 0.000000 19 H 4.354761 3.724689 2.091855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6026270 0.5685692 0.5181986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8729302590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000450 0.000024 0.000377 Rot= 1.000000 0.000037 -0.000058 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) = -0.129509013956E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154533 0.000026845 0.000079057 2 6 0.000122786 0.000003954 0.000075819 3 6 0.000090398 0.000004984 0.000117329 4 6 0.000176868 0.000046155 0.000207724 5 1 0.000012526 -0.000006102 0.000003838 6 1 0.000014548 0.000001180 0.000005122 7 6 0.000109393 -0.000038736 0.000032451 8 6 0.000006831 0.000003873 0.000032505 9 6 -0.000023711 -0.000032675 -0.000028188 10 6 0.000032532 -0.000045710 -0.000011896 11 1 -0.000003111 0.000003380 0.000002384 12 1 -0.000011176 0.000000425 -0.000004426 13 1 0.000000326 -0.000006262 -0.000002847 14 16 -0.000504762 0.000089695 -0.000361234 15 8 -0.000435543 0.000075722 -0.000052023 16 8 0.000204825 -0.000138475 -0.000146061 17 1 0.000013628 0.000004811 0.000020818 18 1 0.000024055 0.000002425 0.000021329 19 1 0.000015057 0.000004511 0.000008301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504762 RMS 0.000121983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.027846560 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.22733 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476560 1.878016 1.266972 2 6 0 1.193056 0.874458 0.733499 3 6 0 0.793417 -0.552662 0.855785 4 6 0 -0.270409 -0.951071 1.573692 5 1 0 2.723075 2.213962 -0.071579 6 1 0 0.751964 2.918896 1.175617 7 6 0 2.424765 1.166334 -0.019868 8 6 0 1.621555 -1.544561 0.147959 9 6 0 2.725416 -1.195323 -0.540316 10 6 0 3.144165 0.199028 -0.620408 11 1 0 1.300263 -2.583532 0.220419 12 1 0 3.340913 -1.931717 -1.055093 13 1 0 4.052249 0.417466 -1.179404 14 16 0 -2.278373 -0.113429 -0.874904 15 8 0 -1.987147 1.263784 -0.864540 16 8 0 -3.188863 -0.974626 -0.232518 17 1 0 -0.572009 -1.983831 1.670714 18 1 0 -0.901971 -0.280137 2.137593 19 1 0 -0.442863 1.735821 1.816900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343536 0.000000 3 C 2.485491 1.487056 0.000000 4 C 2.942070 2.486003 1.343817 0.000000 5 H 2.636552 2.187094 3.498256 4.656748 0.000000 6 H 1.080567 2.137700 3.486506 4.022481 2.436742 7 C 2.440891 1.473044 2.526462 3.779788 1.090499 8 C 3.778523 2.525494 1.473328 2.442227 3.922760 9 C 4.215336 2.873104 2.468752 3.674732 3.441358 10 C 3.673870 2.469027 2.875796 4.218544 2.130374 11 H 4.656090 3.497490 2.187469 2.638804 5.012545 12 H 5.301940 3.960677 3.470301 4.573163 4.305308 13 H 4.572036 3.470306 3.962718 5.304508 2.494269 14 S 4.017853 3.951417 3.553041 3.275543 5.574636 15 O 3.315189 3.580362 3.740391 3.714532 4.870094 16 O 4.880714 4.853197 4.149821 3.432248 6.718930 17 H 4.021985 3.487641 2.139332 1.080263 5.613790 18 H 2.704802 2.773753 2.142811 1.080281 4.923610 19 H 1.080731 2.142881 2.772955 2.703383 3.717276 6 7 8 9 10 6 H 0.000000 7 C 2.701651 0.000000 8 C 4.662051 2.832360 0.000000 9 C 4.875012 2.436941 1.346922 0.000000 10 C 4.043021 1.346799 2.439023 1.458074 0.000000 11 H 5.611573 3.922211 1.089926 2.130001 3.442325 12 H 5.933563 3.392482 2.133873 1.089085 2.183514 13 H 4.763943 2.134018 3.394071 2.184035 1.088489 14 S 4.752113 4.948574 4.278297 5.130336 5.437491 15 O 3.795308 4.493098 4.683448 5.325465 5.246300 16 O 5.715985 6.011801 4.858983 5.926394 6.452532 17 H 5.102427 4.665004 2.706190 4.047642 4.880989 18 H 3.727561 4.220674 3.453345 4.600728 4.920100 19 H 1.799590 3.452727 4.219964 4.917933 4.600975 11 12 13 14 15 11 H 0.000000 12 H 2.493200 0.000000 13 H 4.305685 2.457664 0.000000 14 S 4.484169 5.908892 6.360137 0.000000 15 O 5.175524 6.215767 6.106529 1.407707 0.000000 16 O 4.790197 6.650611 7.434260 1.408301 2.618025 17 H 2.443030 4.769035 5.939121 3.590299 4.356275 18 H 3.719007 5.560847 6.002784 3.316234 3.545998 19 H 4.923825 6.001345 5.560749 3.746282 3.130136 16 17 18 19 16 O 0.000000 17 H 3.389501 0.000000 18 H 3.365950 1.797060 0.000000 19 H 4.368885 3.724763 2.092298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5944193 0.5658959 0.5163221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5901297260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130067445808E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.45D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 0.000139019 0.000023977 0.000066107 2 6 0.000113392 0.000001677 0.000068950 3 6 0.000084719 0.000001541 0.000114089 4 6 0.000173726 0.000041587 0.000199886 5 1 0.000011544 -0.000005817 0.000003398 6 1 0.000012898 0.000001011 0.000003801 7 6 0.000101143 -0.000037771 0.000028918 8 6 0.000007697 0.000002261 0.000033181 9 6 -0.000022432 -0.000032081 -0.000024772 10 6 0.000029816 -0.000044066 -0.000011166 11 1 -0.000002759 0.000003063 0.000002563 12 1 -0.000010651 0.000000457 -0.000003859 13 1 0.000000209 -0.000005964 -0.000002633 14 16 -0.000479653 0.000091414 -0.000336447 15 8 -0.000417655 0.000071078 -0.000040183 16 8 0.000208087 -0.000122670 -0.000149336 17 1 0.000013693 0.000004377 0.000020255 18 1 0.000023682 0.000001804 0.000020249 19 1 0.000013525 0.000004124 0.000007000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479653 RMS 0.000116112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030113424 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.49647 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484516 1.879430 1.270610 2 6 0 1.199534 0.874666 0.737479 3 6 0 0.798959 -0.551997 0.862103 4 6 0 -0.260934 -0.949172 1.586389 5 1 0 2.731144 2.211469 -0.069110 6 1 0 0.760769 2.919947 1.177961 7 6 0 2.430440 1.164511 -0.018029 8 6 0 1.622121 -1.544863 0.149816 9 6 0 2.724353 -1.197283 -0.541885 10 6 0 3.146195 0.196195 -0.621284 11 1 0 1.298570 -2.583160 0.221967 12 1 0 3.336252 -1.934357 -1.059927 13 1 0 4.053573 0.413121 -1.182019 14 16 0 -2.287402 -0.110287 -0.883399 15 8 0 -2.005076 1.268578 -0.866285 16 8 0 -3.183033 -0.983645 -0.236819 17 1 0 -0.563336 -1.981545 1.684984 18 1 0 -0.889045 -0.277262 2.152975 19 1 0 -0.434357 1.738585 1.821789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343514 0.000000 3 C 2.485475 1.487063 0.000000 4 C 2.942176 2.485960 1.343768 0.000000 5 H 2.636748 2.187113 3.498177 4.656486 0.000000 6 H 1.080544 2.137689 3.486490 4.022533 2.437110 7 C 2.440967 1.473069 2.526412 3.779590 1.090484 8 C 3.778373 2.525479 1.473340 2.442230 3.922740 9 C 4.215230 2.873119 2.468748 3.674649 3.441388 10 C 3.673837 2.469018 2.875716 4.218319 2.130374 11 H 4.655861 3.497444 2.187467 2.638867 5.012531 12 H 5.301771 3.960662 3.470299 4.573109 4.305317 13 H 4.572047 3.470308 3.962625 5.304233 2.494281 14 S 4.035128 3.969395 3.573165 3.303052 5.589224 15 O 3.337294 3.605101 3.763567 3.738457 4.894519 16 O 4.890854 4.858957 4.153337 3.444407 6.724163 17 H 4.022043 3.487609 2.139297 1.080261 5.613539 18 H 2.704914 2.773576 2.142706 1.080280 4.923131 19 H 1.080723 2.142821 2.772874 2.703614 3.717461 6 7 8 9 10 6 H 0.000000 7 C 2.701805 0.000000 8 C 4.661924 2.832358 0.000000 9 C 4.874947 2.436981 1.346914 0.000000 10 C 4.043064 1.346795 2.438991 1.458093 0.000000 11 H 5.611358 3.922214 1.089932 2.130019 3.442325 12 H 5.933424 3.392496 2.133876 1.089067 2.183525 13 H 4.764056 2.134015 3.394030 2.184032 1.088492 14 S 4.766851 4.963064 4.290677 5.139638 5.448542 15 O 3.815214 4.517098 4.701540 5.343520 5.267412 16 O 5.726535 6.014442 4.853242 5.919114 6.449726 17 H 5.102446 4.664827 2.706225 4.047581 4.880783 18 H 3.727558 4.220301 3.453319 4.600581 4.919739 19 H 1.799571 3.452760 4.219671 4.917695 4.600861 11 12 13 14 15 11 H 0.000000 12 H 2.493260 0.000000 13 H 4.305684 2.457664 0.000000 14 S 4.494011 5.914717 6.369543 0.000000 15 O 5.189823 6.231058 6.126885 1.407576 0.000000 16 O 4.780554 6.639461 7.430533 1.408182 2.618457 17 H 2.443165 4.769020 5.938853 3.615329 4.376173 18 H 3.719088 5.560741 6.002356 3.347066 3.570866 19 H 4.923408 6.001024 5.560686 3.764326 3.148620 16 17 18 19 16 O 0.000000 17 H 3.398815 0.000000 18 H 3.387104 1.797131 0.000000 19 H 4.382194 3.724879 2.092861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5863451 0.5632830 0.5144724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3127214866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130597775857E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-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 0.000125060 0.000021427 0.000054402 2 6 0.000104538 -0.000000140 0.000062490 3 6 0.000078961 -0.000001236 0.000110323 4 6 0.000169442 0.000037839 0.000190925 5 1 0.000010646 -0.000005555 0.000002991 6 1 0.000011431 0.000000813 0.000002644 7 6 0.000093576 -0.000036798 0.000025667 8 6 0.000008257 0.000000833 0.000033558 9 6 -0.000021168 -0.000031577 -0.000021425 10 6 0.000027474 -0.000042644 -0.000010304 11 1 -0.000002459 0.000002781 0.000002705 12 1 -0.000010121 0.000000453 -0.000003308 13 1 0.000000131 -0.000005709 -0.000002408 14 16 -0.000453827 0.000092470 -0.000310561 15 8 -0.000401428 0.000065750 -0.000029571 16 8 0.000210551 -0.000107838 -0.000152553 17 1 0.000013620 0.000004051 0.000019546 18 1 0.000023170 0.000001295 0.000019060 19 1 0.000012147 0.000003783 0.000005818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453827 RMS 0.000110352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032520832 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.76562 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492067 1.880765 1.273739 2 6 0 1.205835 0.874790 0.741269 3 6 0 0.804513 -0.551441 0.868448 4 6 0 -0.251322 -0.947411 1.599208 5 1 0 2.739009 2.208925 -0.066820 6 1 0 0.769019 2.920940 1.179602 7 6 0 2.435974 1.162627 -0.016300 8 6 0 1.622739 -1.545258 0.151792 9 6 0 2.723320 -1.199308 -0.543331 10 6 0 3.148176 0.193307 -0.622135 11 1 0 1.296986 -2.582889 0.223706 12 1 0 3.331663 -1.937050 -1.064564 13 1 0 4.054865 0.408733 -1.184565 14 16 0 -2.296296 -0.106964 -0.891768 15 8 0 -2.023215 1.273535 -0.867643 16 8 0 -3.176815 -0.992627 -0.241425 17 1 0 -0.554399 -1.979421 1.699508 18 1 0 -0.875944 -0.274547 2.168509 19 1 0 -0.426314 1.741259 1.826061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343493 0.000000 3 C 2.485459 1.487067 0.000000 4 C 2.942301 2.485917 1.343722 0.000000 5 H 2.636956 2.187131 3.498088 4.656198 0.000000 6 H 1.080522 2.137679 3.486474 4.022599 2.437497 7 C 2.441044 1.473092 2.526355 3.779376 1.090469 8 C 3.778203 2.525456 1.473351 2.442241 3.922721 9 C 4.215102 2.873124 2.468739 3.674564 3.441418 10 C 3.673795 2.469004 2.875630 4.218079 2.130378 11 H 4.655606 3.497389 2.187465 2.638949 5.012516 12 H 5.301573 3.960634 3.470293 4.573057 4.305327 13 H 4.572053 3.470305 3.962522 5.303939 2.494298 14 S 4.051599 3.986925 3.593179 3.330650 5.603408 15 O 3.358703 3.629650 3.786897 3.762653 4.918846 16 O 4.900286 4.864212 4.156613 3.456658 6.728848 17 H 4.022115 3.487574 2.139259 1.080260 5.613260 18 H 2.705076 2.773409 2.142607 1.080279 4.922622 19 H 1.080715 2.142767 2.772801 2.703891 3.717657 6 7 8 9 10 6 H 0.000000 7 C 2.701959 0.000000 8 C 4.661776 2.832357 0.000000 9 C 4.874857 2.437020 1.346906 0.000000 10 C 4.043096 1.346793 2.438961 1.458111 0.000000 11 H 5.611116 3.922217 1.089938 2.130041 3.442327 12 H 5.933253 3.392509 2.133880 1.089049 2.183536 13 H 4.764164 2.134012 3.393990 2.184030 1.088494 14 S 4.780683 4.977217 4.303086 5.148900 5.459409 15 O 3.834282 4.541085 4.719940 5.361878 5.288710 16 O 5.736282 6.016578 4.847241 5.911469 6.446464 17 H 5.102477 4.664632 2.706262 4.047511 4.880557 18 H 3.727596 4.219912 3.453299 4.600431 4.919362 19 H 1.799549 3.452796 4.219359 4.917433 4.600739 11 12 13 14 15 11 H 0.000000 12 H 2.493323 0.000000 13 H 4.305685 2.457665 0.000000 14 S 4.504017 5.920557 6.378787 0.000000 15 O 5.204497 6.246708 6.147470 1.407457 0.000000 16 O 4.770763 6.627955 7.426340 1.408070 2.618861 17 H 2.443316 4.769001 5.938558 3.640743 4.396522 18 H 3.719184 5.560633 6.001904 3.377985 3.595971 19 H 4.922962 6.000671 5.560617 3.781449 3.166212 16 17 18 19 16 O 0.000000 17 H 3.408526 0.000000 18 H 3.408435 1.797206 0.000000 19 H 4.394757 3.725034 2.093540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5784285 0.5607333 0.5126484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0409047335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 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) = -0.131100727528E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.61D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112546 0.000019193 0.000043857 2 6 0.000096182 -0.000001519 0.000056364 3 6 0.000073141 -0.000003360 0.000105961 4 6 0.000163895 0.000034846 0.000180853 5 1 0.000009825 -0.000005315 0.000002614 6 1 0.000010137 0.000000600 0.000001641 7 6 0.000086612 -0.000035808 0.000022659 8 6 0.000008503 -0.000000411 0.000033646 9 6 -0.000019895 -0.000031130 -0.000018133 10 6 0.000025472 -0.000041425 -0.000009316 11 1 -0.000002203 0.000002535 0.000002810 12 1 -0.000009579 0.000000411 -0.000002768 13 1 0.000000087 -0.000005492 -0.000002172 14 16 -0.000427176 0.000092919 -0.000283655 15 8 -0.000386603 0.000059568 -0.000019931 16 8 0.000212239 -0.000093815 -0.000155650 17 1 0.000013398 0.000003825 0.000018698 18 1 0.000022503 0.000000894 0.000017771 19 1 0.000010915 0.000003484 0.000004751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427176 RMS 0.000104661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035112605 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.03476 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499247 1.882038 1.276375 2 6 0 1.211970 0.874844 0.744861 3 6 0 0.810053 -0.550975 0.874786 4 6 0 -0.241635 -0.945749 1.612066 5 1 0 2.746698 2.206322 -0.064709 6 1 0 0.776774 2.921887 1.180580 7 6 0 2.441385 1.160679 -0.014680 8 6 0 1.623393 -1.545744 0.153882 9 6 0 2.722319 -1.201411 -0.544643 10 6 0 3.150124 0.190348 -0.622949 11 1 0 1.295484 -2.582713 0.225632 12 1 0 3.327151 -1.939817 -1.068974 13 1 0 4.056151 0.404273 -1.187022 14 16 0 -2.305018 -0.103473 -0.899963 15 8 0 -2.041629 1.278654 -0.868610 16 8 0 -3.170202 -1.001598 -0.246362 17 1 0 -0.545282 -1.977414 1.714189 18 1 0 -0.862742 -0.271939 2.184086 19 1 0 -0.418701 1.743868 1.829735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343473 0.000000 3 C 2.485443 1.487071 0.000000 4 C 2.942444 2.485875 1.343680 0.000000 5 H 2.637177 2.187150 3.497990 4.655885 0.000000 6 H 1.080502 2.137670 3.486458 4.022679 2.437905 7 C 2.441123 1.473114 2.526293 3.779146 1.090453 8 C 3.778013 2.525425 1.473360 2.442259 3.922702 9 C 4.214951 2.873119 2.468726 3.674477 3.441450 10 C 3.673744 2.468984 2.875536 4.217825 2.130384 11 H 4.655325 3.497324 2.187465 2.639050 5.012502 12 H 5.301347 3.960594 3.470284 4.573006 4.305339 13 H 4.572053 3.470298 3.962411 5.303623 2.494320 14 S 4.067260 4.003967 3.612984 3.358164 5.617173 15 O 3.379510 3.654074 3.810388 3.787044 4.943167 16 O 4.909068 4.868983 4.159623 3.468917 6.733013 17 H 4.022200 3.487536 2.139219 1.080261 5.612954 18 H 2.705286 2.773249 2.142514 1.080277 4.922084 19 H 1.080707 2.142718 2.772736 2.704214 3.717866 6 7 8 9 10 6 H 0.000000 7 C 2.702116 0.000000 8 C 4.661609 2.832357 0.000000 9 C 4.874744 2.437059 1.346900 0.000000 10 C 4.043120 1.346790 2.438932 1.458130 0.000000 11 H 5.610847 3.922222 1.089944 2.130065 3.442332 12 H 5.933051 3.392521 2.133884 1.089031 2.183548 13 H 4.764266 2.134011 3.393950 2.184028 1.088497 14 S 4.793631 4.991007 4.315454 5.158084 5.470068 15 O 3.852634 4.565143 4.738681 5.380602 5.310279 16 O 5.745304 6.018225 4.840955 5.903448 6.442755 17 H 5.102521 4.664418 2.706298 4.047433 4.880311 18 H 3.727675 4.219505 3.453284 4.600276 4.918968 19 H 1.799525 3.452835 4.219026 4.917148 4.600608 11 12 13 14 15 11 H 0.000000 12 H 2.493390 0.000000 13 H 4.305689 2.457669 0.000000 14 S 4.514112 5.926386 6.387854 0.000000 15 O 5.219563 6.262787 6.168375 1.407349 0.000000 16 O 4.760783 6.616083 7.421691 1.407965 2.619240 17 H 2.443482 4.768978 5.938235 3.666349 4.417226 18 H 3.719295 5.560523 6.001427 3.408797 3.621196 19 H 4.922487 6.000288 5.560542 3.797646 3.182984 16 17 18 19 16 O 0.000000 17 H 3.418506 0.000000 18 H 3.429847 1.797283 0.000000 19 H 4.406646 3.725227 2.094330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706952 0.5582495 0.5108493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7749063763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 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) = -0.131576770603E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.49D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101361 0.000017268 0.000034384 2 6 0.000088286 -0.000002483 0.000050538 3 6 0.000067282 -0.000004851 0.000100985 4 6 0.000157078 0.000032523 0.000169793 5 1 0.000009071 -0.000005097 0.000002261 6 1 0.000009004 0.000000379 0.000000777 7 6 0.000080191 -0.000034797 0.000019851 8 6 0.000008458 -0.000001480 0.000033445 9 6 -0.000018602 -0.000030725 -0.000014896 10 6 0.000023780 -0.000040375 -0.000008212 11 1 -0.000001992 0.000002322 0.000002881 12 1 -0.000009022 0.000000335 -0.000002241 13 1 0.000000074 -0.000005310 -0.000001923 14 16 -0.000399764 0.000092908 -0.000255938 15 8 -0.000372926 0.000052319 -0.000011034 16 8 0.000213199 -0.000080448 -0.000158580 17 1 0.000013022 0.000003681 0.000017715 18 1 0.000021678 0.000000599 0.000016407 19 1 0.000009820 0.000003230 0.000003786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399764 RMS 0.000099036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037951533 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.30390 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506094 1.883268 1.278534 2 6 0 1.217947 0.874840 0.748246 3 6 0 0.815552 -0.550579 0.881083 4 6 0 -0.231940 -0.944145 1.624880 5 1 0 2.754241 2.203653 -0.062782 6 1 0 0.784097 2.922801 1.180934 7 6 0 2.446692 1.158663 -0.013171 8 6 0 1.624065 -1.546314 0.156076 9 6 0 2.721351 -1.203605 -0.545804 10 6 0 3.152056 0.187303 -0.623714 11 1 0 1.294033 -2.582623 0.227738 12 1 0 3.322725 -1.942684 -1.073121 13 1 0 4.057454 0.399714 -1.189369 14 16 0 -2.313527 -0.099826 -0.907936 15 8 0 -2.060385 1.283929 -0.869171 16 8 0 -3.163183 -1.010584 -0.251661 17 1 0 -0.536075 -1.975476 1.728930 18 1 0 -0.849517 -0.269385 2.199592 19 1 0 -0.411482 1.746444 1.832829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343453 0.000000 3 C 2.485426 1.487073 0.000000 4 C 2.942603 2.485833 1.343640 0.000000 5 H 2.637411 2.187169 3.497883 4.655546 0.000000 6 H 1.080482 2.137660 3.486441 4.022772 2.438334 7 C 2.441204 1.473135 2.526225 3.778900 1.090437 8 C 3.777804 2.525387 1.473369 2.442283 3.922684 9 C 4.214778 2.873103 2.468708 3.674387 3.441482 10 C 3.673684 2.468959 2.875436 4.217556 2.130392 11 H 4.655019 3.497251 2.187466 2.639169 5.012489 12 H 5.301094 3.960544 3.470272 4.572957 4.305354 13 H 4.572049 3.470288 3.962291 5.303287 2.494346 14 S 4.082104 4.020475 3.632479 3.385416 5.630504 15 O 3.399802 3.678430 3.834034 3.811537 4.967573 16 O 4.917263 4.873288 4.162337 3.481093 6.736684 17 H 4.022298 3.487497 2.139176 1.080263 5.612623 18 H 2.705540 2.773097 2.142427 1.080276 4.921517 19 H 1.080698 2.142674 2.772678 2.704579 3.718088 6 7 8 9 10 6 H 0.000000 7 C 2.702276 0.000000 8 C 4.661424 2.832359 0.000000 9 C 4.874608 2.437097 1.346894 0.000000 10 C 4.043134 1.346788 2.438905 1.458150 0.000000 11 H 5.610554 3.922228 1.089951 2.130093 3.442340 12 H 5.932819 3.392532 2.133889 1.089014 2.183561 13 H 4.764365 2.134010 3.393910 2.184027 1.088499 14 S 4.805719 5.004407 4.327712 5.167153 5.480495 15 O 3.870389 4.589354 4.757791 5.399758 5.332201 16 O 5.753683 6.019403 4.834357 5.895042 6.438603 17 H 5.102576 4.664187 2.706336 4.047348 4.880047 18 H 3.727790 4.219080 3.453276 4.600116 4.918557 19 H 1.799498 3.452877 4.218673 4.916841 4.600470 11 12 13 14 15 11 H 0.000000 12 H 2.493461 0.000000 13 H 4.305696 2.457675 0.000000 14 S 4.524216 5.932179 6.396730 0.000000 15 O 5.235031 6.279370 6.189694 1.407253 0.000000 16 O 4.750569 6.603833 7.416592 1.407868 2.619594 17 H 2.443665 4.768952 5.937887 3.691945 4.438172 18 H 3.719420 5.560412 6.000926 3.439304 3.646408 19 H 4.921983 5.999876 5.560463 3.812910 3.199001 16 17 18 19 16 O 0.000000 17 H 3.428623 0.000000 18 H 3.451242 1.797364 0.000000 19 H 4.417937 3.725454 2.095223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631723 0.5558351 0.5090742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5150099016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 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) = -0.132026287564E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091391 0.000015645 0.000025894 2 6 0.000080831 -0.000003063 0.000044960 3 6 0.000061432 -0.000005750 0.000095447 4 6 0.000149059 0.000030782 0.000157940 5 1 0.000008374 -0.000004898 0.000001930 6 1 0.000008022 0.000000164 0.000000046 7 6 0.000074270 -0.000033759 0.000017235 8 6 0.000008135 -0.000002382 0.000032967 9 6 -0.000017281 -0.000030337 -0.000011729 10 6 0.000022362 -0.000039472 -0.000007011 11 1 -0.000001821 0.000002143 0.000002915 12 1 -0.000008449 0.000000227 -0.000001730 13 1 0.000000089 -0.000005159 -0.000001664 14 16 -0.000371811 0.000092599 -0.000227738 15 8 -0.000360153 0.000043828 -0.000002678 16 8 0.000213495 -0.000067592 -0.000161309 17 1 0.000012505 0.000003604 0.000016629 18 1 0.000020699 0.000000401 0.000014986 19 1 0.000008848 0.000003017 0.000002911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371811 RMS 0.000093509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041108253 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.57304 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512642 1.884475 1.280227 2 6 0 1.223773 0.874790 0.751412 3 6 0 0.820983 -0.550230 0.887300 4 6 0 -0.222308 -0.942555 1.637564 5 1 0 2.761667 2.200911 -0.061042 6 1 0 0.791053 2.923697 1.180698 7 6 0 2.451913 1.156573 -0.011775 8 6 0 1.624737 -1.546964 0.158369 9 6 0 2.720420 -1.205901 -0.546800 10 6 0 3.153987 0.184154 -0.624416 11 1 0 1.292604 -2.582609 0.230015 12 1 0 3.318393 -1.945673 -1.076970 13 1 0 4.058803 0.395024 -1.191583 14 16 0 -2.321784 -0.096034 -0.915643 15 8 0 -2.079543 1.289351 -0.869300 16 8 0 -3.155746 -1.019613 -0.257353 17 1 0 -0.526874 -1.973559 1.743629 18 1 0 -0.836353 -0.266830 2.214916 19 1 0 -0.404623 1.749018 1.835355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343434 0.000000 3 C 2.485408 1.487074 0.000000 4 C 2.942777 2.485791 1.343603 0.000000 5 H 2.637659 2.187189 3.497769 4.655185 0.000000 6 H 1.080464 2.137652 3.486424 4.022876 2.438782 7 C 2.441287 1.473154 2.526152 3.778639 1.090421 8 C 3.777577 2.525344 1.473377 2.442315 3.922667 9 C 4.214585 2.873078 2.468685 3.674295 3.441516 10 C 3.673616 2.468928 2.875329 4.217273 2.130403 11 H 4.654688 3.497170 2.187468 2.639305 5.012477 12 H 5.300815 3.960482 3.470255 4.572909 4.305370 13 H 4.572041 3.470273 3.962163 5.302933 2.494376 14 S 4.096124 4.036403 3.651559 3.412223 5.643383 15 O 3.419658 3.702765 3.857818 3.836026 4.992147 16 O 4.924931 4.877147 4.164724 3.493094 6.739888 17 H 4.022407 3.487456 2.139131 1.080268 5.612267 18 H 2.705835 2.772951 2.142345 1.080274 4.920922 19 H 1.080690 2.142635 2.772627 2.704981 3.718323 6 7 8 9 10 6 H 0.000000 7 C 2.702440 0.000000 8 C 4.661223 2.832363 0.000000 9 C 4.874453 2.437135 1.346888 0.000000 10 C 4.043142 1.346787 2.438878 1.458169 0.000000 11 H 5.610237 3.922237 1.089957 2.130123 3.442351 12 H 5.932561 3.392544 2.133893 1.088997 2.183574 13 H 4.764462 2.134009 3.393871 2.184027 1.088501 14 S 4.816968 5.017388 4.339784 5.176067 5.490664 15 O 3.887660 4.613792 4.777288 5.419403 5.354556 16 O 5.761502 6.020127 4.827416 5.886239 6.434013 17 H 5.102640 4.663940 2.706374 4.047256 4.879764 18 H 3.727937 4.218640 3.453273 4.599952 4.918131 19 H 1.799469 3.452924 4.218303 4.916513 4.600324 11 12 13 14 15 11 H 0.000000 12 H 2.493535 0.000000 13 H 4.305705 2.457683 0.000000 14 S 4.534246 5.937910 6.405401 0.000000 15 O 5.250900 6.296524 6.211520 1.407168 0.000000 16 O 4.740074 6.591194 7.411053 1.407777 2.619925 17 H 2.443863 4.768923 5.937515 3.717328 4.459233 18 H 3.719560 5.560300 6.000403 3.469305 3.671458 19 H 4.921452 5.999435 5.560380 3.827234 3.214313 16 17 18 19 16 O 0.000000 17 H 3.438737 0.000000 18 H 3.472518 1.797446 0.000000 19 H 4.428705 3.725713 2.096210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558885 0.5534941 0.5073228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2615829275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 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) = -0.132449718481E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.45D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.26D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082522 0.000014312 0.000018292 2 6 0.000073810 -0.000003300 0.000039634 3 6 0.000055660 -0.000006103 0.000089399 4 6 0.000139986 0.000029538 0.000145549 5 1 0.000007735 -0.000004720 0.000001620 6 1 0.000007173 -0.000000037 -0.000000574 7 6 0.000068806 -0.000032691 0.000014800 8 6 0.000007556 -0.000003126 0.000032234 9 6 -0.000015950 -0.000029949 -0.000008662 10 6 0.000021197 -0.000038688 -0.000005727 11 1 -0.000001686 0.000001996 0.000002919 12 1 -0.000007861 0.000000091 -0.000001245 13 1 0.000000125 -0.000005036 -0.000001398 14 16 -0.000343632 0.000092270 -0.000199483 15 8 -0.000348046 0.000033906 0.000005294 16 8 0.000213165 -0.000055178 -0.000163784 17 1 0.000011859 0.000003580 0.000015464 18 1 0.000019588 0.000000291 0.000013549 19 1 0.000007993 0.000002843 0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348046 RMS 0.000088137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044653344 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.84218 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518924 1.885680 1.281460 2 6 0 1.229455 0.874709 0.754347 3 6 0 0.826313 -0.549907 0.893400 4 6 0 -0.212813 -0.940935 1.650031 5 1 0 2.769004 2.198089 -0.059496 6 1 0 0.797702 2.924590 1.179901 7 6 0 2.457065 1.154405 -0.010495 8 6 0 1.625387 -1.547686 0.160750 9 6 0 2.719526 -1.208312 -0.547614 10 6 0 3.155936 0.180885 -0.625042 11 1 0 1.291161 -2.582661 0.232454 12 1 0 3.314163 -1.948810 -1.080481 13 1 0 4.060224 0.390175 -1.193638 14 16 0 -2.329747 -0.092110 -0.923044 15 8 0 -2.099155 1.294907 -0.868955 16 8 0 -3.147879 -1.028710 -0.263468 17 1 0 -0.517777 -1.971611 1.758188 18 1 0 -0.823338 -0.264216 2.229942 19 1 0 -0.398095 1.751626 1.837319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343415 0.000000 3 C 2.485390 1.487074 0.000000 4 C 2.942964 2.485750 1.343568 0.000000 5 H 2.637920 2.187209 3.497647 4.654802 0.000000 6 H 1.080447 2.137643 3.486406 4.022990 2.439250 7 C 2.441372 1.473172 2.526075 3.778365 1.090405 8 C 3.777335 2.525296 1.473384 2.442352 3.922652 9 C 4.214374 2.873045 2.468659 3.674200 3.441551 10 C 3.673542 2.468893 2.875216 4.216978 2.130416 11 H 4.654336 3.497083 2.187470 2.639456 5.012467 12 H 5.300514 3.960412 3.470236 4.572863 4.305389 13 H 4.572030 3.470255 3.962028 5.302561 2.494410 14 S 4.109308 4.051703 3.670117 3.438405 5.655791 15 O 3.439133 3.727106 3.881699 3.860384 5.016964 16 O 4.932131 4.880575 4.166749 3.504825 6.742650 17 H 4.022526 3.487414 2.139084 1.080275 5.611889 18 H 2.706167 2.772813 2.142268 1.080271 4.920304 19 H 1.080683 2.142599 2.772582 2.705418 3.718569 6 7 8 9 10 6 H 0.000000 7 C 2.702606 0.000000 8 C 4.661007 2.832368 0.000000 9 C 4.874279 2.437173 1.346883 0.000000 10 C 4.043143 1.346785 2.438853 1.458189 0.000000 11 H 5.609900 3.922247 1.089964 2.130157 3.442364 12 H 5.932279 3.392555 2.133898 1.088981 2.183589 13 H 4.764557 2.134010 3.393833 2.184028 1.088504 14 S 4.827400 5.029921 4.351597 5.184787 5.500550 15 O 3.904543 4.638516 4.797170 5.439582 5.377408 16 O 5.768839 6.020414 4.820100 5.877026 6.428992 17 H 5.102714 4.663679 2.706413 4.047157 4.879466 18 H 3.728115 4.218185 3.453275 4.599785 4.917689 19 H 1.799438 3.452974 4.217917 4.916167 4.600173 11 12 13 14 15 11 H 0.000000 12 H 2.493613 0.000000 13 H 4.305717 2.457694 0.000000 14 S 4.544117 5.943555 6.413856 0.000000 15 O 5.267151 6.314305 6.233932 1.407094 0.000000 16 O 4.729247 6.578152 7.405079 1.407694 2.620235 17 H 2.444076 4.768892 5.937121 3.742293 4.480264 18 H 3.719712 5.560187 5.999859 3.498601 3.696178 19 H 4.920897 5.998971 5.560294 3.840604 3.228949 16 17 18 19 16 O 0.000000 17 H 3.448708 0.000000 18 H 3.493571 1.797531 0.000000 19 H 4.439018 3.726000 2.097284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488741 0.5512316 0.5055956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0151038530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\E3 Exo IRC PM6.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 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) = -0.132847668232E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.45D-02 Max=1.77D-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=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.15D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074649 0.000013260 0.000011486 2 6 0.000067217 -0.000003234 0.000034554 3 6 0.000050027 -0.000005988 0.000082981 4 6 0.000130085 0.000028716 0.000132906 5 1 0.000007149 -0.000004559 0.000001337 6 1 0.000006447 -0.000000216 -0.000001096 7 6 0.000063781 -0.000031603 0.000012556 8 6 0.000006744 -0.000003714 0.000031273 9 6 -0.000014626 -0.000029540 -0.000005742 10 6 0.000020242 -0.000038005 -0.000004395 11 1 -0.000001584 0.000001884 0.000002891 12 1 -0.000007263 -0.000000068 -0.000000789 13 1 0.000000181 -0.000004937 -0.000001124 14 16 -0.000315693 0.000092087 -0.000171584 15 8 -0.000336387 0.000022419 0.000013010 16 8 0.000212328 -0.000043065 -0.000166022 17 1 0.000011101 0.000003601 0.000014243 18 1 0.000018362 0.000000254 0.000012114 19 1 0.000007240 0.000002705 0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336387 RMS 0.000083003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048706821 at pt 381 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 12.11131 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11131 2 -0.00952 -11.84218 3 -0.00948 -11.57304 4 -0.00943 -11.30390 5 -0.00938 -11.03476 6 -0.00933 -10.76562 7 -0.00928 -10.49647 8 -0.00922 -10.22733 9 -0.00916 -9.95819 10 -0.00910 -9.68906 11 -0.00904 -9.41992 12 -0.00897 -9.15078 13 -0.00890 -8.88164 14 -0.00882 -8.61250 15 -0.00874 -8.34336 16 -0.00865 -8.07421 17 -0.00855 -7.80506 18 -0.00845 -7.53590 19 -0.00835 -7.26674 20 -0.00823 -6.99758 21 -0.00811 -6.72842 22 -0.00798 -6.45926 23 -0.00784 -6.19010 24 -0.00768 -5.92094 25 -0.00752 -5.65178 26 -0.00734 -5.38262 27 -0.00716 -5.11346 28 -0.00695 -4.84430 29 -0.00673 -4.57515 30 -0.00649 -4.30600 31 -0.00623 -4.03684 32 -0.00595 -3.76769 33 -0.00564 -3.49854 34 -0.00531 -3.22940 35 -0.00494 -2.96026 36 -0.00455 -2.69112 37 -0.00411 -2.42198 38 -0.00365 -2.15285 39 -0.00315 -1.88372 40 -0.00262 -1.61460 41 -0.00207 -1.34547 42 -0.00152 -1.07635 43 -0.00098 -0.80724 44 -0.00050 -0.53814 45 -0.00015 -0.26908 46 0.00000 0.00000 47 -0.00020 0.26902 48 -0.00091 0.53804 49 -0.00237 0.80712 50 -0.00478 1.07623 51 -0.00828 1.34535 52 -0.01285 1.61448 53 -0.01832 1.88362 54 -0.02444 2.15276 55 -0.03087 2.42190 56 -0.03731 2.69103 57 -0.04344 2.96013 58 -0.04896 3.22915 59 -0.05365 3.49796 60 -0.05740 3.76632 61 -0.06029 4.03427 62 -0.06252 4.30233 63 -0.06425 4.57044 64 -0.06562 4.83858 65 -0.06673 5.10702 66 -0.06766 5.37573 67 -0.06844 5.64453 68 -0.06910 5.91333 69 -0.06966 6.18208 70 -0.07014 6.45079 71 -0.07055 6.71951 72 -0.07092 6.98832 73 -0.07125 7.25721 74 -0.07155 7.52619 75 -0.07183 7.79521 76 -0.07209 8.06427 77 -0.07234 8.33335 78 -0.07256 8.60244 79 -0.07278 8.87153 80 -0.07298 9.14064 81 -0.07317 9.40976 82 -0.07336 9.67888 83 -0.07353 9.94802 84 -0.07369 10.21716 85 -0.07385 10.48631 86 -0.07400 10.75546 87 -0.07413 11.02461 88 -0.07426 11.29377 89 -0.07438 11.56293 90 -0.07450 11.83209 91 -0.07460 12.10125 92 -0.07470 12.37041 93 -0.07478 12.63957 94 -0.07486 12.90873 95 -0.07494 13.17789 96 -0.07500 13.44705 97 -0.07505 13.71621 98 -0.07510 13.98537 99 -0.07514 14.25454 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518924 1.885680 1.281460 2 6 0 1.229455 0.874709 0.754347 3 6 0 0.826313 -0.549907 0.893400 4 6 0 -0.212813 -0.940935 1.650031 5 1 0 2.769004 2.198089 -0.059496 6 1 0 0.797702 2.924590 1.179901 7 6 0 2.457065 1.154405 -0.010495 8 6 0 1.625387 -1.547686 0.160750 9 6 0 2.719526 -1.208312 -0.547614 10 6 0 3.155936 0.180885 -0.625042 11 1 0 1.291161 -2.582661 0.232454 12 1 0 3.314163 -1.948810 -1.080481 13 1 0 4.060224 0.390175 -1.193638 14 16 0 -2.329747 -0.092110 -0.923044 15 8 0 -2.099155 1.294907 -0.868955 16 8 0 -3.147879 -1.028710 -0.263468 17 1 0 -0.517777 -1.971611 1.758188 18 1 0 -0.823338 -0.264216 2.229942 19 1 0 -0.398095 1.751626 1.837319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343415 0.000000 3 C 2.485390 1.487074 0.000000 4 C 2.942964 2.485750 1.343568 0.000000 5 H 2.637920 2.187209 3.497647 4.654802 0.000000 6 H 1.080447 2.137643 3.486406 4.022990 2.439250 7 C 2.441372 1.473172 2.526075 3.778365 1.090405 8 C 3.777335 2.525296 1.473384 2.442352 3.922652 9 C 4.214374 2.873045 2.468659 3.674200 3.441551 10 C 3.673542 2.468893 2.875216 4.216978 2.130416 11 H 4.654336 3.497083 2.187470 2.639456 5.012467 12 H 5.300514 3.960412 3.470236 4.572863 4.305389 13 H 4.572030 3.470255 3.962028 5.302561 2.494410 14 S 4.109308 4.051703 3.670117 3.438405 5.655791 15 O 3.439133 3.727106 3.881699 3.860384 5.016964 16 O 4.932131 4.880575 4.166749 3.504825 6.742650 17 H 4.022526 3.487414 2.139084 1.080275 5.611889 18 H 2.706167 2.772813 2.142268 1.080271 4.920304 19 H 1.080683 2.142599 2.772582 2.705418 3.718569 6 7 8 9 10 6 H 0.000000 7 C 2.702606 0.000000 8 C 4.661007 2.832368 0.000000 9 C 4.874279 2.437173 1.346883 0.000000 10 C 4.043143 1.346785 2.438853 1.458189 0.000000 11 H 5.609900 3.922247 1.089964 2.130157 3.442364 12 H 5.932279 3.392555 2.133898 1.088981 2.183589 13 H 4.764557 2.134010 3.393833 2.184028 1.088504 14 S 4.827400 5.029921 4.351597 5.184787 5.500550 15 O 3.904543 4.638516 4.797170 5.439582 5.377408 16 O 5.768839 6.020414 4.820100 5.877026 6.428992 17 H 5.102714 4.663679 2.706413 4.047157 4.879466 18 H 3.728115 4.218185 3.453275 4.599785 4.917689 19 H 1.799438 3.452974 4.217917 4.916167 4.600173 11 12 13 14 15 11 H 0.000000 12 H 2.493613 0.000000 13 H 4.305717 2.457694 0.000000 14 S 4.544117 5.943555 6.413856 0.000000 15 O 5.267151 6.314305 6.233932 1.407094 0.000000 16 O 4.729247 6.578152 7.405079 1.407694 2.620235 17 H 2.444076 4.768892 5.937121 3.742293 4.480264 18 H 3.719712 5.560187 5.999859 3.498601 3.696178 19 H 4.920897 5.998971 5.560294 3.840604 3.228949 16 17 18 19 16 O 0.000000 17 H 3.448708 0.000000 18 H 3.493571 1.797531 0.000000 19 H 4.439018 3.726000 2.097284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488741 0.5512316 0.5055956 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83560 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60467 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 Alpha virt. eigenvalues -- -0.02806 -0.01691 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14047 0.14330 0.15450 Alpha virt. eigenvalues -- 0.16784 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21516 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22798 0.22913 0.24062 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.968045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930866 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.389972 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849363 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842797 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149560 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.188154 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.123497 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155901 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847519 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854835 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851856 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.854287 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570558 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576610 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838008 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.840998 Mulliken charges: 1 1 C -0.330052 2 C 0.031955 3 C 0.069134 4 C -0.389972 5 H 0.150637 6 H 0.157203 7 C -0.149560 8 C -0.188154 9 C -0.123497 10 C -0.155901 11 H 0.152481 12 H 0.145165 13 H 0.148144 14 S 1.145713 15 O -0.570558 16 O -0.576610 17 H 0.162878 18 H 0.161992 19 H 0.159002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013847 2 C 0.031955 3 C 0.069134 4 C -0.065102 7 C 0.001077 8 C -0.035673 9 C 0.021668 10 C -0.007758 14 S 1.145713 15 O -0.570558 16 O -0.576610 APT charges: 1 1 C -0.330052 2 C 0.031955 3 C 0.069134 4 C -0.389972 5 H 0.150637 6 H 0.157203 7 C -0.149560 8 C -0.188154 9 C -0.123497 10 C -0.155901 11 H 0.152481 12 H 0.145165 13 H 0.148144 14 S 1.145713 15 O -0.570558 16 O -0.576610 17 H 0.162878 18 H 0.161992 19 H 0.159002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013847 2 C 0.031955 3 C 0.069134 4 C -0.065102 7 C 0.001077 8 C -0.035673 9 C 0.021668 10 C -0.007758 14 S 1.145713 15 O -0.570558 16 O -0.576610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1794 Y= 0.1580 Z= -1.4928 Tot= 1.9090 N-N= 3.220151038530D+02 E-N=-5.727660339943D+02 KE=-3.406306022177D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.276 13.840 114.498 -39.668 -1.451 43.579 This type of calculation cannot be archived. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 17:09:02 2018.