Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\cheletropic 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; ------------------- cheletropic IRC PM6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85283 0.72399 0.44645 C 1.80165 1.41358 -0.05878 C 0.65605 0.72992 -0.64526 C 0.65605 -0.72992 -0.64526 C 1.80165 -1.41358 -0.05878 C 2.85283 -0.72399 0.44645 H 3.71958 1.23183 0.86827 H 1.7839 2.50333 -0.05894 H 1.7839 -2.50333 -0.05894 H 3.71958 -1.23183 0.86827 C -0.48516 -1.41321 -0.99084 H -0.60156 -2.46557 -0.75836 H -1.17755 -1.09227 -1.76334 C -0.48516 1.41321 -0.99084 H -0.60156 2.46557 -0.75836 H -1.17755 1.09227 -1.76334 S -1.81078 0. 0.37047 O -1.42182 0. 1.74025 O -3.12575 0. -0.18045 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 2.852833 0.723992 0.446448 2 6 0 1.801645 1.413580 -0.058781 3 6 0 0.656047 0.729923 -0.645262 4 6 0 0.656047 -0.729923 -0.645262 5 6 0 1.801645 -1.413580 -0.058781 6 6 0 2.852833 -0.723992 0.446448 7 1 0 3.719582 1.231827 0.868270 8 1 0 1.783904 2.503327 -0.058940 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 6 0 -0.485161 -1.413208 -0.990839 12 1 0 -0.601559 -2.465572 -0.758358 13 1 0 -1.177546 -1.092265 -1.763338 14 6 0 -0.485161 1.413208 -0.990838 15 1 0 -0.601559 2.465572 -0.758357 16 1 0 -1.177547 1.092265 -1.763337 17 16 0 -1.810783 -0.000001 0.370473 18 8 0 -1.421824 0.000000 1.740251 19 8 0 -3.125750 0.000001 -0.180454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851590 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851590 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180462 3.396481 3.940113 3.453684 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 H 4.853628 4.616559 3.435921 2.146355 2.715048 13 H 4.942256 4.249747 2.816474 2.177946 3.447367 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715048 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177946 2.816474 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902832 18 O 4.524465 3.952907 3.246692 3.246692 3.952907 19 O 6.054802 5.127595 3.879539 3.879539 5.127596 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463654 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.051849 5.915145 5.556040 2.486171 4.779153 13 H 4.611153 6.025664 4.960186 3.696790 5.561178 14 C 4.216114 4.600983 2.684297 4.621292 5.303994 15 H 4.853627 4.779153 2.486170 5.556040 5.915144 16 H 4.942257 5.561178 3.696790 4.960186 6.025664 17 S 4.720090 5.687718 4.401457 4.401455 5.687718 18 O 4.524465 5.358340 4.447519 4.447519 5.358340 19 O 6.054802 7.033903 5.512360 5.512361 7.033903 11 12 13 14 15 11 C 0.000000 12 H 1.084005 0.000000 13 H 1.085890 1.796585 0.000000 14 C 2.826416 3.887484 2.711743 0.000000 15 H 3.887484 4.931144 3.741651 1.084005 0.000000 16 H 2.711742 3.741651 2.184530 1.085890 1.796585 17 S 2.368037 2.969095 2.479351 2.368037 2.969096 18 O 3.214552 3.604848 3.678023 3.214552 3.604847 19 O 3.102675 3.575551 2.737529 3.102674 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479350 0.000000 18 O 3.678022 1.423931 0.000000 19 O 2.737527 1.425713 2.567581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052776 0.7011202 0.6546368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116720084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173704440E-02 A.U. after 19 cycles NFock= 18 Conv=0.87D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659637 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 H 0.165884 13 H 0.175703 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 S 1.340363 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071039 14 C -0.071040 17 S 1.340363 18 O -0.643899 19 O -0.672865 APT charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 H 0.165884 13 H 0.175703 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 S 1.340363 18 O -0.643899 19 O -0.672865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071039 14 C -0.071040 17 S 1.340363 18 O -0.643899 19 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116720084D+02 E-N=-6.035222661495D+02 KE=-3.434125025690D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001140 0.000002855 -0.000000377 2 6 0.000002473 0.000000391 0.000002203 3 6 -0.000006545 0.000005324 -0.000002848 4 6 -0.000006624 -0.000005464 -0.000002996 5 6 0.000002408 -0.000000394 0.000002273 6 6 -0.000001135 -0.000002828 -0.000000370 7 1 0.000000132 0.000000080 -0.000000031 8 1 0.000000100 0.000000086 -0.000000048 9 1 0.000000075 -0.000000085 -0.000000105 10 1 0.000000130 -0.000000079 -0.000000029 11 6 0.000009853 -0.000000417 -0.000004051 12 1 -0.000000482 0.000000536 0.000000509 13 1 -0.000000949 0.000000253 0.000001493 14 6 0.000009470 0.000000420 -0.000004390 15 1 -0.000000490 -0.000000552 0.000000524 16 1 -0.000000753 -0.000000160 0.000001702 17 16 -0.000005661 0.000000109 0.000005771 18 8 0.000000025 -0.000000038 0.000000972 19 8 -0.000000890 -0.000000038 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009853 RMS 0.000002966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896774 0.722806 0.426033 2 6 0 1.843978 1.412901 -0.080261 3 6 0 0.701731 0.727125 -0.663484 4 6 0 0.701731 -0.727124 -0.663484 5 6 0 1.843978 -1.412901 -0.080261 6 6 0 2.896774 -0.722806 0.426033 7 1 0 3.762676 1.232234 0.847599 8 1 0 1.826514 2.502516 -0.080270 9 1 0 1.826514 -2.502516 -0.080269 10 1 0 3.762676 -1.232234 0.847599 11 6 0 -0.453933 -1.404518 -0.998332 12 1 0 -0.572225 -2.455238 -0.758564 13 1 0 -1.125754 -1.095231 -1.794438 14 6 0 -0.453933 1.404518 -0.998331 15 1 0 -0.572225 2.455238 -0.758563 16 1 0 -1.125756 1.095232 -1.794437 17 16 0 -1.758993 -0.000001 0.341453 18 8 0 -1.379331 0.000000 1.716063 19 8 0 -3.080202 0.000001 -0.198871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356814 0.000000 3 C 2.450567 1.454362 0.000000 4 C 2.847378 2.494912 1.454249 0.000000 5 C 2.434329 2.825803 2.494912 1.454362 0.000000 6 C 1.445613 2.434329 2.847378 2.450567 1.356814 7 H 1.089505 2.138918 3.450782 3.935968 3.396920 8 H 2.137561 1.089755 2.181121 3.469273 3.915456 9 H 3.435768 3.915456 3.469273 2.181122 1.089755 10 H 2.179378 3.396920 3.935968 3.450782 2.138918 11 C 4.216819 3.749813 2.447771 1.380776 2.474534 12 H 4.851514 4.610925 3.429203 2.149041 2.717461 13 H 4.941304 4.248346 2.817755 2.180427 3.443636 14 C 3.704157 2.474533 1.380776 2.447771 3.749813 15 H 4.054447 2.717461 2.149041 3.429203 4.610925 16 H 4.609765 3.443636 2.180427 2.817755 4.248346 17 S 4.712300 3.893011 2.755679 2.755679 3.893010 18 O 4.524566 3.951303 3.243728 3.243728 3.951303 19 O 6.052866 5.124246 3.879122 3.879122 5.124247 6 7 8 9 10 6 C 0.000000 7 H 2.179378 0.000000 8 H 3.435768 2.494651 0.000000 9 H 2.137561 4.307902 5.005032 0.000000 10 H 1.089505 2.464468 4.307902 2.494651 0.000000 11 C 3.704157 5.304688 4.616079 2.692373 4.606184 12 H 4.054447 5.913423 5.549176 2.493244 4.781931 13 H 4.609764 6.024467 4.959642 3.692521 5.558407 14 C 4.216818 4.606184 2.692373 4.616079 5.304687 15 H 4.851514 4.781931 2.493243 5.549176 5.913423 16 H 4.941305 5.558407 3.692521 4.959642 6.024468 17 S 4.712299 5.680090 4.392755 4.392754 5.680089 18 O 4.524566 5.358439 4.445992 4.445991 5.358439 19 O 6.052867 7.031250 5.509311 5.509312 7.031251 11 12 13 14 15 11 C 0.000000 12 H 1.084202 0.000000 13 H 1.086640 1.796955 0.000000 14 C 2.809036 3.869005 2.708114 0.000000 15 H 3.869005 4.910476 3.739688 1.084202 0.000000 16 H 2.708113 3.739688 2.190463 1.086641 1.796955 17 S 2.338990 2.940518 2.482448 2.338991 2.940519 18 O 3.193270 3.578183 3.686116 3.193270 3.578183 19 O 3.083683 3.554069 2.750497 3.083682 3.554067 16 17 18 19 16 H 0.000000 17 S 2.482448 0.000000 18 O 3.686115 1.426078 0.000000 19 O 2.750494 1.427425 2.561237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207335 0.7029739 0.6560898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025834137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.082135 0.000000 -0.037861 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370021875688E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229937 -0.000524437 -0.000003229 2 6 -0.000520603 -0.000139045 -0.000490891 3 6 0.001041298 -0.000966965 0.000635548 4 6 0.001041222 0.000966828 0.000635401 5 6 -0.000520667 0.000139044 -0.000490818 6 6 0.000229947 0.000524462 -0.000003219 7 1 -0.000014837 0.000004719 -0.000004514 8 1 -0.000018130 -0.000016558 -0.000015584 9 1 -0.000018154 0.000016558 -0.000015641 10 1 -0.000014841 -0.000004717 -0.000004515 11 6 -0.003544358 0.002003515 0.002770081 12 1 -0.000221815 0.000203249 0.000294952 13 1 0.000362478 -0.000211943 -0.000126423 14 6 -0.003544742 -0.002003518 0.002769743 15 1 -0.000221820 -0.000203270 0.000294961 16 1 0.000362676 0.000212043 -0.000126212 17 16 0.005022227 0.000000106 -0.005388916 18 8 -0.000315644 -0.000000035 -0.001237635 19 8 0.000665826 -0.000000036 0.000506912 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388916 RMS 0.001404266 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 = 0.000004810 at pt 43 Maximum DWI gradient std dev = 0.055055263 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897387 0.721191 0.425865 2 6 0 1.842511 1.412146 -0.081965 3 6 0 0.704695 0.723809 -0.661235 4 6 0 0.704695 -0.723809 -0.661235 5 6 0 1.842511 -1.412146 -0.081965 6 6 0 2.897387 -0.721190 0.425865 7 1 0 3.762018 1.232681 0.847426 8 1 0 1.825536 2.501596 -0.081221 9 1 0 1.825536 -2.501596 -0.081220 10 1 0 3.762018 -1.232681 0.847426 11 6 0 -0.467047 -1.395683 -0.986124 12 1 0 -0.584119 -2.445667 -0.741890 13 1 0 -1.114949 -1.100664 -1.807482 14 6 0 -0.467048 1.395683 -0.986124 15 1 0 -0.584119 2.445667 -0.741889 16 1 0 -1.114949 1.100665 -1.807481 17 16 0 -1.751048 -0.000001 0.332925 18 8 0 -1.380360 0.000000 1.712308 19 8 0 -3.078200 0.000001 -0.197267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359439 0.000000 3 C 2.447385 1.450513 0.000000 4 C 2.842131 2.488471 1.447619 0.000000 5 C 2.433471 2.824293 2.488471 1.450513 0.000000 6 C 1.442381 2.433471 2.842131 2.447385 1.359439 7 H 1.089460 2.140206 3.447062 3.930794 3.397556 8 H 2.139122 1.089582 2.180190 3.463516 3.913779 9 H 3.433999 3.913779 3.463516 2.180190 1.089582 10 H 2.177823 3.397556 3.930794 3.447061 2.140206 11 C 4.218328 3.746395 2.443518 1.389225 2.480290 12 H 4.849074 4.605080 3.422444 2.152287 2.718860 13 H 4.940226 4.247140 2.820229 2.183347 3.438168 14 C 3.710535 2.480290 1.389225 2.443518 3.746395 15 H 4.056890 2.718860 2.152287 3.422444 4.605080 16 H 4.607676 3.438168 2.183347 2.820229 4.247140 17 S 4.704966 3.883293 2.746439 2.746439 3.883292 18 O 4.524840 3.949744 3.241151 3.241151 3.949743 19 O 6.051120 5.120630 3.879363 3.879364 5.120630 6 7 8 9 10 6 C 0.000000 7 H 2.177823 0.000000 8 H 3.433999 2.494492 0.000000 9 H 2.139122 4.307803 5.003192 0.000000 10 H 1.089460 2.465362 4.307803 2.494492 0.000000 11 C 3.710535 5.306147 4.611244 2.701450 4.612317 12 H 4.056890 5.911436 5.542412 2.499210 4.783949 13 H 4.607676 6.023109 4.960112 3.686332 5.554347 14 C 4.218327 4.612317 2.701450 4.611244 5.306147 15 H 4.849074 4.783949 2.499210 5.542412 5.911436 16 H 4.940226 5.554347 3.686331 4.960112 6.023109 17 S 4.704966 5.672576 4.384229 4.384228 5.672575 18 O 4.524840 5.358318 4.444378 4.444378 5.358318 19 O 6.051120 7.028475 5.506185 5.506186 7.028476 11 12 13 14 15 11 C 0.000000 12 H 1.084353 0.000000 13 H 1.086941 1.796190 0.000000 14 C 2.791366 3.850886 2.706688 0.000000 15 H 3.850886 4.891334 3.740820 1.084353 0.000000 16 H 2.706688 3.740820 2.201329 1.086941 1.796190 17 S 2.310082 2.915173 2.489463 2.310082 2.915174 18 O 3.172319 3.555049 3.697408 3.172318 3.555048 19 O 3.064041 3.535300 2.767420 3.064040 3.535298 16 17 18 19 16 H 0.000000 17 S 2.489463 0.000000 18 O 3.697407 1.428323 0.000000 19 O 2.767418 1.429138 2.555217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360052 0.7046812 0.6575014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2769998732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263639755252E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484365 -0.001129309 -0.000036307 2 6 -0.001056894 -0.000385374 -0.001119591 3 6 0.002107760 -0.001975804 0.001447441 4 6 0.002107758 0.001975799 0.001447435 5 6 -0.001056891 0.000385370 -0.001119597 6 6 0.000484364 0.001129302 -0.000036303 7 1 -0.000035981 0.000017575 -0.000004050 8 1 -0.000045926 -0.000042682 -0.000039184 9 1 -0.000045926 0.000042681 -0.000039187 10 1 -0.000035982 -0.000017576 -0.000004048 11 6 -0.007996792 0.004961678 0.006700666 12 1 -0.000536506 0.000453502 0.000725897 13 1 0.000713434 -0.000392528 -0.000447626 14 6 -0.007996813 -0.004961691 0.006700641 15 1 -0.000536509 -0.000453506 0.000725895 16 1 0.000713444 0.000392531 -0.000447626 17 16 0.011912595 0.000000103 -0.012763919 18 8 -0.000748978 -0.000000033 -0.002867223 19 8 0.001569479 -0.000000040 0.001176685 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763919 RMS 0.003290376 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 = 0.000005561 at pt 69 Maximum DWI gradient std dev = 0.025489890 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898147 0.719312 0.425758 2 6 0 1.840866 1.411414 -0.083868 3 6 0 0.708098 0.720449 -0.658742 4 6 0 0.708098 -0.720449 -0.658742 5 6 0 1.840866 -1.411414 -0.083868 6 6 0 2.898147 -0.719312 0.425758 7 1 0 3.761262 1.233147 0.847432 8 1 0 1.824590 2.500686 -0.082002 9 1 0 1.824590 -2.500686 -0.082002 10 1 0 3.761262 -1.233146 0.847432 11 6 0 -0.480589 -1.386919 -0.974159 12 1 0 -0.595013 -2.436634 -0.726797 13 1 0 -1.102867 -1.107446 -1.820753 14 6 0 -0.480589 1.386919 -0.974158 15 1 0 -0.595013 2.436634 -0.726796 16 1 0 -1.102868 1.107446 -1.820753 17 16 0 -1.743283 -0.000001 0.324601 18 8 0 -1.381318 0.000000 1.708627 19 8 0 -3.076159 0.000001 -0.195758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362559 0.000000 3 C 2.443861 1.446056 0.000000 4 C 2.836436 2.481630 1.440898 0.000000 5 C 2.432603 2.822829 2.481630 1.446056 0.000000 6 C 1.438625 2.432603 2.836436 2.443861 1.362559 7 H 1.089404 2.141733 3.442852 3.925163 3.398373 8 H 2.140943 1.089395 2.179089 3.457585 3.912135 9 H 3.432016 3.912135 3.457585 2.179089 1.089395 10 H 2.175976 3.398373 3.925163 3.442852 2.141733 11 C 4.220407 3.743320 2.439973 1.398802 2.486438 12 H 4.846705 4.599385 3.416124 2.155927 2.719916 13 H 4.938824 4.245821 2.823308 2.186237 3.431434 14 C 3.717704 2.486438 1.398802 2.439973 3.743320 15 H 4.059525 2.719916 2.155927 3.416124 4.599385 16 H 4.604952 3.431434 2.186237 2.823308 4.245821 17 S 4.697927 3.873637 2.737751 2.737751 3.873637 18 O 4.525150 3.948113 3.238695 3.238695 3.948113 19 O 6.049465 5.116810 3.879949 3.879949 5.116811 6 7 8 9 10 6 C 0.000000 7 H 2.175976 0.000000 8 H 3.432016 2.494234 0.000000 9 H 2.140943 4.307674 5.001372 0.000000 10 H 1.089404 2.466293 4.307674 2.494234 0.000000 11 C 3.717705 5.308129 4.606872 2.711138 4.618998 12 H 4.059526 5.909536 5.536007 2.504864 4.785782 13 H 4.604952 6.021407 4.961036 3.678911 5.549304 14 C 4.220407 4.618998 2.711138 4.606872 5.308129 15 H 4.846705 4.785782 2.504864 5.536007 5.909536 16 H 4.938824 5.549304 3.678910 4.961036 6.021407 17 S 4.697927 5.665159 4.375897 4.375897 5.665158 18 O 4.525150 5.358025 4.442705 4.442705 5.358025 19 O 6.049465 7.025612 5.503064 5.503064 7.025612 11 12 13 14 15 11 C 0.000000 12 H 1.084519 0.000000 13 H 1.087225 1.794826 0.000000 14 C 2.773839 3.833255 2.706623 0.000000 15 H 3.833255 4.873268 3.743683 1.084519 0.000000 16 H 2.706623 3.743683 2.214892 1.087225 1.794825 17 S 2.281385 2.891565 2.497821 2.281385 2.891565 18 O 3.151539 3.533660 3.709514 3.151538 3.533659 19 O 3.044083 3.517852 2.785844 3.044082 3.517850 16 17 18 19 16 H 0.000000 17 S 2.497821 0.000000 18 O 3.709514 1.430576 0.000000 19 O 2.785843 1.430850 2.549347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511262 0.7063148 0.6588665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413598739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610422275031E-03 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842768 -0.001954723 -0.000063509 2 6 -0.001728369 -0.000671278 -0.001964018 3 6 0.003433891 -0.003028521 0.002538283 4 6 0.003433892 0.003028520 0.002538281 5 6 -0.001728363 0.000671274 -0.001964024 6 6 0.000842770 0.001954717 -0.000063506 7 1 -0.000066518 0.000036104 0.000006924 8 1 -0.000077710 -0.000073186 -0.000057479 9 1 -0.000077709 0.000073185 -0.000057482 10 1 -0.000066518 -0.000036105 0.000006925 11 6 -0.013393155 0.008526416 0.011342512 12 1 -0.000859476 0.000735508 0.001165345 13 1 0.001153651 -0.000664501 -0.000858400 14 6 -0.013393157 -0.008526437 0.011342490 15 1 -0.000859479 -0.000735511 0.001165345 16 1 0.001153655 0.000664501 -0.000858405 17 16 0.019849474 0.000000117 -0.021293151 18 8 -0.001179222 -0.000000036 -0.004803889 19 8 0.002719575 -0.000000046 0.001877758 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293151 RMS 0.005514028 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010990976 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899014 0.717272 0.425679 2 6 0 1.839121 1.410717 -0.085923 3 6 0 0.711633 0.717342 -0.656049 4 6 0 0.711633 -0.717342 -0.656049 5 6 0 1.839121 -1.410717 -0.085923 6 6 0 2.899014 -0.717272 0.425679 7 1 0 3.760424 1.233644 0.847586 8 1 0 1.823686 2.499811 -0.082649 9 1 0 1.823686 -2.499811 -0.082649 10 1 0 3.760424 -1.233643 0.847586 11 6 0 -0.494348 -1.378116 -0.962297 12 1 0 -0.605345 -2.427888 -0.712689 13 1 0 -1.090058 -1.115170 -1.833477 14 6 0 -0.494348 1.378116 -0.962297 15 1 0 -0.605345 2.427888 -0.712688 16 1 0 -1.090058 1.115170 -1.833476 17 16 0 -1.735628 -0.000001 0.316379 18 8 0 -1.382190 0.000000 1.704902 19 8 0 -3.074022 0.000001 -0.194348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366008 0.000000 3 C 2.440240 1.441194 0.000000 4 C 2.830705 2.474855 1.434685 0.000000 5 C 2.431758 2.821435 2.474855 1.441194 0.000000 6 C 1.434543 2.431758 2.830704 2.440240 1.366008 7 H 1.089345 2.143408 3.438402 3.919488 3.399336 8 H 2.142936 1.089208 2.177762 3.451888 3.910560 9 H 3.429920 3.910560 3.451888 2.177762 1.089208 10 H 2.173960 3.399336 3.919488 3.438402 2.143408 11 C 4.222800 3.740415 2.437032 1.408830 2.492824 12 H 4.844425 4.593816 3.410296 2.159539 2.720825 13 H 4.937036 4.244307 2.826752 2.188765 3.423650 14 C 3.725332 2.492824 1.408830 2.437032 3.740415 15 H 4.062342 2.720824 2.159539 3.410296 4.593816 16 H 4.601609 3.423650 2.188766 2.826752 4.244307 17 S 4.691091 3.864039 2.729338 2.729338 3.864039 18 O 4.525439 3.946393 3.236165 3.236165 3.946393 19 O 6.047815 5.112812 3.880584 3.880584 5.112812 6 7 8 9 10 6 C 0.000000 7 H 2.173960 0.000000 8 H 3.429920 2.493887 0.000000 9 H 2.142936 4.307548 4.999623 0.000000 10 H 1.089345 2.467287 4.307548 2.493886 0.000000 11 C 3.725332 5.310372 4.602759 2.721262 4.625974 12 H 4.062342 5.907725 5.529862 2.510442 4.787548 13 H 4.601609 6.019319 4.962196 3.670496 5.543402 14 C 4.222800 4.625974 2.721262 4.602759 5.310372 15 H 4.844424 4.787548 2.510442 5.529861 5.907725 16 H 4.937036 5.543402 3.670495 4.962197 6.019319 17 S 4.691091 5.657795 4.367723 4.367722 5.657794 18 O 4.525439 5.357550 4.440950 4.440950 5.357550 19 O 6.047816 7.022617 5.499916 5.499917 7.022617 11 12 13 14 15 11 C 0.000000 12 H 1.084733 0.000000 13 H 1.087642 1.792858 0.000000 14 C 2.756232 3.815795 2.707453 0.000000 15 H 3.815795 4.855777 3.747582 1.084733 0.000000 16 H 2.707453 3.747582 2.230340 1.087642 1.792858 17 S 2.252774 2.869000 2.506441 2.252775 2.869000 18 O 3.130722 3.513243 3.721434 3.130721 3.513242 19 O 3.023850 3.501098 2.804721 3.023849 3.501096 16 17 18 19 16 H 0.000000 17 S 2.506441 0.000000 18 O 3.721433 1.432799 0.000000 19 O 2.804720 1.432530 2.543511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662468 0.7079196 0.6602022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031147952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246392062689E-02 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-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 0.001249887 -0.002831005 -0.000104879 2 6 -0.002408655 -0.000908378 -0.002886022 3 6 0.004654573 -0.003723426 0.003772285 4 6 0.004654570 0.003723421 0.003772286 5 6 -0.002408647 0.000908369 -0.002886035 6 6 0.001249882 0.002831003 -0.000104876 7 1 -0.000101009 0.000058310 0.000024723 8 1 -0.000104439 -0.000098890 -0.000068598 9 1 -0.000104438 0.000098891 -0.000068600 10 1 -0.000101007 -0.000058312 0.000024725 11 6 -0.018854499 0.012193627 0.016054001 12 1 -0.001175316 0.001011986 0.001578680 13 1 0.001601099 -0.000976743 -0.001203276 14 6 -0.018854495 -0.012193651 0.016053973 15 1 -0.001175321 -0.001011987 0.001578685 16 1 0.001601100 0.000976739 -0.001203283 17 16 0.027736692 0.000000149 -0.029879861 18 8 -0.001501828 -0.000000047 -0.006936201 19 8 0.004041851 -0.000000057 0.002482273 ------------------------------------------------------------------- Cartesian Forces: Max 0.029879861 RMS 0.007754139 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490149 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899944 0.715175 0.425587 2 6 0 1.837363 1.410074 -0.088073 3 6 0 0.715013 0.714708 -0.653194 4 6 0 0.715013 -0.714708 -0.653194 5 6 0 1.837363 -1.410074 -0.088073 6 6 0 2.899944 -0.715174 0.425587 7 1 0 3.759524 1.234185 0.847847 8 1 0 1.822844 2.498998 -0.083198 9 1 0 1.822844 -2.498998 -0.083198 10 1 0 3.759524 -1.234185 0.847847 11 6 0 -0.508143 -1.369174 -0.950399 12 1 0 -0.615533 -2.419208 -0.699011 13 1 0 -1.077019 -1.123482 -1.845021 14 6 0 -0.508143 1.369174 -0.950399 15 1 0 -0.615533 2.419208 -0.699010 16 1 0 -1.077020 1.123482 -1.845021 17 16 0 -1.728014 -0.000001 0.308156 18 8 0 -1.382966 0.000000 1.701017 19 8 0 -3.071736 0.000001 -0.193030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369602 0.000000 3 C 2.436738 1.436164 0.000000 4 C 2.825288 2.468548 1.429415 0.000000 5 C 2.430968 2.820148 2.468548 1.436164 0.000000 6 C 1.430349 2.430968 2.825288 2.436738 1.369602 7 H 1.089290 2.145131 3.433952 3.914122 3.400405 8 H 2.145002 1.089032 2.176207 3.446751 3.909102 9 H 3.427815 3.909102 3.446751 2.176207 1.089032 10 H 2.171907 3.400404 3.914122 3.433952 2.145131 11 C 4.225270 3.737543 2.434544 1.418721 2.499336 12 H 4.842278 4.588392 3.404979 2.162816 2.721819 13 H 4.934831 4.242570 2.830331 2.190646 3.415059 14 C 3.733110 2.499336 1.418721 2.434544 3.737543 15 H 4.065345 2.721818 2.162816 3.404978 4.588392 16 H 4.597675 3.415059 2.190646 2.830331 4.242570 17 S 4.684363 3.854506 2.720915 2.720915 3.854506 18 O 4.525651 3.944575 3.233362 3.233362 3.944575 19 O 6.046083 5.108676 3.880982 3.880982 5.108677 6 7 8 9 10 6 C 0.000000 7 H 2.171907 0.000000 8 H 3.427815 2.493457 0.000000 9 H 2.145002 4.307462 4.997997 0.000000 10 H 1.089290 2.468369 4.307462 2.493457 0.000000 11 C 3.733110 5.312641 4.598728 2.731674 4.633022 12 H 4.065345 5.906028 5.523917 2.516202 4.789381 13 H 4.597675 6.016833 4.963425 3.661321 5.536781 14 C 4.225270 4.633022 2.731674 4.598728 5.312640 15 H 4.842277 4.789381 2.516202 5.523917 5.906028 16 H 4.934831 5.536781 3.661321 4.963426 6.016833 17 S 4.684363 5.650447 4.359672 4.359671 5.650447 18 O 4.525651 5.356895 4.439103 4.439103 5.356895 19 O 6.046083 7.019455 5.496723 5.496723 7.019455 11 12 13 14 15 11 C 0.000000 12 H 1.085034 0.000000 13 H 1.088271 1.790312 0.000000 14 C 2.738348 3.798232 2.708746 0.000000 15 H 3.798232 4.838416 3.751928 1.085034 0.000000 16 H 2.708746 3.751928 2.246964 1.088271 1.790312 17 S 2.224113 2.846852 2.514394 2.224114 2.846852 18 O 3.109656 3.493087 3.732319 3.109655 3.493086 19 O 3.003374 3.484469 2.823151 3.003373 3.484467 16 17 18 19 16 H 0.000000 17 S 2.514394 0.000000 18 O 3.732318 1.434963 0.000000 19 O 2.823150 1.434146 2.537588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815234 0.7095381 0.6615249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0690702419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651297106651E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-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 0.001613566 -0.003529875 -0.000191094 2 6 -0.002924340 -0.001034056 -0.003702956 3 6 0.005338023 -0.003810188 0.004953797 4 6 0.005338020 0.003810187 0.004953802 5 6 -0.002924333 0.001034054 -0.003702964 6 6 0.001613569 0.003529869 -0.000191091 7 1 -0.000132618 0.000081126 0.000043217 8 1 -0.000119186 -0.000112748 -0.000074219 9 1 -0.000119184 0.000112746 -0.000074222 10 1 -0.000132620 -0.000081126 0.000043217 11 6 -0.023428875 0.015507029 0.020254768 12 1 -0.001470605 0.001259644 0.001947061 13 1 0.001951190 -0.001255517 -0.001364922 14 6 -0.023428871 -0.015507060 0.020254742 15 1 -0.001470607 -0.001259649 0.001947059 16 1 0.001951196 0.001255520 -0.001364925 17 16 0.034577694 0.000000149 -0.037524384 18 8 -0.001650932 -0.000000046 -0.009112728 19 8 0.005418916 -0.000000059 0.002905843 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524384 RMS 0.009704588 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919542 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900900 0.713111 0.425450 2 6 0 1.835667 1.409503 -0.090268 3 6 0 0.718031 0.712632 -0.650201 4 6 0 0.718031 -0.712632 -0.650202 5 6 0 1.835667 -1.409503 -0.090268 6 6 0 2.900900 -0.713111 0.425450 7 1 0 3.758587 1.234774 0.848172 8 1 0 1.822085 2.498272 -0.083685 9 1 0 1.822085 -2.498272 -0.083685 10 1 0 3.758587 -1.234774 0.848172 11 6 0 -0.521834 -1.360043 -0.938372 12 1 0 -0.625875 -2.410446 -0.685354 13 1 0 -1.064204 -1.132078 -1.854922 14 6 0 -0.521834 1.360043 -0.938372 15 1 0 -0.625875 2.410446 -0.685352 16 1 0 -1.064205 1.132078 -1.854921 17 16 0 -1.720395 -0.000001 0.299855 18 8 0 -1.383639 0.000000 1.696885 19 8 0 -3.069264 0.000001 -0.191796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373189 0.000000 3 C 2.433504 1.431176 0.000000 4 C 2.820405 2.462944 1.425263 0.000000 5 C 2.430263 2.819007 2.462944 1.431176 0.000000 6 C 1.426222 2.430263 2.820405 2.433504 1.373189 7 H 1.089245 2.146817 3.429684 3.909283 3.401543 8 H 2.147058 1.088873 2.174486 3.442351 3.907804 9 H 3.425790 3.907804 3.442351 2.174486 1.088873 10 H 2.169926 3.401543 3.909283 3.429684 2.146817 11 C 4.227657 3.734632 2.432342 1.428093 2.505900 12 H 4.840313 4.583157 3.400137 2.165616 2.723086 13 H 4.932227 4.240624 2.833843 2.191723 3.405910 14 C 3.740807 2.505900 1.428093 2.432342 3.734632 15 H 4.068534 2.723086 2.165616 3.400137 4.583156 16 H 4.593221 3.405909 2.191723 2.833844 4.240624 17 S 4.677677 3.845058 2.712263 2.712263 3.845057 18 O 4.525743 3.942657 3.230120 3.230120 3.942657 19 O 6.044202 5.104444 3.880926 3.880926 5.104445 6 7 8 9 10 6 C 0.000000 7 H 2.169926 0.000000 8 H 3.425790 2.492955 0.000000 9 H 2.147058 4.307439 4.996544 0.000000 10 H 1.089245 2.469548 4.307439 2.492955 0.000000 11 C 3.740807 5.314774 4.594675 2.742264 4.639982 12 H 4.068534 5.904476 5.518154 2.522346 4.791389 13 H 4.593221 6.013985 4.964614 3.651634 5.529609 14 C 4.227657 4.639982 2.742264 4.594675 5.314774 15 H 4.840313 4.791389 2.522346 5.518154 5.904476 16 H 4.932227 5.529609 3.651634 4.964614 6.013986 17 S 4.677677 5.643099 4.351739 4.351738 5.643098 18 O 4.525743 5.356069 4.437168 4.437168 5.356068 19 O 6.044202 7.016107 5.493482 5.493483 7.016107 11 12 13 14 15 11 C 0.000000 12 H 1.085444 0.000000 13 H 1.089127 1.787246 0.000000 14 C 2.720086 3.780400 2.710147 0.000000 15 H 3.780400 4.820891 3.756261 1.085444 0.000000 16 H 2.710147 3.756261 2.264156 1.089127 1.787246 17 S 2.195329 2.824687 2.520962 2.195329 2.824687 18 O 3.088204 3.472681 3.741520 3.088204 3.472681 19 O 2.982700 3.467564 2.840397 2.982699 3.467563 16 17 18 19 16 H 0.000000 17 S 2.520962 0.000000 18 O 3.741520 1.437045 0.000000 19 O 2.840396 1.435677 2.531491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970751 0.7112007 0.6628463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441394840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113507782712E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001875339 -0.003932410 -0.000336918 2 6 -0.003193714 -0.001030089 -0.004306149 3 6 0.005337207 -0.003364246 0.005966993 4 6 0.005337204 0.003364245 0.005967001 5 6 -0.003193708 0.001030088 -0.004306158 6 6 0.001875342 0.003932404 -0.000336914 7 1 -0.000156601 0.000101699 0.000057231 8 1 -0.000120065 -0.000113039 -0.000077605 9 1 -0.000120064 0.000113037 -0.000077607 10 1 -0.000156602 -0.000101699 0.000057231 11 6 -0.026660474 0.018194838 0.023647548 12 1 -0.001733179 0.001465409 0.002262647 13 1 0.002147034 -0.001457012 -0.001319577 14 6 -0.026660465 -0.018194871 0.023647522 15 1 -0.001733181 -0.001465413 0.002262645 16 1 0.002147039 0.001457015 -0.001319580 17 16 0.039881420 0.000000152 -0.043710577 18 8 -0.001614082 -0.000000046 -0.011201957 19 8 0.006741551 -0.000000062 0.003124223 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710577 RMS 0.011217753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699542 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901855 0.711143 0.425242 2 6 0 1.834075 1.409023 -0.092469 3 6 0 0.720572 0.711099 -0.647080 4 6 0 0.720572 -0.711099 -0.647080 5 6 0 1.834075 -1.409023 -0.092469 6 6 0 2.901855 -0.711143 0.425242 7 1 0 3.757635 1.235408 0.848523 8 1 0 1.821431 2.497652 -0.084143 9 1 0 1.821431 -2.497652 -0.084143 10 1 0 3.757635 -1.235408 0.848523 11 6 0 -0.535324 -1.350728 -0.926172 12 1 0 -0.636536 -2.401533 -0.671461 13 1 0 -1.051985 -1.140732 -1.862901 14 6 0 -0.535324 1.350728 -0.926171 15 1 0 -0.636537 2.401533 -0.671460 16 1 0 -1.051985 1.140733 -1.862900 17 16 0 -1.712754 -0.000001 0.291439 18 8 0 -1.384196 0.000000 1.692452 19 8 0 -3.066590 0.000001 -0.190647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376668 0.000000 3 C 2.430611 1.426387 0.000000 4 C 2.816139 2.458129 1.422198 0.000000 5 C 2.429668 2.818047 2.458129 1.426387 0.000000 6 C 1.422286 2.429668 2.816139 2.430611 1.376668 7 H 1.089210 2.148416 3.425708 3.905057 3.402729 8 H 2.149047 1.088734 2.172686 3.438731 3.906705 9 H 3.423910 3.906705 3.438731 2.172686 1.088734 10 H 2.168084 3.402729 3.905056 3.425708 2.148416 11 C 4.229874 3.731667 2.430288 1.436765 2.512471 12 H 4.838566 4.578154 3.395706 2.167927 2.724744 13 H 4.929289 4.238517 2.837157 2.191977 3.396432 14 C 3.748278 2.512471 1.436765 2.430288 3.731667 15 H 4.071902 2.724743 2.167927 3.395706 4.578154 16 H 4.588354 3.396432 2.191977 2.837157 4.238517 17 S 4.671001 3.835718 2.703249 2.703249 3.835717 18 O 4.525681 3.940629 3.226317 3.226317 3.940629 19 O 6.042133 5.100147 3.880282 3.880282 5.100147 6 7 8 9 10 6 C 0.000000 7 H 2.168084 0.000000 8 H 3.423910 2.492391 0.000000 9 H 2.149047 4.307492 4.995305 0.000000 10 H 1.089210 2.470815 4.307492 2.492391 0.000000 11 C 3.748278 5.316685 4.590571 2.752952 4.646756 12 H 4.071903 5.903087 5.512583 2.528989 4.793635 13 H 4.588354 6.010849 4.965717 3.641666 5.522067 14 C 4.229874 4.646756 2.752952 4.590571 5.316685 15 H 4.838566 4.793635 2.528989 5.512582 5.903086 16 H 4.929289 5.522067 3.641666 4.965717 6.010849 17 S 4.671001 5.635755 4.343938 4.343938 5.635755 18 O 4.525681 5.355080 4.435156 4.435156 5.355080 19 O 6.042134 7.012571 5.490206 5.490206 7.012571 11 12 13 14 15 11 C 0.000000 12 H 1.085962 0.000000 13 H 1.090182 1.783745 0.000000 14 C 2.701456 3.762258 2.711416 0.000000 15 H 3.762258 4.803067 3.760289 1.085962 0.000000 16 H 2.711416 3.760289 2.281465 1.090182 1.783745 17 S 2.166422 2.802281 2.525681 2.166422 2.802282 18 O 3.066307 3.451730 3.748622 3.066307 3.451729 19 O 2.961886 3.450175 2.855930 2.961885 3.450173 16 17 18 19 16 H 0.000000 17 S 2.525681 0.000000 18 O 3.748622 1.439023 0.000000 19 O 2.855929 1.437107 2.525175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129703 0.7129252 0.6641721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311291573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167587574712E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002022332 -0.004040540 -0.000539476 2 6 -0.003234516 -0.000913296 -0.004675582 3 6 0.004760287 -0.002625869 0.006790234 4 6 0.004760280 0.002625867 0.006790242 5 6 -0.003234508 0.000913292 -0.004675588 6 6 0.002022333 0.004040535 -0.000539474 7 1 -0.000171437 0.000118006 0.000063798 8 1 -0.000109147 -0.000101950 -0.000081723 9 1 -0.000109146 0.000101950 -0.000081725 10 1 -0.000171437 -0.000118007 0.000063799 11 6 -0.028552358 0.020153817 0.026177889 12 1 -0.001953181 0.001622449 0.002524144 13 1 0.002184240 -0.001573360 -0.001109968 14 6 -0.028552348 -0.020153851 0.026177861 15 1 -0.001953181 -0.001622452 0.002524144 16 1 0.002184244 0.001573362 -0.001109974 17 16 0.043584228 0.000000157 -0.048331913 18 8 -0.001409260 -0.000000047 -0.013113123 19 8 0.007932575 -0.000000063 0.003146435 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331913 RMS 0.012281433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792302 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902792 0.709310 0.424944 2 6 0 1.832609 1.408647 -0.094649 3 6 0 0.722584 0.710041 -0.643823 4 6 0 0.722584 -0.710041 -0.643823 5 6 0 1.832609 -1.408646 -0.094649 6 6 0 2.902792 -0.709310 0.424944 7 1 0 3.756688 1.236075 0.848865 8 1 0 1.820898 2.497152 -0.084602 9 1 0 1.820898 -2.497152 -0.084602 10 1 0 3.756687 -1.236075 0.848865 11 6 0 -0.548550 -1.341270 -0.913782 12 1 0 -0.647584 -2.392460 -0.657176 13 1 0 -1.040651 -1.149297 -1.868836 14 6 0 -0.548550 1.341271 -0.913782 15 1 0 -0.647585 2.392460 -0.657175 16 1 0 -1.040652 1.149298 -1.868836 17 16 0 -1.705093 0.000000 0.282894 18 8 0 -1.384624 0.000000 1.687684 19 8 0 -3.063706 0.000001 -0.189595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379979 0.000000 3 C 2.428080 1.421899 0.000000 4 C 2.812495 2.454096 1.420083 0.000000 5 C 2.429199 2.817293 2.454095 1.421899 0.000000 6 C 1.418620 2.429199 2.812495 2.428080 1.379979 7 H 1.089187 2.149902 3.422077 3.901445 3.403947 8 H 2.150933 1.088615 2.170895 3.435857 3.905829 9 H 3.422212 3.905829 3.435857 2.170895 1.088615 10 H 2.166419 3.403947 3.901445 3.422077 2.149902 11 C 4.231883 3.728665 2.428279 1.444683 2.519015 12 H 4.837059 4.573424 3.391615 2.169809 2.726845 13 H 4.926114 4.236324 2.840211 2.191484 3.386831 14 C 3.755440 2.519015 1.444683 2.428279 3.728665 15 H 4.075433 2.726845 2.169809 3.391615 4.573424 16 H 4.583205 3.386831 2.191484 2.840211 4.236324 17 S 4.664323 3.826507 2.693803 2.693803 3.826507 18 O 4.525436 3.938474 3.221864 3.221864 3.938474 19 O 6.039857 5.095801 3.878978 3.878978 5.095802 6 7 8 9 10 6 C 0.000000 7 H 2.166419 0.000000 8 H 3.422212 2.491778 0.000000 9 H 2.150933 4.307625 4.994305 0.000000 10 H 1.089187 2.472151 4.307625 2.491778 0.000000 11 C 3.755440 5.318337 4.586427 2.763673 4.653285 12 H 4.075433 5.901868 5.507228 2.536179 4.796144 13 H 4.583205 6.007526 4.966744 3.631621 5.514335 14 C 4.231883 4.653285 2.763673 4.586427 5.318337 15 H 4.837058 4.796144 2.536179 5.507227 5.901867 16 H 4.926114 5.514335 3.631621 4.966745 6.007526 17 S 4.664323 5.628433 4.336293 4.336292 5.628432 18 O 4.525436 5.353931 4.433073 4.433073 5.353931 19 O 6.039858 7.008855 5.486906 5.486907 7.008855 11 12 13 14 15 11 C 0.000000 12 H 1.086579 0.000000 13 H 1.091396 1.779909 0.000000 14 C 2.682541 3.743848 2.712419 0.000000 15 H 3.743848 4.784920 3.763863 1.086579 0.000000 16 H 2.712420 3.763863 2.298594 1.091396 1.779909 17 S 2.137435 2.779554 2.528301 2.137435 2.779554 18 O 3.043953 3.430082 3.753403 3.043953 3.430081 19 O 2.940997 3.432222 2.869405 2.940996 3.432220 16 17 18 19 16 H 0.000000 17 S 2.528301 0.000000 18 O 3.753403 1.440880 0.000000 19 O 2.869404 1.438428 2.518629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292407 0.7147209 0.6655043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9313764891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225342463257E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002066112 -0.003915224 -0.000787795 2 6 -0.003109468 -0.000716131 -0.004839260 3 6 0.003807629 -0.001820606 0.007448835 4 6 0.003807622 0.001820602 0.007448846 5 6 -0.003109461 0.000716127 -0.004839268 6 6 0.002066113 0.003915220 -0.000787796 7 1 -0.000177268 0.000129047 0.000061817 8 1 -0.000090185 -0.000083050 -0.000088608 9 1 -0.000090184 0.000083050 -0.000088609 10 1 -0.000177267 -0.000129047 0.000061818 11 6 -0.029308266 0.021372419 0.027903042 12 1 -0.002123387 0.001728442 0.002732977 13 1 0.002087835 -0.001617172 -0.000798793 14 6 -0.029308254 -0.021372451 0.027903012 15 1 -0.002123389 -0.001728445 0.002732977 16 1 0.002087839 0.001617171 -0.000798797 17 16 0.045813517 0.000000164 -0.051467355 18 8 -0.001062818 -0.000000049 -0.014787101 19 8 0.008943280 -0.000000067 0.002990058 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467355 RMS 0.012940270 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171070 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903699 0.707632 0.424538 2 6 0 1.831272 1.408380 -0.096792 3 6 0 0.724053 0.709373 -0.640413 4 6 0 0.724053 -0.709373 -0.640413 5 6 0 1.831272 -1.408380 -0.096792 6 6 0 2.903699 -0.707632 0.424538 7 1 0 3.755761 1.236765 0.849163 8 1 0 1.820491 2.496778 -0.085093 9 1 0 1.820491 -2.496778 -0.085093 10 1 0 3.755761 -1.236765 0.849163 11 6 0 -0.561470 -1.331734 -0.901200 12 1 0 -0.659027 -2.383251 -0.642396 13 1 0 -1.030414 -1.157691 -1.872722 14 6 0 -0.561470 1.331734 -0.901199 15 1 0 -0.659027 2.383251 -0.642395 16 1 0 -1.030415 1.157691 -1.872721 17 16 0 -1.697421 0.000000 0.274221 18 8 0 -1.384903 0.000000 1.682561 19 8 0 -3.060614 0.000001 -0.188655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.425898 1.417769 0.000000 4 C 2.809427 2.450783 1.418746 0.000000 5 C 2.428866 2.816761 2.450783 1.417769 0.000000 6 C 1.415264 2.428866 2.809427 2.425898 1.383088 7 H 1.089173 2.151265 3.418806 3.898403 3.405185 8 H 2.152698 1.088514 2.169187 3.433651 3.905191 9 H 3.420718 3.905191 3.433651 2.169187 1.088514 10 H 2.164947 3.405185 3.898403 3.418806 2.151265 11 C 4.233673 3.725657 2.426252 1.451865 2.525503 12 H 4.835795 4.568998 3.387807 2.171355 2.729404 13 H 4.922812 4.234135 2.843003 2.190372 3.377281 14 C 3.762244 2.525503 1.451865 2.426252 3.725656 15 H 4.079100 2.729404 2.171355 3.387807 4.568997 16 H 4.577904 3.377280 2.190372 2.843004 4.234135 17 S 4.657644 3.817442 2.683897 2.683897 3.817442 18 O 4.524982 3.936167 3.216693 3.216693 3.936167 19 O 6.037365 5.091417 3.876984 3.876984 5.091417 6 7 8 9 10 6 C 0.000000 7 H 2.164947 0.000000 8 H 3.420718 2.491133 0.000000 9 H 2.152698 4.307836 4.993557 0.000000 10 H 1.089173 2.473529 4.307836 2.491133 0.000000 11 C 3.762244 5.319722 4.582278 2.774364 4.659536 12 H 4.079100 5.900815 5.502116 2.543911 4.798909 13 H 4.577904 6.004128 4.967738 3.621662 5.506577 14 C 4.233673 4.659536 2.774364 4.582278 5.319722 15 H 4.835795 4.798909 2.543911 5.502116 5.900814 16 H 4.922812 5.506577 3.621661 4.967738 6.004128 17 S 4.657643 5.621152 4.328824 4.328823 5.621152 18 O 4.524982 5.352622 4.430920 4.430919 5.352622 19 O 6.037365 7.004972 5.483595 5.483595 7.004972 11 12 13 14 15 11 C 0.000000 12 H 1.087283 0.000000 13 H 1.092728 1.775846 0.000000 14 C 2.663468 3.725266 2.713116 0.000000 15 H 3.725266 4.766502 3.766948 1.087283 0.000000 16 H 2.713116 3.766948 2.315382 1.092728 1.775846 17 S 2.108439 2.756507 2.528736 2.108439 2.756507 18 O 3.021155 3.407668 3.755788 3.021155 3.407668 19 O 2.920096 3.413707 2.880632 2.920095 3.413705 16 17 18 19 16 H 0.000000 17 S 2.528736 0.000000 18 O 3.755788 1.442599 0.000000 19 O 2.880631 1.439635 2.511864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458938 0.7165925 0.6668425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2452934338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285043884379E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002025646 -0.003628726 -0.001069492 2 6 -0.002884676 -0.000473041 -0.004838770 3 6 0.002666187 -0.001091155 0.007977297 4 6 0.002666180 0.001091148 0.007977307 5 6 -0.002884670 0.000473035 -0.004838779 6 6 0.002025646 0.003628724 -0.001069491 7 1 -0.000175237 0.000134476 0.000051078 8 1 -0.000066995 -0.000059789 -0.000099403 9 1 -0.000066994 0.000059789 -0.000099405 10 1 -0.000175237 -0.000134476 0.000051078 11 6 -0.029159549 0.021878848 0.028907403 12 1 -0.002239417 0.001783727 0.002891661 13 1 0.001892969 -0.001608225 -0.000442666 14 6 -0.029159536 -0.021878878 0.028907371 15 1 -0.002239419 -0.001783730 0.002891662 16 1 0.001892972 0.001608225 -0.000442670 17 16 0.046738359 0.000000169 -0.053242531 18 8 -0.000600489 -0.000000050 -0.016183952 19 8 0.009744259 -0.000000070 0.002672303 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242531 RMS 0.013247590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670665 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.904564 0.706119 0.424007 2 6 0 1.830059 1.408228 -0.098887 3 6 0 0.724989 0.709008 -0.636826 4 6 0 0.724989 -0.709008 -0.636826 5 6 0 1.830059 -1.408227 -0.098887 6 6 0 2.904564 -0.706119 0.424007 7 1 0 3.754871 1.237463 0.849380 8 1 0 1.820210 2.496532 -0.085648 9 1 0 1.820209 -2.496532 -0.085648 10 1 0 3.754870 -1.237463 0.849381 11 6 0 -0.574058 -1.322196 -0.888427 12 1 0 -0.670835 -2.373951 -0.627037 13 1 0 -1.021412 -1.165895 -1.874628 14 6 0 -0.574058 1.322196 -0.888427 15 1 0 -0.670835 2.373950 -0.627035 16 1 0 -1.021413 1.165896 -1.874627 17 16 0 -1.689756 0.000000 0.265429 18 8 0 -1.385012 0.000000 1.677070 19 8 0 -3.057322 0.000001 -0.187851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385978 0.000000 3 C 2.424030 1.414024 0.000000 4 C 2.806866 2.448111 1.418017 0.000000 5 C 2.428670 2.816455 2.448111 1.414024 0.000000 6 C 1.412238 2.428670 2.806866 2.424030 1.385978 7 H 1.089169 2.152503 3.415882 3.895862 3.406433 8 H 2.154333 1.088430 2.167613 3.432025 3.904794 9 H 3.419437 3.904794 3.432025 2.167613 1.088430 10 H 2.163671 3.406433 3.895862 3.415882 2.152503 11 C 4.235252 3.722683 2.424174 1.458364 2.531907 12 H 4.834770 4.564897 3.384237 2.172661 2.732405 13 H 4.919497 4.232051 2.845582 2.188794 3.367918 14 C 3.768666 2.531907 1.458364 2.424174 3.722683 15 H 4.082871 2.732405 2.172661 3.384236 4.564897 16 H 4.572571 3.367918 2.188794 2.845582 4.232051 17 S 4.650971 3.808534 2.673528 2.673528 3.808534 18 O 4.524294 3.933676 3.210749 3.210749 3.933676 19 O 6.034655 5.086994 3.874293 3.874293 5.086995 6 7 8 9 10 6 C 0.000000 7 H 2.163671 0.000000 8 H 3.419437 2.490471 0.000000 9 H 2.154333 4.308121 4.993064 0.000000 10 H 1.089169 2.474925 4.308121 2.490471 0.000000 11 C 3.768666 5.320850 4.578172 2.784966 4.665488 12 H 4.082871 5.899914 5.497272 2.552142 4.801904 13 H 4.572571 6.000769 4.968766 3.611905 5.498929 14 C 4.235252 4.665488 2.784966 4.578171 5.320850 15 H 4.834770 4.801904 2.552142 5.497272 5.899914 16 H 4.919497 5.498929 3.611905 4.968766 6.000769 17 S 4.650971 5.613936 4.321549 4.321549 5.613935 18 O 4.524294 5.351147 4.428690 4.428689 5.351147 19 O 6.034655 7.000937 5.480276 5.480277 7.000938 11 12 13 14 15 11 C 0.000000 12 H 1.088062 0.000000 13 H 1.094142 1.771662 0.000000 14 C 2.644392 3.706641 2.713543 0.000000 15 H 3.706641 4.747901 3.769602 1.088062 0.000000 16 H 2.713543 3.769602 2.331791 1.094142 1.771662 17 S 2.079511 2.733191 2.527021 2.079511 2.733191 18 O 2.997937 3.384464 3.755805 2.997936 3.384463 19 O 2.899243 3.394679 2.889542 2.899242 3.394678 16 17 18 19 16 H 0.000000 17 S 2.527021 0.000000 18 O 3.755805 1.444161 0.000000 19 O 2.889541 1.440728 2.504905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629209 0.7185425 0.6681850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727288804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345237190759E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001919481 -0.003243995 -0.001373403 2 6 -0.002612705 -0.000213732 -0.004712979 3 6 0.001475539 -0.000502633 0.008403343 4 6 0.001475532 0.000502627 0.008403353 5 6 -0.002612699 0.000213726 -0.004712987 6 6 0.001919481 0.003243993 -0.001373403 7 1 -0.000166684 0.000134459 0.000031772 8 1 -0.000042753 -0.000035009 -0.000114547 9 1 -0.000042752 0.000035009 -0.000114548 10 1 -0.000166684 -0.000134459 0.000031772 11 6 -0.028300285 0.021715138 0.029268414 12 1 -0.002299355 0.001790145 0.003003158 13 1 0.001634790 -0.001566426 -0.000084473 14 6 -0.028300272 -0.021715166 0.029268383 15 1 -0.002299356 -0.001790148 0.003003157 16 1 0.001634794 0.001566426 -0.000084476 17 16 0.046511483 0.000000162 -0.053776764 18 8 -0.000045540 -0.000000048 -0.017274496 19 8 0.010317983 -0.000000069 0.002208724 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776764 RMS 0.013248672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284502 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905382 0.704771 0.423331 2 6 0 1.828957 1.408187 -0.100930 3 6 0 0.725411 0.708871 -0.633025 4 6 0 0.725412 -0.708871 -0.633025 5 6 0 1.828957 -1.408187 -0.100930 6 6 0 2.905382 -0.704771 0.423331 7 1 0 3.754028 1.238156 0.849477 8 1 0 1.820049 2.496411 -0.086302 9 1 0 1.820049 -2.496411 -0.086302 10 1 0 3.754028 -1.238156 0.849477 11 6 0 -0.586295 -1.312745 -0.875466 12 1 0 -0.682961 -2.364618 -0.611016 13 1 0 -1.013720 -1.173951 -1.874667 14 6 0 -0.586295 1.312745 -0.875465 15 1 0 -0.682961 2.364617 -0.611015 16 1 0 -1.013720 1.173952 -1.874666 17 16 0 -1.682118 0.000000 0.256532 18 8 0 -1.384925 0.000000 1.671201 19 8 0 -3.053835 0.000001 -0.187213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388645 0.000000 3 C 2.422432 1.410666 0.000000 4 C 2.804736 2.445991 1.417742 0.000000 5 C 2.428607 2.816374 2.445991 1.410666 0.000000 6 C 1.409542 2.428607 2.804736 2.422432 1.388645 7 H 1.089174 2.153621 3.413278 3.893744 3.407683 8 H 2.155841 1.088359 2.166203 3.430885 3.904636 9 H 3.418368 3.904636 3.430885 2.166203 1.088359 10 H 2.162583 3.407683 3.893744 3.413278 2.153621 11 C 4.236633 3.719787 2.422041 1.464246 2.538200 12 H 4.833966 4.561137 3.380877 2.173820 2.735814 13 H 4.916274 4.230176 2.848030 2.186905 3.358842 14 C 3.774694 2.538200 1.464246 2.422041 3.719787 15 H 4.086706 2.735814 2.173820 3.380877 4.561137 16 H 4.567306 3.358842 2.186905 2.848030 4.230176 17 S 4.644317 3.799792 2.662707 2.662707 3.799791 18 O 4.523342 3.930964 3.203978 3.203978 3.930964 19 O 6.031728 5.082528 3.870911 3.870911 5.082529 6 7 8 9 10 6 C 0.000000 7 H 2.162583 0.000000 8 H 3.418368 2.489812 0.000000 9 H 2.155841 4.308474 4.992822 0.000000 10 H 1.089174 2.476312 4.308474 2.489812 0.000000 11 C 3.774694 5.321741 4.574160 2.795414 4.671123 12 H 4.086706 5.899143 5.492721 2.560810 4.805083 13 H 4.567306 5.997553 4.969915 3.602415 5.491493 14 C 4.236632 4.671123 2.795414 4.574160 5.321741 15 H 4.833966 4.805083 2.560811 5.492721 5.899142 16 H 4.916274 5.491493 3.602415 4.969915 5.997553 17 S 4.644317 5.606808 4.314485 4.314484 5.606808 18 O 4.523342 5.349496 4.426369 4.426369 5.349495 19 O 6.031728 6.996768 5.476951 5.476952 6.996768 11 12 13 14 15 11 C 0.000000 12 H 1.088905 0.000000 13 H 1.095608 1.767456 0.000000 14 C 2.625489 3.688126 2.713807 0.000000 15 H 3.688126 4.729235 3.771960 1.088905 0.000000 16 H 2.713807 3.771960 2.347902 1.095608 1.767456 17 S 2.050742 2.709681 2.523276 2.050743 2.709681 18 O 2.974327 3.360459 3.753549 2.974327 3.360458 19 O 2.878497 3.375215 2.896158 2.878496 3.375213 16 17 18 19 16 H 0.000000 17 S 2.523276 0.000000 18 O 3.753549 1.445549 0.000000 19 O 2.896157 1.441707 2.497792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803018 0.7205731 0.6695293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9131908226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404677812034E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764097 -0.002810164 -0.001689802 2 6 -0.002330564 0.000038820 -0.004493265 3 6 0.000329361 -0.000068649 0.008744385 4 6 0.000329355 0.000068641 0.008744393 5 6 -0.002330558 -0.000038825 -0.004493272 6 6 0.001764097 0.002810161 -0.001689802 7 1 -0.000152801 0.000129482 0.000004219 8 1 -0.000019760 -0.000010804 -0.000133919 9 1 -0.000019759 0.000010804 -0.000133921 10 1 -0.000152800 -0.000129482 0.000004219 11 6 -0.026876886 0.020926115 0.029047697 12 1 -0.002303105 0.001750297 0.003070386 13 1 0.001344457 -0.001509088 0.000246345 14 6 -0.026876870 -0.020926138 0.029047666 15 1 -0.002303104 -0.001750299 0.003070385 16 1 0.001344459 0.001509088 0.000246343 17 16 0.045255775 0.000000157 -0.053170403 18 8 0.000580768 -0.000000047 -0.018035463 19 8 0.010653839 -0.000000068 0.001613810 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170403 RMS 0.012978459 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= -0.0000955258 Current lowest Hessian eigenvalue = 0.0004005782 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994493 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906147 0.703584 0.422487 2 6 0 1.827947 1.408256 -0.102921 3 6 0 0.725341 0.708899 -0.628965 4 6 0 0.725341 -0.708899 -0.628965 5 6 0 1.827947 -1.408256 -0.102921 6 6 0 2.906147 -0.703584 0.422487 7 1 0 3.753246 1.238833 0.849404 8 1 0 1.820000 2.496412 -0.087092 9 1 0 1.820000 -2.496412 -0.087092 10 1 0 3.753245 -1.238833 0.849405 11 6 0 -0.598166 -1.303482 -0.862317 12 1 0 -0.695344 -2.355319 -0.594234 13 1 0 -1.007360 -1.181955 -1.872970 14 6 0 -0.598166 1.303482 -0.862316 15 1 0 -0.695345 2.355319 -0.594233 16 1 0 -1.007360 1.181956 -1.872969 17 16 0 -1.674531 0.000000 0.247545 18 8 0 -1.384612 0.000000 1.664942 19 8 0 -3.050164 0.000001 -0.186779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391090 0.000000 3 C 2.421052 1.407680 0.000000 4 C 2.802958 2.444343 1.417799 0.000000 5 C 2.428670 2.816513 2.444343 1.407680 0.000000 6 C 1.407168 2.428670 2.802958 2.421052 1.391090 7 H 1.089186 2.154623 3.410955 3.891972 3.408926 8 H 2.157225 1.088300 2.164973 3.430150 3.904709 9 H 3.417508 3.904709 3.430150 2.164973 1.088300 10 H 2.161670 3.408926 3.891972 3.410955 2.154623 11 C 4.237835 3.717019 2.419876 1.469575 2.544344 12 H 4.833358 4.557728 3.377719 2.174914 2.739583 13 H 4.913239 4.228621 2.850461 2.184853 3.350112 14 C 3.780318 2.544344 1.469575 2.419876 3.717019 15 H 4.090561 2.739583 2.174914 3.377719 4.557728 16 H 4.562181 3.350112 2.184853 2.850462 4.228621 17 S 4.637698 3.791223 2.651451 2.651451 3.791222 18 O 4.522094 3.927985 3.196318 3.196318 3.927985 19 O 6.028588 5.078010 3.866846 3.866846 5.078010 6 7 8 9 10 6 C 0.000000 7 H 2.161670 0.000000 8 H 3.417508 2.489171 0.000000 9 H 2.157225 4.308889 4.992825 0.000000 10 H 1.089186 2.477666 4.308889 2.489171 0.000000 11 C 3.780318 5.322418 4.570306 2.805634 4.676425 12 H 4.090561 5.898472 5.488483 2.569836 4.808387 13 H 4.562181 5.994573 4.971289 3.593205 5.484334 14 C 4.237834 4.676425 2.805634 4.570306 5.322418 15 H 4.833357 4.808387 2.569836 5.488483 5.898472 16 H 4.913239 5.484334 3.593205 4.971289 5.994573 17 S 4.637698 5.599795 4.307645 4.307645 5.599795 18 O 4.522094 5.347653 4.423939 4.423939 5.347653 19 O 6.028588 6.992479 5.473619 5.473619 6.992479 11 12 13 14 15 11 C 0.000000 12 H 1.089805 0.000000 13 H 1.097100 1.763321 0.000000 14 C 2.606963 3.669896 2.714084 0.000000 15 H 3.669896 4.710638 3.774232 1.089805 0.000000 16 H 2.714085 3.774232 2.363911 1.097100 1.763321 17 S 2.022231 2.686061 2.517681 2.022231 2.686061 18 O 2.950356 3.335640 3.749154 2.950356 3.335639 19 O 2.857920 3.355403 2.900570 2.857919 3.355401 16 17 18 19 16 H 0.000000 17 S 2.517681 0.000000 18 O 3.749154 1.446744 0.000000 19 O 2.900569 1.442568 2.490569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980061 0.7226864 0.6708716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659502160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462274624483E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001574089 -0.002363579 -0.002010044 2 6 -0.002062029 0.000268196 -0.004203181 3 6 -0.000713446 0.000224699 0.009008279 4 6 -0.000713452 -0.000224707 0.009008287 5 6 -0.002062024 -0.000268201 -0.004203188 6 6 0.001574089 0.002363577 -0.002010046 7 1 -0.000134534 0.000120183 -0.000031257 8 1 0.000000536 0.000011417 -0.000156949 9 1 0.000000537 -0.000011417 -0.000156950 10 1 -0.000134534 -0.000120183 -0.000031258 11 6 -0.024996314 0.019556354 0.028292428 12 1 -0.002251717 0.001667238 0.003095817 13 1 0.001048000 -0.001450154 0.000531059 14 6 -0.024996298 -0.019556373 0.028292398 15 1 -0.002251716 -0.001667240 0.003095815 16 1 0.001048002 0.001450153 0.000531057 17 16 0.043067729 0.000000149 -0.051507517 18 8 0.001258131 -0.000000045 -0.018446522 19 8 0.010744951 -0.000000067 0.000901774 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507517 RMS 0.012463977 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93120 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906853 0.702549 0.421447 2 6 0 1.827010 1.408432 -0.104860 3 6 0 0.724793 0.709044 -0.624589 4 6 0 0.724794 -0.709044 -0.624589 5 6 0 1.827010 -1.408432 -0.104861 6 6 0 2.906853 -0.702549 0.421447 7 1 0 3.752539 1.239481 0.849103 8 1 0 1.820054 2.496532 -0.088063 9 1 0 1.820054 -2.496532 -0.088063 10 1 0 3.752539 -1.239481 0.849103 11 6 0 -0.609651 -1.294527 -0.848977 12 1 0 -0.707916 -2.346133 -0.576561 13 1 0 -1.002312 -1.190065 -1.869668 14 6 0 -0.609651 1.294527 -0.848976 15 1 0 -0.707917 2.346133 -0.576560 16 1 0 -1.002312 1.190065 -1.869667 17 16 0 -1.667026 0.000000 0.238484 18 8 0 -1.384032 0.000000 1.658279 19 8 0 -3.046315 0.000001 -0.186599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.419838 1.405042 0.000000 4 C 2.801459 2.443093 1.418088 0.000000 5 C 2.428847 2.816864 2.443093 1.405042 0.000000 6 C 1.405097 2.428847 2.801459 2.419838 1.393317 7 H 1.089206 2.155516 3.408867 3.890470 3.410154 8 H 2.158496 1.088252 2.163924 3.429748 3.905006 9 H 3.416847 3.905006 3.429748 2.163924 1.088252 10 H 2.160915 3.410154 3.890470 3.408867 2.155516 11 C 4.238878 3.714433 2.417724 1.474409 2.550294 12 H 4.832912 4.554680 3.374770 2.176011 2.743654 13 H 4.910475 4.227504 2.853021 2.182772 3.341750 14 C 3.785527 2.550294 1.474409 2.417724 3.714433 15 H 4.094380 2.743654 2.176011 3.374770 4.554680 16 H 4.557242 3.341750 2.182772 2.853021 4.227505 17 S 4.631136 3.782837 2.639781 2.639781 3.782837 18 O 4.520511 3.924683 3.187691 3.187691 3.924682 19 O 6.025239 5.073427 3.862103 3.862103 5.073427 6 7 8 9 10 6 C 0.000000 7 H 2.160915 0.000000 8 H 3.416847 2.488564 0.000000 9 H 2.158496 4.309358 4.993063 0.000000 10 H 1.089206 2.478962 4.309358 2.488564 0.000000 11 C 3.785527 5.322910 4.566682 2.815541 4.681368 12 H 4.094380 5.897865 5.484585 2.579125 4.811742 13 H 4.557242 5.991912 4.973013 3.584233 5.477478 14 C 4.238878 4.681368 2.815542 4.566682 5.322910 15 H 4.832912 4.811741 2.579125 5.484584 5.897864 16 H 4.910475 5.477478 3.584232 4.973014 5.991912 17 S 4.631136 5.592929 4.301051 4.301050 5.592929 18 O 4.520511 5.345600 4.421375 4.421374 5.345599 19 O 6.025239 6.988090 5.470277 5.470277 6.988090 11 12 13 14 15 11 C 0.000000 12 H 1.090753 0.000000 13 H 1.098593 1.759343 0.000000 14 C 2.589054 3.652160 2.714625 0.000000 15 H 3.652160 4.692266 3.776704 1.090753 0.000000 16 H 2.714625 3.776704 2.380130 1.098593 1.759343 17 S 1.994094 2.662429 2.510459 1.994094 2.662429 18 O 2.926055 3.309982 3.742776 2.926054 3.309981 19 O 2.837583 3.335344 2.902917 2.837582 3.335343 16 17 18 19 16 H 0.000000 17 S 2.510459 0.000000 18 O 3.742776 1.447723 0.000000 19 O 2.902916 1.443306 2.483296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159914 0.7248860 0.6722070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300423397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517052948578E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362929 -0.001930335 -0.002326107 2 6 -0.001820978 0.000463632 -0.003859676 3 6 -0.001617453 0.000402959 0.009194941 4 6 -0.001617459 -0.000402967 0.009194947 5 6 -0.001820974 -0.000463637 -0.003859682 6 6 0.001362930 0.001930333 -0.002326109 7 1 -0.000112411 0.000107359 -0.000074254 8 1 0.000017390 0.000030556 -0.000182674 9 1 0.000017391 -0.000030556 -0.000182676 10 1 -0.000112411 -0.000107359 -0.000074254 11 6 -0.022738508 0.017652094 0.027040377 12 1 -0.002146867 0.001544368 0.003081155 13 1 0.000766435 -0.001400114 0.000758825 14 6 -0.022738492 -0.017652108 0.027040348 15 1 -0.002146865 -0.001544370 0.003081152 16 1 0.000766437 0.001400113 0.000758823 17 16 0.040026682 0.000000138 -0.048864013 18 8 0.001965948 -0.000000042 -0.018488451 19 8 0.010586276 -0.000000064 0.000087330 ------------------------------------------------------------------- Cartesian Forces: Max 0.048864013 RMS 0.011727964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17547 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907499 0.701655 0.420171 2 6 0 1.826122 1.408711 -0.106751 3 6 0 0.723778 0.709270 -0.619823 4 6 0 0.723778 -0.709270 -0.619823 5 6 0 1.826122 -1.408711 -0.106751 6 6 0 2.907499 -0.701655 0.420171 7 1 0 3.751927 1.240088 0.848494 8 1 0 1.820205 2.496766 -0.089268 9 1 0 1.820205 -2.496766 -0.089268 10 1 0 3.751927 -1.240088 0.848494 11 6 0 -0.620720 -1.286030 -0.835440 12 1 0 -0.720594 -2.337153 -0.557823 13 1 0 -0.998518 -1.198508 -1.864880 14 6 0 -0.620720 1.286030 -0.835439 15 1 0 -0.720594 2.337153 -0.557822 16 1 0 -0.998518 1.198509 -1.864879 17 16 0 -1.659643 0.000000 0.229368 18 8 0 -1.383134 0.000000 1.651193 19 8 0 -3.042299 0.000001 -0.186738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.418736 1.402720 0.000000 4 C 2.800167 2.442181 1.418539 0.000000 5 C 2.429129 2.817422 2.442181 1.402720 0.000000 6 C 1.403311 2.429129 2.800167 2.418736 1.395332 7 H 1.089233 2.156305 3.406965 3.889169 3.411357 8 H 2.159666 1.088211 2.163050 3.429622 3.905520 9 H 3.416378 3.905520 3.429621 2.163050 1.088211 10 H 2.160298 3.411357 3.889169 3.406965 2.156305 11 C 4.239786 3.712095 2.415654 1.478789 2.555988 12 H 4.832586 4.552003 3.372054 2.177168 2.747951 13 H 4.908060 4.226961 2.855886 2.180785 3.333736 14 C 3.790301 2.555988 1.478789 2.415654 3.712095 15 H 4.098095 2.747951 2.177168 3.372054 4.552002 16 H 4.552504 3.333735 2.180785 2.855886 4.226961 17 S 4.624664 3.774653 2.627715 2.627715 3.774653 18 O 4.518547 3.920989 3.177995 3.177995 3.920989 19 O 6.021690 5.068766 3.856677 3.856677 5.068766 6 7 8 9 10 6 C 0.000000 7 H 2.160298 0.000000 8 H 3.416378 2.488008 0.000000 9 H 2.159666 4.309875 4.993532 0.000000 10 H 1.089233 2.480176 4.309875 2.488008 0.000000 11 C 3.790301 5.323246 4.563379 2.825025 4.685913 12 H 4.098095 5.897273 5.481056 2.588567 4.815052 13 H 4.552504 5.989647 4.975243 3.575397 5.470910 14 C 4.239786 4.685913 2.825025 4.563379 5.323246 15 H 4.832586 4.815052 2.588567 5.481056 5.897273 16 H 4.908060 5.470909 3.575397 4.975244 5.989648 17 S 4.624664 5.586254 4.294731 4.294730 5.586254 18 O 4.518547 5.343313 4.418644 4.418644 5.343313 19 O 6.021690 6.983626 5.466926 5.466926 6.983626 11 12 13 14 15 11 C 0.000000 12 H 1.091744 0.000000 13 H 1.100063 1.755605 0.000000 14 C 2.572060 3.635175 2.715770 0.000000 15 H 3.635175 4.674306 3.779754 1.091744 0.000000 16 H 2.715771 3.779754 2.397017 1.100063 1.755605 17 S 1.966481 2.638895 2.501876 1.966481 2.638895 18 O 2.901463 3.283442 3.734584 2.901462 3.283442 19 O 2.817575 3.315163 2.903381 2.817575 3.315161 16 17 18 19 16 H 0.000000 17 S 2.501876 0.000000 18 O 3.734583 1.448462 0.000000 19 O 2.903380 1.443911 2.476049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341974 0.7271767 0.6735283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041586327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568140506795E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143857 -0.001528538 -0.002629944 2 6 -0.001613787 0.000618332 -0.003474486 3 6 -0.002361841 0.000494044 0.009297517 4 6 -0.002361846 -0.000494053 0.009297523 5 6 -0.001613782 -0.000618338 -0.003474492 6 6 0.001143857 0.001528536 -0.002629946 7 1 -0.000086709 0.000091801 -0.000124405 8 1 0.000030570 0.000046028 -0.000209738 9 1 0.000030571 -0.000046029 -0.000209740 10 1 -0.000086709 -0.000091801 -0.000124405 11 6 -0.020168920 0.015266929 0.025326686 12 1 -0.001990638 0.001385650 0.003027090 13 1 0.000516307 -0.001366059 0.000924434 14 6 -0.020168903 -0.015266938 0.025326659 15 1 -0.001990636 -0.001385651 0.003027086 16 1 0.000516308 0.001366057 0.000924432 17 16 0.036206894 0.000000128 -0.045318570 18 8 0.002681672 -0.000000039 -0.018142438 19 8 0.010173735 -0.000000061 -0.000813264 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318570 RMS 0.010792966 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908084 0.700892 0.418607 2 6 0 1.825258 1.409092 -0.108595 3 6 0 0.722290 0.709551 -0.614571 4 6 0 0.722290 -0.709551 -0.614571 5 6 0 1.825258 -1.409092 -0.108595 6 6 0 2.908084 -0.700892 0.418607 7 1 0 3.751442 1.240642 0.847465 8 1 0 1.820446 2.497113 -0.090769 9 1 0 1.820446 -2.497113 -0.090769 10 1 0 3.751442 -1.240642 0.847465 11 6 0 -0.631322 -1.278184 -0.821699 12 1 0 -0.733265 -2.328498 -0.537793 13 1 0 -0.995884 -1.207602 -1.858703 14 6 0 -0.631322 1.278184 -0.821699 15 1 0 -0.733265 2.328498 -0.537792 16 1 0 -0.995884 1.207603 -1.858702 17 16 0 -1.652439 0.000000 0.220219 18 8 0 -1.381849 0.000000 1.643661 19 8 0 -3.038128 0.000001 -0.187287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397140 0.000000 3 C 2.417691 1.400681 0.000000 4 C 2.799019 2.441557 1.419102 0.000000 5 C 2.429504 2.818184 2.441557 1.400681 0.000000 6 C 1.401785 2.429504 2.799019 2.417691 1.397140 7 H 1.089266 2.156991 3.405197 3.888003 3.412525 8 H 2.160748 1.088178 2.162335 3.429725 3.906249 9 H 3.416089 3.906249 3.429725 2.162335 1.088178 10 H 2.159798 3.412524 3.888003 3.405197 2.156991 11 C 4.240578 3.710089 2.413765 1.482738 2.561336 12 H 4.832321 4.549706 3.369611 2.178422 2.752373 13 H 4.906064 4.227152 2.859277 2.179000 3.326007 14 C 3.794605 2.561336 1.482738 2.413765 3.710089 15 H 4.101612 2.752373 2.178422 3.369611 4.549706 16 H 4.547952 3.326007 2.179000 2.859277 4.227152 17 S 4.618332 3.766701 2.615278 2.615278 3.766701 18 O 4.516141 3.916819 3.167092 3.167092 3.916819 19 O 6.017956 5.064015 3.850555 3.850555 5.064016 6 7 8 9 10 6 C 0.000000 7 H 2.159798 0.000000 8 H 3.416089 2.487518 0.000000 9 H 2.160748 4.310434 4.994226 0.000000 10 H 1.089266 2.481284 4.310434 2.487518 0.000000 11 C 3.794605 5.323459 4.560515 2.833939 4.690004 12 H 4.101612 5.896634 5.477937 2.598018 4.818191 13 H 4.547952 5.987850 4.978174 3.566531 5.464571 14 C 4.240578 4.690004 2.833940 4.560515 5.323459 15 H 4.832321 4.818191 2.598018 5.477936 5.896634 16 H 4.906064 5.464571 3.566531 4.978175 5.987850 17 S 4.618331 5.579835 4.288732 4.288731 5.579835 18 O 4.516141 5.340767 4.415712 4.415711 5.340767 19 O 6.017956 6.979123 5.463572 5.463573 6.979123 11 12 13 14 15 11 C 0.000000 12 H 1.092773 0.000000 13 H 1.101483 1.752193 0.000000 14 C 2.556369 3.619275 2.717980 0.000000 15 H 3.619275 4.656996 3.783884 1.092773 0.000000 16 H 2.717981 3.783884 2.415205 1.101483 1.752193 17 S 1.939595 2.615601 2.492245 1.939595 2.615600 18 O 2.876638 3.255964 3.724758 2.876637 3.255964 19 O 2.798026 3.295020 2.902188 2.798025 3.295018 16 17 18 19 16 H 0.000000 17 S 2.492245 0.000000 18 O 3.724758 1.448932 0.000000 19 O 2.902187 1.444366 2.468933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525331 0.7295641 0.6748245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863548356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614775452391E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930791 -0.001170147 -0.002913012 2 6 -0.001441056 0.000728255 -0.003055540 3 6 -0.002934023 0.000523629 0.009303007 4 6 -0.002934028 -0.000523637 0.009303012 5 6 -0.001441052 -0.000728261 -0.003055546 6 6 0.000930791 0.001170145 -0.002913014 7 1 -0.000057423 0.000074334 -0.000181187 8 1 0.000040177 0.000057420 -0.000236339 9 1 0.000040178 -0.000057420 -0.000236340 10 1 -0.000057423 -0.000074334 -0.000181188 11 6 -0.017351273 0.012472077 0.023192575 12 1 -0.001785652 0.001196112 0.002933131 13 1 0.000310245 -0.001351584 0.001026791 14 6 -0.017351257 -0.012472080 0.023192549 15 1 -0.001785650 -0.001196112 0.002933127 16 1 0.000310247 0.001351583 0.001026789 17 16 0.031693177 0.000000115 -0.040967053 18 8 0.003378348 -0.000000036 -0.017391338 19 8 0.009504882 -0.000000058 -0.001780426 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967053 RMS 0.009686272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615965 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908612 0.700248 0.416682 2 6 0 1.824389 1.409575 -0.110388 3 6 0 0.720311 0.709873 -0.608711 4 6 0 0.720311 -0.709873 -0.608711 5 6 0 1.824389 -1.409575 -0.110388 6 6 0 2.908612 -0.700248 0.416682 7 1 0 3.751132 1.241127 0.845859 8 1 0 1.820776 2.497573 -0.092645 9 1 0 1.820776 -2.497573 -0.092645 10 1 0 3.751132 -1.241127 0.845859 11 6 0 -0.641374 -1.271253 -0.807753 12 1 0 -0.745761 -2.320330 -0.516181 13 1 0 -0.994274 -1.217778 -1.851214 14 6 0 -0.641374 1.271253 -0.807753 15 1 0 -0.745761 2.320330 -0.516179 16 1 0 -0.994275 1.217778 -1.851214 17 16 0 -1.645501 0.000000 0.211072 18 8 0 -1.380087 0.000000 1.635665 19 8 0 -3.033827 0.000001 -0.188375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398745 0.000000 3 C 2.416647 1.398891 0.000000 4 C 2.797951 2.441183 1.419746 0.000000 5 C 2.429958 2.819150 2.441183 1.398891 0.000000 6 C 1.400496 2.429958 2.797951 2.416647 1.398745 7 H 1.089304 2.157573 3.403510 3.886907 3.413644 8 H 2.161754 1.088149 2.161763 3.430023 3.907190 9 H 3.415971 3.907190 3.430023 2.161763 1.088149 10 H 2.159391 3.413644 3.886907 3.403510 2.157573 11 C 4.241280 3.708523 2.412191 1.486254 2.566211 12 H 4.832035 4.547805 3.367500 2.179794 2.756776 13 H 4.904559 4.228277 2.863469 2.177518 3.318453 14 C 3.798380 2.566211 1.486254 2.412191 3.708523 15 H 4.104794 2.756776 2.179794 3.367500 4.547804 16 H 4.543535 3.318452 2.177518 2.863469 4.228277 17 S 4.612220 3.759039 2.602505 2.602505 3.759039 18 O 4.513226 3.912067 3.154809 3.154809 3.912067 19 O 6.014069 5.059174 3.843716 3.843716 5.059174 6 7 8 9 10 6 C 0.000000 7 H 2.159391 0.000000 8 H 3.415971 2.487111 0.000000 9 H 2.161754 4.311026 4.995147 0.000000 10 H 1.089304 2.482254 4.311026 2.487111 0.000000 11 C 3.798380 5.323589 4.558247 2.842081 4.693554 12 H 4.104795 5.895861 5.475280 2.607280 4.820983 13 H 4.543535 5.986593 4.982059 3.557380 5.458354 14 C 4.241280 4.693554 2.842081 4.558247 5.323589 15 H 4.832035 4.820983 2.607280 5.475279 5.895860 16 H 4.904559 5.458354 3.557380 4.982059 5.986593 17 S 4.612220 5.573778 4.283129 4.283129 5.573778 18 O 4.513226 5.337939 4.412534 4.412533 5.337939 19 O 6.014069 6.974647 5.460239 5.460239 6.974647 11 12 13 14 15 11 C 0.000000 12 H 1.093834 0.000000 13 H 1.102819 1.749199 0.000000 14 C 2.542506 3.604910 2.721879 0.000000 15 H 3.604910 4.640660 3.789760 1.093834 0.000000 16 H 2.721879 3.789760 2.435556 1.102819 1.749199 17 S 1.913729 2.592751 2.481955 1.913729 2.592751 18 O 2.851679 3.227498 3.713511 2.851679 3.227497 19 O 2.779127 3.275154 2.899620 2.779126 3.275153 16 17 18 19 16 H 0.000000 17 S 2.481955 0.000000 18 O 3.713511 1.449108 0.000000 19 O 2.899619 1.444647 2.462109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708532 0.7320526 0.6760780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734736187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656342662264E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739210 -0.000862476 -0.003165683 2 6 -0.001298411 0.000790949 -0.002608529 3 6 -0.003325016 0.000512757 0.009192587 4 6 -0.003325021 -0.000512766 0.009192592 5 6 -0.001298407 -0.000790954 -0.002608535 6 6 0.000739210 0.000862474 -0.003165685 7 1 -0.000024316 0.000055857 -0.000243724 8 1 0.000046480 0.000064383 -0.000260028 9 1 0.000046481 -0.000064384 -0.000260029 10 1 -0.000024316 -0.000055857 -0.000243725 11 6 -0.014362308 0.009372190 0.020697200 12 1 -0.001535861 0.000983023 0.002797722 13 1 0.000157288 -0.001356167 0.001068174 14 6 -0.014362291 -0.009372188 0.020697175 15 1 -0.001535859 -0.000983022 0.002797718 16 1 0.000157290 0.001356166 0.001068172 17 16 0.026603106 0.000000102 -0.035943054 18 8 0.004020903 -0.000000033 -0.016224184 19 8 0.008581836 -0.000000054 -0.002788162 ------------------------------------------------------------------- Cartesian Forces: Max 0.035943054 RMS 0.008446431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738288 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909094 0.699710 0.414294 2 6 0 1.823485 1.410160 -0.112117 3 6 0 0.717812 0.710226 -0.602093 4 6 0 0.717812 -0.710226 -0.602093 5 6 0 1.823485 -1.410160 -0.112117 6 6 0 2.909094 -0.699710 0.414294 7 1 0 3.751081 1.241524 0.843445 8 1 0 1.821199 2.498146 -0.094986 9 1 0 1.821199 -2.498146 -0.094986 10 1 0 3.751081 -1.241524 0.843445 11 6 0 -0.650736 -1.265594 -0.793619 12 1 0 -0.757809 -2.312877 -0.492648 13 1 0 -0.993489 -1.229608 -1.842475 14 6 0 -0.650736 1.265594 -0.793618 15 1 0 -0.757809 2.312877 -0.492647 16 1 0 -0.993489 1.229608 -1.842475 17 16 0 -1.638965 0.000000 0.201984 18 8 0 -1.377730 0.000000 1.627210 19 8 0 -3.029447 0.000001 -0.190183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400140 0.000000 3 C 2.415547 1.397318 0.000000 4 C 2.796905 2.441030 1.420453 0.000000 5 C 2.430474 2.820320 2.441030 1.397318 0.000000 6 C 1.399420 2.430474 2.796905 2.415547 1.400140 7 H 1.089346 2.158046 3.401849 3.885824 3.414696 8 H 2.162696 1.088124 2.161314 3.430492 3.908344 9 H 3.416016 3.908344 3.430492 2.161314 1.088124 10 H 2.159052 3.414696 3.885824 3.401849 2.158046 11 C 4.241918 3.707543 2.411115 1.489309 2.570431 12 H 4.831605 4.546305 3.365797 2.181267 2.760939 13 H 4.903614 4.230586 2.868808 2.176432 3.310904 14 C 3.801535 2.570431 1.489308 2.411115 3.707543 15 H 4.107436 2.760939 2.181267 3.365797 4.546305 16 H 4.539158 3.310904 2.176432 2.868808 4.230586 17 S 4.606464 3.751769 2.589471 2.589471 3.751769 18 O 4.509726 3.906609 3.140941 3.140941 3.906609 19 O 6.010096 5.054265 3.836149 3.836150 5.054265 6 7 8 9 10 6 C 0.000000 7 H 2.159052 0.000000 8 H 3.416016 2.486804 0.000000 9 H 2.162696 4.311639 4.996292 0.000000 10 H 1.089346 2.483049 4.311639 2.486804 0.000000 11 C 3.801535 5.323684 4.556785 2.849164 4.696440 12 H 4.107436 5.894828 5.473149 2.616055 4.823176 13 H 4.539158 5.985951 4.987217 3.547588 5.452087 14 C 4.241918 4.696440 2.849164 4.556785 5.323684 15 H 4.831604 4.823176 2.616055 5.473149 5.894828 16 H 4.903614 5.452087 3.547587 4.987218 5.985951 17 S 4.606464 5.568254 4.278044 4.278044 5.568254 18 O 4.509726 5.334827 4.409064 4.409064 5.334827 19 O 6.010096 6.970318 5.456973 5.456974 6.970318 11 12 13 14 15 11 C 0.000000 12 H 1.094920 0.000000 13 H 1.104026 1.746726 0.000000 14 C 2.531189 3.592702 2.728299 0.000000 15 H 3.592702 4.625754 3.798260 1.094920 0.000000 16 H 2.728299 3.798260 2.459216 1.104026 1.746726 17 S 1.889325 2.570671 2.471515 1.889325 2.570670 18 O 2.826776 3.198046 3.701120 2.826776 3.198046 19 O 2.761183 3.255952 2.896054 2.761182 3.255951 16 17 18 19 16 H 0.000000 17 S 2.471515 0.000000 18 O 3.701120 1.448970 0.000000 19 O 2.896053 1.444727 2.455826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889178 0.7346403 0.6772596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1600847304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692443504163E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587630 -0.000609299 -0.003376486 2 6 -0.001176965 0.000804923 -0.002139138 3 6 -0.003526975 0.000477066 0.008942484 4 6 -0.003526980 -0.000477073 0.008942488 5 6 -0.001176961 -0.000804928 -0.002139143 6 6 0.000587631 0.000609297 -0.003376489 7 1 0.000012848 0.000037387 -0.000310385 8 1 0.000049767 0.000066618 -0.000277467 9 1 0.000049768 -0.000066618 -0.000277468 10 1 0.000012848 -0.000037387 -0.000310385 11 6 -0.011309609 0.006129059 0.017934662 12 1 -0.001248634 0.000757374 0.002618861 13 1 0.000062426 -0.001374061 0.001054329 14 6 -0.011309593 -0.006129051 0.017934639 15 1 -0.001248631 -0.000757373 0.002618857 16 1 0.000062428 0.001374060 0.001054327 17 16 0.021119095 0.000000087 -0.030446692 18 8 0.004560612 -0.000000029 -0.014648354 19 8 0.007419294 -0.000000049 -0.003798641 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446692 RMS 0.007131829 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978845 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909560 0.699269 0.411313 2 6 0 1.822520 1.410843 -0.113747 3 6 0 0.714764 0.710606 -0.594558 4 6 0 0.714765 -0.710606 -0.594558 5 6 0 1.822520 -1.410843 -0.113747 6 6 0 2.909560 -0.699269 0.411313 7 1 0 3.751425 1.241810 0.839896 8 1 0 1.821720 2.498826 -0.097880 9 1 0 1.821720 -2.498826 -0.097880 10 1 0 3.751425 -1.241810 0.839896 11 6 0 -0.659190 -1.261677 -0.779362 12 1 0 -0.768964 -2.306454 -0.466883 13 1 0 -0.993233 -1.243797 -1.832557 14 6 0 -0.659190 1.261677 -0.779362 15 1 0 -0.768964 2.306453 -0.466882 16 1 0 -0.993234 1.243797 -1.832557 17 16 0 -1.633043 0.000000 0.193063 18 8 0 -1.374648 0.000000 1.618358 19 8 0 -3.025091 0.000001 -0.192961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401315 0.000000 3 C 2.414339 1.395934 0.000000 4 C 2.795827 2.441075 1.421212 0.000000 5 C 2.431032 2.821686 2.441075 1.395934 0.000000 6 C 1.398538 2.431032 2.795827 2.414339 1.401315 7 H 1.089390 2.158398 3.400168 3.884700 3.415652 8 H 2.163580 1.088099 2.160965 3.431107 3.909702 9 H 3.416209 3.909702 3.431107 2.160965 1.088099 10 H 2.158751 3.415652 3.884700 3.400168 2.158398 11 C 4.242522 3.707329 2.410768 1.491839 2.573748 12 H 4.830852 4.545194 3.364580 2.182769 2.764527 13 H 4.903290 4.234370 2.875689 2.175820 3.303131 14 C 3.803943 2.573748 1.491839 2.410768 3.707329 15 H 4.109234 2.764527 2.182769 3.364580 4.545194 16 H 4.534673 3.303131 2.175820 2.875689 4.234370 17 S 4.601288 3.745067 2.576336 2.576336 3.745067 18 O 4.505593 3.900327 3.125317 3.125316 3.900326 19 O 6.006180 5.049365 3.827892 3.827893 5.049365 6 7 8 9 10 6 C 0.000000 7 H 2.158751 0.000000 8 H 3.416209 2.486619 0.000000 9 H 2.163580 4.312255 4.997653 0.000000 10 H 1.089390 2.483620 4.312255 2.486619 0.000000 11 C 3.803944 5.323812 4.556393 2.854798 4.698502 12 H 4.109234 5.893366 5.471611 2.623893 4.824422 13 H 4.534673 5.985986 4.994026 3.536688 5.445530 14 C 4.242522 4.698502 2.854798 4.556393 5.323812 15 H 4.830852 4.824422 2.623893 5.471610 5.893366 16 H 4.903290 5.445530 3.536688 4.994026 5.985986 17 S 4.601288 5.563541 4.273660 4.273660 5.563540 18 O 4.505593 5.331484 4.405267 4.405266 5.331483 19 O 6.006181 6.966352 5.453875 5.453875 6.966352 11 12 13 14 15 11 C 0.000000 12 H 1.096017 0.000000 13 H 1.105045 1.744879 0.000000 14 C 2.523354 3.583469 2.738285 0.000000 15 H 3.583469 4.612907 3.810465 1.096017 0.000000 16 H 2.738285 3.810465 2.487594 1.105045 1.744879 17 S 1.867037 2.549880 2.461610 1.867037 2.549880 18 O 2.802280 3.167777 3.687997 2.802279 3.167776 19 O 2.744665 3.238036 2.892016 2.744664 3.238034 16 17 18 19 16 H 0.000000 17 S 2.461610 0.000000 18 O 3.687997 1.448529 0.000000 19 O 2.892015 1.444580 2.450478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063335 0.7373062 0.6783215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368102113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722999445920E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498183 -0.000411257 -0.003532008 2 6 -0.001063265 0.000769932 -0.001656530 3 6 -0.003533994 0.000426545 0.008527995 4 6 -0.003533999 -0.000426551 0.008527999 5 6 -0.001063262 -0.000769937 -0.001656535 6 6 0.000498184 0.000411255 -0.003532011 7 1 0.000053869 0.000020160 -0.000378082 8 1 0.000050199 0.000063920 -0.000284162 9 1 0.000050200 -0.000063920 -0.000284163 10 1 0.000053870 -0.000020160 -0.000378082 11 6 -0.008351294 0.002988128 0.015055403 12 1 -0.000938420 0.000535959 0.002396105 13 1 0.000024896 -0.001392595 0.000995359 14 6 -0.008351279 -0.002988116 0.015055382 15 1 -0.000938417 -0.000535957 0.002396101 16 1 0.000024897 0.001392594 0.000995358 17 16 0.015530259 0.000000073 -0.024779579 18 8 0.004928958 -0.000000025 -0.012714148 19 8 0.006060413 -0.000000045 -0.004754403 ------------------------------------------------------------------- Cartesian Forces: Max 0.024779579 RMS 0.005829193 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350116 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910073 0.698914 0.407593 2 6 0 1.821480 1.411608 -0.115210 3 6 0 0.711179 0.711004 -0.586002 4 6 0 0.711179 -0.711004 -0.586002 5 6 0 1.821480 -1.411608 -0.115210 6 6 0 2.910073 -0.698913 0.407593 7 1 0 3.752369 1.241959 0.834801 8 1 0 1.822338 2.499594 -0.101353 9 1 0 1.822338 -2.499594 -0.101353 10 1 0 3.752369 -1.241959 0.834801 11 6 0 -0.666440 -1.260017 -0.765141 12 1 0 -0.778566 -2.301437 -0.438793 13 1 0 -0.993088 -1.261035 -1.821598 14 6 0 -0.666440 1.260017 -0.765140 15 1 0 -0.778566 2.301437 -0.438792 16 1 0 -0.993088 1.261036 -1.821597 17 16 0 -1.628042 0.000000 0.184491 18 8 0 -1.370742 0.000000 1.609298 19 8 0 -3.020951 0.000000 -0.197008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402245 0.000000 3 C 2.412988 1.394725 0.000000 4 C 2.794679 2.441289 1.422008 0.000000 5 C 2.431596 2.823216 2.441289 1.394725 0.000000 6 C 1.397827 2.431596 2.794679 2.412988 1.402245 7 H 1.089435 2.158619 3.398445 3.883501 3.416471 8 H 2.164403 1.088074 2.160697 3.431835 3.911226 9 H 3.416525 3.911226 3.431835 2.160697 1.088074 10 H 2.158461 3.416471 3.883501 3.398445 2.158619 11 C 4.243130 3.708063 2.411399 1.493767 2.575875 12 H 4.829547 4.544408 3.363898 2.184145 2.767081 13 H 4.903606 4.239879 2.884469 2.175720 3.294878 14 C 3.805468 2.575875 1.493767 2.411399 3.708063 15 H 4.109806 2.767081 2.184145 3.363898 4.544408 16 H 4.529893 3.294878 2.175720 2.884469 4.239879 17 S 4.597036 3.739206 2.563424 2.563424 3.739206 18 O 4.500883 3.893179 3.107935 3.107935 3.893179 19 O 6.002588 5.044646 3.819114 3.819115 5.044647 6 7 8 9 10 6 C 0.000000 7 H 2.158461 0.000000 8 H 3.416525 2.486574 0.000000 9 H 2.164403 4.312844 4.999187 0.000000 10 H 1.089435 2.483918 4.312844 2.486574 0.000000 11 C 3.805468 5.324055 4.557335 2.858528 4.699576 12 H 4.109806 5.891270 5.470691 2.630177 4.824303 13 H 4.529893 5.986718 5.002818 3.524186 5.438398 14 C 4.243130 4.699576 2.858528 4.557334 5.324055 15 H 4.829547 4.824303 2.630177 5.470691 5.891270 16 H 4.903606 5.438398 3.524186 5.002819 5.986718 17 S 4.597036 5.560053 4.270222 4.270222 5.560053 18 O 4.500883 5.328092 4.401142 4.401142 5.328092 19 O 6.002588 6.963113 5.451106 5.451107 6.963113 11 12 13 14 15 11 C 0.000000 12 H 1.097102 0.000000 13 H 1.105803 1.743733 0.000000 14 C 2.520033 3.578132 2.752908 0.000000 15 H 3.578132 4.602874 3.827451 1.097102 0.000000 16 H 2.752908 3.827451 2.522071 1.105803 1.743733 17 S 1.847734 2.531147 2.453114 1.847734 2.531147 18 O 2.778784 3.137190 3.674762 2.778784 3.137189 19 O 2.730227 3.222323 2.888206 2.730226 3.222322 16 17 18 19 16 H 0.000000 17 S 2.453114 0.000000 18 O 3.674762 1.447853 0.000000 19 O 2.888205 1.444207 2.446616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225199 0.7399889 0.6791912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887749918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748355444981E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494038 -0.000265774 -0.003618933 2 6 -0.000940423 0.000689089 -0.001178366 3 6 -0.003349071 0.000366585 0.007935594 4 6 -0.003349075 -0.000366590 0.007935597 5 6 -0.000940421 -0.000689093 -0.001178370 6 6 0.000494039 0.000265771 -0.003618936 7 1 0.000097310 0.000005633 -0.000441468 8 1 0.000047755 0.000056444 -0.000274845 9 1 0.000047756 -0.000056444 -0.000274845 10 1 0.000097310 -0.000005634 -0.000441469 11 6 -0.005701500 0.000281193 0.012277968 12 1 -0.000631186 0.000341720 0.002134842 13 1 0.000035057 -0.001391579 0.000906612 14 6 -0.005701487 -0.000281180 0.012277950 15 1 -0.000631184 -0.000341719 0.002134838 16 1 0.000035058 0.001391579 0.000906611 17 16 0.010258169 0.000000052 -0.019358686 18 8 0.005037769 -0.000000018 -0.010551308 19 8 0.004600085 -0.000000036 -0.005572784 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358686 RMS 0.004650573 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842466 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64020 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910755 0.698634 0.403023 2 6 0 1.820392 1.412412 -0.116398 3 6 0 0.707170 0.711404 -0.576485 4 6 0 0.707170 -0.711404 -0.576485 5 6 0 1.820392 -1.412412 -0.116398 6 6 0 2.910755 -0.698634 0.403023 7 1 0 3.754173 1.241958 0.827761 8 1 0 1.823033 2.500400 -0.105270 9 1 0 1.823033 -2.500399 -0.105270 10 1 0 3.754173 -1.241958 0.827761 11 6 0 -0.672195 -1.260942 -0.751208 12 1 0 -0.785876 -2.298114 -0.408781 13 1 0 -0.992551 -1.281619 -1.809850 14 6 0 -0.672196 1.260942 -0.751207 15 1 0 -0.785876 2.298114 -0.408780 16 1 0 -0.992551 1.281620 -1.809849 17 16 0 -1.624303 0.000000 0.176518 18 8 0 -1.366066 0.000000 1.600381 19 8 0 -3.017300 0.000000 -0.202581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402914 0.000000 3 C 2.411511 1.393683 0.000000 4 C 2.793462 2.441625 1.422808 0.000000 5 C 2.432120 2.824824 2.441625 1.393683 0.000000 6 C 1.397269 2.432120 2.793462 2.411511 1.402914 7 H 1.089476 2.158704 3.396708 3.882236 3.417108 8 H 2.165146 1.088048 2.160486 3.432619 3.912828 9 H 3.416916 3.912828 3.432619 2.160486 1.088048 10 H 2.158160 3.417108 3.882236 3.396708 2.158704 11 C 4.243786 3.709824 2.413157 1.495048 2.576609 12 H 4.827485 4.543801 3.363705 2.185169 2.768138 13 H 4.904489 4.247144 2.895235 2.176095 3.285960 14 C 3.806044 2.576609 1.495048 2.413157 3.709824 15 H 4.108825 2.768138 2.185169 3.363705 4.543800 16 H 4.524652 3.285960 2.176095 2.895235 4.247144 17 S 4.594142 3.734518 2.551250 2.551250 3.734518 18 O 4.495882 3.885325 3.089199 3.089199 3.885325 19 O 5.999724 5.040397 3.810194 3.810195 5.040397 6 7 8 9 10 6 C 0.000000 7 H 2.158160 0.000000 8 H 3.416916 2.486670 0.000000 9 H 2.165146 4.313362 5.000799 0.000000 10 H 1.089476 2.483916 4.313362 2.486670 0.000000 11 C 3.806044 5.324508 4.559724 2.860010 4.699600 12 H 4.108825 5.888395 5.470307 2.634283 4.822505 13 H 4.524652 5.988057 5.013659 3.509777 5.430466 14 C 4.243786 4.699600 2.860010 4.559724 5.324508 15 H 4.827484 4.822505 2.634283 5.470307 5.888395 16 H 4.904489 5.430466 3.509777 5.013659 5.988057 17 S 4.594142 5.558290 4.267965 4.267965 5.558290 18 O 4.495881 5.325059 4.396771 4.396771 5.325059 19 O 5.999724 6.961101 5.448880 5.448880 6.961101 11 12 13 14 15 11 C 0.000000 12 H 1.098138 0.000000 13 H 1.106245 1.743264 0.000000 14 C 2.521883 3.577297 2.772719 0.000000 15 H 3.577297 4.596228 3.849701 1.098138 0.000000 16 H 2.772719 3.849702 2.563239 1.106245 1.743264 17 S 1.832254 2.515326 2.446899 1.832254 2.515325 18 O 2.757063 3.107198 3.662203 2.757063 3.107198 19 O 2.718544 3.209845 2.885389 2.718544 3.209844 16 17 18 19 16 H 0.000000 17 S 2.446899 0.000000 18 O 3.662203 1.447091 0.000000 19 O 2.885389 1.443661 2.444841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368334 0.7425685 0.6797800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973472649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769273039555E-01 A.U. after 13 cycles NFock= 12 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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589232 -0.000166429 -0.003630612 2 6 -0.000792568 0.000572634 -0.000733349 3 6 -0.002998555 0.000300837 0.007184485 4 6 -0.002998558 -0.000300840 0.007184488 5 6 -0.000792567 -0.000572638 -0.000733352 6 6 0.000589232 0.000166426 -0.003630614 7 1 0.000139728 -0.000004863 -0.000493159 8 1 0.000042505 0.000045325 -0.000245613 9 1 0.000042506 -0.000045325 -0.000245613 10 1 0.000139728 0.000004863 -0.000493159 11 6 -0.003580617 -0.001658321 0.009849359 12 1 -0.000363456 0.000197388 0.001851257 13 1 0.000072470 -0.001348358 0.000806916 14 6 -0.003580606 0.001658334 0.009849344 15 1 -0.000363453 -0.000197386 0.001851253 16 1 0.000072471 0.001348357 0.000806915 17 16 0.005786550 0.000000042 -0.014636955 18 8 0.004802138 -0.000000014 -0.008383144 19 8 0.003193821 -0.000000032 -0.006158449 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636955 RMS 0.003696008 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449092 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 = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88397 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911790 0.698418 0.397575 2 6 0 1.819335 1.413189 -0.117199 3 6 0 0.702975 0.711781 -0.566282 4 6 0 0.702975 -0.711781 -0.566282 5 6 0 1.819335 -1.413189 -0.117199 6 6 0 2.911790 -0.698418 0.397575 7 1 0 3.757082 1.241824 0.818560 8 1 0 1.823757 2.501171 -0.109262 9 1 0 1.823757 -2.501171 -0.109262 10 1 0 3.757082 -1.241824 0.818560 11 6 0 -0.676372 -1.264265 -0.737782 12 1 0 -0.790496 -2.296423 -0.377764 13 1 0 -0.991225 -1.305056 -1.797625 14 6 0 -0.676372 1.264265 -0.737782 15 1 0 -0.790496 2.296423 -0.377763 16 1 0 -0.991225 1.305057 -1.797624 17 16 0 -1.622039 0.000000 0.169354 18 8 0 -1.360943 0.000000 1.592017 19 8 0 -3.014399 0.000000 -0.209763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403334 0.000000 3 C 2.409993 1.392806 0.000000 4 C 2.792230 2.442014 1.423561 0.000000 5 C 2.432557 2.826377 2.442014 1.392806 0.000000 6 C 1.396837 2.432557 2.792230 2.409993 1.403334 7 H 1.089512 2.158674 3.395041 3.880971 3.417543 8 H 2.165783 1.088020 2.160309 3.433377 3.914370 9 H 3.417319 3.914370 3.433377 2.160309 1.088020 10 H 2.157844 3.417543 3.880971 3.395041 2.158674 11 C 4.244534 3.712470 2.415940 1.495743 2.576015 12 H 4.824640 4.543163 3.363820 2.185654 2.767528 13 H 4.905745 4.255811 2.907602 2.176808 3.276396 14 C 3.805801 2.576015 1.495743 2.415940 3.712470 15 H 4.106299 2.767528 2.185654 3.363820 4.543163 16 H 4.518898 3.276396 2.176808 2.907602 4.255812 17 S 4.592982 3.731256 2.540371 2.540370 3.731256 18 O 4.491183 3.877201 3.069958 3.069958 3.877201 19 O 5.998030 5.036929 3.801658 3.801659 5.036929 6 7 8 9 10 6 C 0.000000 7 H 2.157844 0.000000 8 H 3.417319 2.486876 0.000000 9 H 2.165783 4.313770 5.002341 0.000000 10 H 1.089512 2.483649 4.313770 2.486876 0.000000 11 C 3.805801 5.325242 4.563352 2.859303 4.698746 12 H 4.106299 5.884798 5.470221 2.635969 4.819112 13 H 4.518898 5.989778 5.026137 3.493620 5.421701 14 C 4.244534 4.698746 2.859303 4.563352 5.325242 15 H 4.824639 4.819111 2.635969 5.470220 5.884798 16 H 4.905745 5.421701 3.493619 5.026137 5.989778 17 S 4.592982 5.558646 4.266965 4.266965 5.558646 18 O 4.491183 5.323021 4.392325 4.392324 5.323020 19 O 5.998031 6.960786 5.447358 5.447358 6.960786 11 12 13 14 15 11 C 0.000000 12 H 1.099084 0.000000 13 H 1.106374 1.743302 0.000000 14 C 2.528531 3.580662 2.797108 0.000000 15 H 3.580662 4.592846 3.876461 1.099084 0.000000 16 H 2.797108 3.876461 2.610113 1.106374 1.743302 17 S 1.820865 2.502871 2.443379 1.820865 2.502870 18 O 2.737694 3.078799 3.650963 2.737694 3.078799 19 O 2.709898 3.201177 2.884044 2.709897 3.201176 16 17 18 19 16 H 0.000000 17 S 2.443379 0.000000 18 O 3.650963 1.446424 0.000000 19 O 2.884044 1.443051 2.445472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489475 0.7448883 0.6800155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483533435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786695798834E-01 A.U. after 13 cycles NFock= 12 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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773762 -0.000103096 -0.003575023 2 6 -0.000613074 0.000438829 -0.000353503 3 6 -0.002539861 0.000234922 0.006339133 4 6 -0.002539865 -0.000234923 0.006339135 5 6 -0.000613075 -0.000438832 -0.000353506 6 6 0.000773762 0.000103093 -0.003575025 7 1 0.000176418 -0.000010820 -0.000526631 8 1 0.000035251 0.000032916 -0.000197582 9 1 0.000035251 -0.000032916 -0.000197583 10 1 0.000176418 0.000010819 -0.000526631 11 6 -0.002097511 -0.002682218 0.007928443 12 1 -0.000167014 0.000111994 0.001570304 13 1 0.000111952 -0.001250792 0.000712105 14 6 -0.002097502 0.002682230 0.007928431 15 1 -0.000167012 -0.000111992 0.001570301 16 1 0.000111953 0.001250791 0.000712104 17 16 0.002441856 0.000000033 -0.010897857 18 8 0.004190003 -0.000000010 -0.006449258 19 8 0.002008288 -0.000000027 -0.006447359 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897857 RMS 0.002990669 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196236 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12781 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913401 0.698250 0.391274 2 6 0 1.818429 1.413872 -0.117545 3 6 0 0.698872 0.712112 -0.555739 4 6 0 0.698872 -0.712112 -0.555740 5 6 0 1.818429 -1.413872 -0.117545 6 6 0 2.913401 -0.698250 0.391274 7 1 0 3.761258 1.241608 0.807208 8 1 0 1.824454 2.501838 -0.112821 9 1 0 1.824454 -2.501838 -0.112821 10 1 0 3.761258 -1.241608 0.807208 11 6 0 -0.679187 -1.269271 -0.724876 12 1 0 -0.792683 -2.295882 -0.346696 13 1 0 -0.988993 -1.330192 -1.785124 14 6 0 -0.679187 1.269271 -0.724876 15 1 0 -0.792683 2.295882 -0.346695 16 1 0 -0.988993 1.330192 -1.785123 17 16 0 -1.621216 0.000000 0.163052 18 8 0 -1.355937 0.000000 1.584474 19 8 0 -3.012347 0.000000 -0.218444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403558 0.000000 3 C 2.408561 1.392081 0.000000 4 C 2.791075 2.442383 1.424225 0.000000 5 C 2.432884 2.827745 2.442383 1.392081 0.000000 6 C 1.396501 2.432884 2.791075 2.408561 1.403558 7 H 1.089542 2.158571 3.393553 3.879802 3.417796 8 H 2.166298 1.087993 2.160146 3.434034 3.915718 9 H 3.417672 3.915718 3.434034 2.160146 1.087993 10 H 2.157525 3.417796 3.879802 3.393553 2.158571 11 C 4.245424 3.715669 2.419408 1.496021 2.574460 12 H 4.821254 4.542323 3.363996 2.185580 2.765566 13 H 4.907134 4.265246 2.920836 2.177681 3.266411 14 C 3.805068 2.574460 1.496021 2.419408 3.715669 15 H 4.102692 2.765566 2.185580 3.363996 4.542323 16 H 4.512731 3.266411 2.177681 2.920836 4.265246 17 S 4.593734 3.729468 2.531121 2.531121 3.729468 18 O 4.487597 3.869432 3.051206 3.051205 3.869431 19 O 5.997816 5.034442 3.793944 3.793944 5.034442 6 7 8 9 10 6 C 0.000000 7 H 2.157525 0.000000 8 H 3.417672 2.487136 0.000000 9 H 2.166298 4.314054 5.003677 0.000000 10 H 1.089542 2.483217 4.314054 2.487136 0.000000 11 C 3.805068 5.326289 4.567723 2.856930 4.697404 12 H 4.102693 5.880792 5.470121 2.635625 4.814703 13 H 4.512731 5.991597 5.039498 3.476325 5.412293 14 C 4.245423 4.697404 2.856930 4.567723 5.326289 15 H 4.821254 4.814703 2.635625 5.470121 5.880792 16 H 4.907134 5.412293 3.476325 5.039498 5.991597 17 S 4.593734 5.561255 4.267077 4.267076 5.561255 18 O 4.487597 5.322727 4.388039 4.388039 5.322726 19 O 5.997816 6.962419 5.446557 5.446558 6.962419 11 12 13 14 15 11 C 0.000000 12 H 1.099924 0.000000 13 H 1.106262 1.743608 0.000000 14 C 2.538542 3.586951 2.824414 0.000000 15 H 3.586951 4.591764 3.905896 1.099924 0.000000 16 H 2.824414 3.905896 2.660384 1.106262 1.743608 17 S 1.812977 2.493469 2.442234 1.812977 2.493469 18 O 2.720687 3.052498 3.641187 2.720687 3.052498 19 O 2.703915 3.196002 2.884069 2.703915 3.196002 16 17 18 19 16 H 0.000000 17 S 2.442234 0.000000 18 O 3.641187 1.445964 0.000000 19 O 2.884068 1.442492 2.448307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591384 0.7468156 0.6798693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398498197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801420127721E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011309 -0.000064607 -0.003473160 2 6 -0.000409146 0.000307530 -0.000058834 3 6 -0.002043261 0.000176411 0.005486222 4 6 -0.002043264 -0.000176411 0.005486224 5 6 -0.000409147 -0.000307532 -0.000058837 6 6 0.001011308 0.000064604 -0.003473163 7 1 0.000203895 -0.000012958 -0.000540080 8 1 0.000027856 0.000021699 -0.000138325 9 1 0.000027855 -0.000021699 -0.000138325 10 1 0.000203895 0.000012958 -0.000540080 11 6 -0.001181083 -0.002928408 0.006500304 12 1 -0.000048881 0.000075150 0.001312928 13 1 0.000136843 -0.001106688 0.000628971 14 6 -0.001181077 0.002928417 0.006500295 15 1 -0.000048880 -0.000075149 0.001312926 16 1 0.000136844 0.001106687 0.000628970 17 16 0.000219558 0.000000025 -0.008118709 18 8 0.003251782 -0.000000007 -0.004870936 19 8 0.001133592 -0.000000023 -0.006446390 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118709 RMS 0.002479109 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017600 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37178 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915804 0.698114 0.384126 2 6 0 1.817802 1.414420 -0.117432 3 6 0 0.695087 0.712391 -0.545103 4 6 0 0.695087 -0.712391 -0.545103 5 6 0 1.817802 -1.414420 -0.117432 6 6 0 2.915803 -0.698114 0.384126 7 1 0 3.766788 1.241369 0.793819 8 1 0 1.825105 2.502364 -0.115488 9 1 0 1.825105 -2.502364 -0.115488 10 1 0 3.766788 -1.241369 0.793819 11 6 0 -0.681012 -1.275084 -0.712328 12 1 0 -0.793149 -2.295852 -0.316198 13 1 0 -0.985990 -1.355739 -1.772398 14 6 0 -0.681012 1.275084 -0.712327 15 1 0 -0.793149 2.295852 -0.316198 16 1 0 -0.985990 1.355739 -1.772397 17 16 0 -1.621630 0.000000 0.157536 18 8 0 -1.351734 0.000000 1.577833 19 8 0 -3.011068 0.000000 -0.228434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407333 1.391487 0.000000 4 C 2.790084 2.442686 1.424782 0.000000 5 C 2.433098 2.828840 2.442686 1.391487 0.000000 6 C 1.396228 2.433098 2.790084 2.407333 1.403660 7 H 1.089564 2.158442 3.392326 3.878819 3.417915 8 H 2.166692 1.087970 2.159980 3.434554 3.916792 9 H 3.417938 3.916792 3.434554 2.159980 1.087970 10 H 2.157225 3.417915 3.878819 3.392326 2.158442 11 C 4.246505 3.719060 2.423153 1.496074 2.572428 12 H 4.817739 4.541221 3.364041 2.185084 2.762878 13 H 4.908452 4.274803 2.934184 2.178571 3.256318 14 C 3.804233 2.572428 1.496074 2.423153 3.719060 15 H 4.098725 2.762878 2.185084 3.364041 4.541221 16 H 4.506335 3.256318 2.178571 2.934184 4.274803 17 S 4.596412 3.729059 2.523565 2.523565 3.729059 18 O 4.485998 3.862702 3.033782 3.033782 3.862701 19 O 5.999200 5.032980 3.787264 3.787264 5.032980 6 7 8 9 10 6 C 0.000000 7 H 2.157225 0.000000 8 H 3.417938 2.487384 0.000000 9 H 2.166692 4.314222 5.004728 0.000000 10 H 1.089564 2.482738 4.314222 2.487384 0.000000 11 C 3.804233 5.327658 4.572304 2.853605 4.696013 12 H 4.098725 5.876827 5.469773 2.634044 4.810103 13 H 4.506335 5.993274 5.052976 3.458664 5.402541 14 C 4.246505 4.696013 2.853604 4.572304 5.327658 15 H 4.817739 4.810103 2.634044 5.469773 5.876827 16 H 4.908452 5.402541 3.458664 5.052976 5.993275 17 S 4.596412 5.566049 4.268062 4.268062 5.566049 18 O 4.485998 5.324936 4.384230 4.384229 5.324935 19 O 5.999200 6.966012 5.446389 5.446389 6.966012 11 12 13 14 15 11 C 0.000000 12 H 1.100663 0.000000 13 H 1.106013 1.743994 0.000000 14 C 2.550169 3.594590 2.852717 0.000000 15 H 3.594590 4.591704 3.935965 1.100663 0.000000 16 H 2.852717 3.935965 2.711478 1.106013 1.743994 17 S 1.807558 2.486311 2.442685 1.807558 2.486311 18 O 2.705650 3.028251 3.632608 2.705650 3.028251 19 O 2.699844 3.193401 2.884925 2.699843 3.193400 16 17 18 19 16 H 0.000000 17 S 2.442685 0.000000 18 O 3.632608 1.445713 0.000000 19 O 2.884925 1.442051 2.452751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680595 0.7482667 0.6793454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790190781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813977817048E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255320 -0.000041593 -0.003347308 2 6 -0.000196582 0.000192745 0.000148041 3 6 -0.001565042 0.000130390 0.004696961 4 6 -0.001565043 -0.000130389 0.004696962 5 6 -0.000196584 -0.000192747 0.000148038 6 6 0.001255319 0.000041589 -0.003347311 7 1 0.000221255 -0.000012728 -0.000536879 8 1 0.000022550 0.000012928 -0.000078595 9 1 0.000022550 -0.000012928 -0.000078595 10 1 0.000221255 0.000012727 -0.000536879 11 6 -0.000656086 -0.002692275 0.005437155 12 1 0.000008349 0.000066991 0.001087405 13 1 0.000144669 -0.000937633 0.000556250 14 6 -0.000656081 0.002692284 0.005437149 15 1 0.000008350 -0.000066990 0.001087403 16 1 0.000144670 0.000937633 0.000556249 17 16 -0.001122210 0.000000019 -0.006081798 18 8 0.002094994 -0.000000004 -0.003623249 19 8 0.000558347 -0.000000019 -0.006220999 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220999 RMS 0.002092411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005771476 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61583 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919171 0.697997 0.376105 2 6 0 1.817576 1.414814 -0.116899 3 6 0 0.691779 0.712620 -0.534496 4 6 0 0.691779 -0.712620 -0.534496 5 6 0 1.817576 -1.414814 -0.116899 6 6 0 2.919171 -0.697997 0.376105 7 1 0 3.773706 1.241154 0.778513 8 1 0 1.825754 2.502739 -0.116978 9 1 0 1.825754 -2.502739 -0.116978 10 1 0 3.773706 -1.241154 0.778513 11 6 0 -0.682164 -1.280988 -0.699980 12 1 0 -0.792622 -2.295817 -0.286675 13 1 0 -0.982422 -1.380587 -1.759473 14 6 0 -0.682164 1.280988 -0.699979 15 1 0 -0.792622 2.295817 -0.286674 16 1 0 -0.982423 1.380587 -1.759473 17 16 0 -1.623045 0.000000 0.152715 18 8 0 -1.349061 0.000000 1.572129 19 8 0 -3.010404 0.000000 -0.239534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406384 1.391001 0.000000 4 C 2.789320 2.442904 1.425240 0.000000 5 C 2.433215 2.829628 2.442904 1.391001 0.000000 6 C 1.395994 2.433215 2.789320 2.406384 1.403706 7 H 1.089579 2.158324 3.391403 3.878080 3.417949 8 H 2.166976 1.087956 2.159802 3.434931 3.917561 9 H 3.418099 3.917561 3.434931 2.159802 1.087956 10 H 2.156959 3.417949 3.878080 3.391403 2.158324 11 C 4.247817 3.722369 2.426845 1.496043 2.570329 12 H 4.814520 4.539905 3.363860 2.184348 2.760095 13 H 4.909545 4.283959 2.947038 2.179380 3.246416 14 C 3.803610 2.570329 1.496043 2.426845 3.722369 15 H 4.095083 2.760095 2.184348 3.363860 4.539905 16 H 4.499895 3.246415 2.179380 2.947038 4.283959 17 S 4.600959 3.729915 2.517637 2.517637 3.729914 18 O 4.487257 3.857734 3.018398 3.018397 3.857733 19 O 6.002172 5.032507 3.781665 3.781665 5.032507 6 7 8 9 10 6 C 0.000000 7 H 2.156959 0.000000 8 H 3.418099 2.487573 0.000000 9 H 2.166976 4.314297 5.005478 0.000000 10 H 1.089579 2.482308 4.314297 2.487573 0.000000 11 C 3.803610 5.329345 4.576694 2.849950 4.694923 12 H 4.095084 5.873342 5.469079 2.632015 4.806068 13 H 4.499895 5.994636 5.065951 3.441347 5.392734 14 C 4.247817 4.694923 2.849950 4.576694 5.329345 15 H 4.814520 4.806068 2.632015 5.469079 5.873342 16 H 4.909545 5.392733 3.441347 5.065951 5.994636 17 S 4.600959 5.572881 4.269736 4.269736 5.572881 18 O 4.487257 5.330388 4.381351 4.381350 5.330388 19 O 6.002172 6.971444 5.446755 5.446755 6.971444 11 12 13 14 15 11 C 0.000000 12 H 1.101317 0.000000 13 H 1.105713 1.744364 0.000000 14 C 2.561976 3.602299 2.880393 0.000000 15 H 3.602299 4.591634 3.964985 1.101317 0.000000 16 H 2.880393 3.964985 2.761174 1.105713 1.744364 17 S 1.803684 2.480613 2.443948 1.803684 2.480613 18 O 2.692240 3.005919 3.624916 2.692240 3.005919 19 O 2.696969 3.192422 2.885991 2.696969 3.192421 16 17 18 19 16 H 0.000000 17 S 2.443948 0.000000 18 O 3.624916 1.445614 0.000000 19 O 2.885991 1.441744 2.458085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763149 0.7491870 0.6784551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738336520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824739632639E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001466318 -0.000027474 -0.003212639 2 6 0.000008216 0.000101400 0.000275313 3 6 -0.001138797 0.000096919 0.004012126 4 6 -0.001138798 -0.000096917 0.004012128 5 6 0.000008215 -0.000101401 0.000275311 6 6 0.001466317 0.000027470 -0.003212641 7 1 0.000229426 -0.000011556 -0.000522743 8 1 0.000020888 0.000006594 -0.000027849 9 1 0.000020888 -0.000006594 -0.000027850 10 1 0.000229426 0.000011556 -0.000522743 11 6 -0.000354489 -0.002247007 0.004610428 12 1 0.000029493 0.000069495 0.000893688 13 1 0.000141008 -0.000766353 0.000489861 14 6 -0.000354486 0.002247012 0.004610424 15 1 0.000029493 -0.000069494 0.000893687 16 1 0.000141008 0.000766353 0.000489861 17 16 -0.001865755 0.000000014 -0.004557085 18 8 0.000844185 -0.000000001 -0.002622728 19 8 0.000217445 -0.000000015 -0.005856548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856548 RMS 0.001791441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347246 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85987 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923590 0.697891 0.367206 2 6 0 1.817858 1.415057 -0.116028 3 6 0 0.689056 0.712805 -0.523986 4 6 0 0.689056 -0.712805 -0.523986 5 6 0 1.817858 -1.415056 -0.116028 6 6 0 2.923590 -0.697891 0.367206 7 1 0 3.781977 1.240991 0.761438 8 1 0 1.826502 2.502972 -0.117237 9 1 0 1.826502 -2.502972 -0.117237 10 1 0 3.781976 -1.240991 0.761438 11 6 0 -0.682826 -1.286500 -0.687800 12 1 0 -0.791617 -2.295496 -0.258544 13 1 0 -0.978457 -1.403831 -1.746474 14 6 0 -0.682826 1.286500 -0.687800 15 1 0 -0.791617 2.295496 -0.258544 16 1 0 -0.978457 1.403832 -1.746474 17 16 0 -1.625250 0.000000 0.148555 18 8 0 -1.348618 0.000000 1.567446 19 8 0 -3.010176 0.000000 -0.251534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403739 0.000000 3 C 2.405740 1.390604 0.000000 4 C 2.788804 2.443035 1.425610 0.000000 5 C 2.433250 2.830113 2.443035 1.390604 0.000000 6 C 1.395783 2.433250 2.788804 2.405740 1.403739 7 H 1.089589 2.158241 3.390789 3.877601 3.417938 8 H 2.167165 1.087951 2.159612 3.435179 3.918038 9 H 3.418159 3.918038 3.435179 2.159612 1.087951 10 H 2.156736 3.417937 3.877601 3.390789 2.158241 11 C 4.249363 3.725420 2.430251 1.496002 2.568438 12 H 4.811933 4.538488 3.363440 2.183521 2.757689 13 H 4.910280 4.292303 2.958924 2.180045 3.236952 14 C 3.803385 2.568438 1.496002 2.430251 3.725420 15 H 4.092269 2.757689 2.183521 3.363440 4.538488 16 H 4.493547 3.236952 2.180045 2.958924 4.292303 17 S 4.607256 3.731941 2.513249 2.513249 3.731941 18 O 4.492147 3.855261 3.005711 3.005710 3.855261 19 O 6.006619 5.032957 3.777121 3.777121 5.032957 6 7 8 9 10 6 C 0.000000 7 H 2.156736 0.000000 8 H 3.418159 2.487679 0.000000 9 H 2.167165 4.314303 5.005944 0.000000 10 H 1.089589 2.481983 4.314303 2.487679 0.000000 11 C 3.803385 5.331320 4.580652 2.846414 4.694340 12 H 4.092269 5.870679 5.468072 2.630127 4.803135 13 H 4.493547 5.995535 5.077925 3.424956 5.383110 14 C 4.249363 4.694340 2.846414 4.580652 5.331319 15 H 4.811932 4.803135 2.630127 5.468072 5.870678 16 H 4.910281 5.383109 3.424955 5.077925 5.995535 17 S 4.607256 5.581558 4.272015 4.272015 5.581558 18 O 4.492147 5.339729 4.380002 4.380001 5.339729 19 O 6.006619 6.978503 5.447601 5.447602 6.978503 11 12 13 14 15 11 C 0.000000 12 H 1.101893 0.000000 13 H 1.105421 1.744681 0.000000 14 C 2.573001 3.609265 2.906213 0.000000 15 H 3.609265 4.590991 3.991725 1.101893 0.000000 16 H 2.906213 3.991725 2.807663 1.105421 1.744681 17 S 1.800760 2.475878 2.445449 1.800760 2.475878 18 O 2.680391 2.985597 3.617987 2.680391 2.985597 19 O 2.694804 3.192390 2.886775 2.694804 3.192389 16 17 18 19 16 H 0.000000 17 S 2.445449 0.000000 18 O 3.617987 1.445606 0.000000 19 O 2.886775 1.441558 2.463628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842377 0.7495388 0.6772132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290205248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834033274833E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620395 -0.000017994 -0.003076896 2 6 0.000192640 0.000035145 0.000335404 3 6 -0.000780007 0.000072892 0.003446375 4 6 -0.000780007 -0.000072890 0.003446376 5 6 0.000192637 -0.000035146 0.000335402 6 6 0.001620394 0.000017991 -0.003076897 7 1 0.000230074 -0.000010395 -0.000502844 8 1 0.000023129 0.000002149 0.000008490 9 1 0.000023129 -0.000002149 0.000008489 10 1 0.000230074 0.000010395 -0.000502844 11 6 -0.000165020 -0.001768917 0.003942519 12 1 0.000033873 0.000071384 0.000730422 13 1 0.000132113 -0.000609581 0.000427231 14 6 -0.000165019 0.001768921 0.003942518 15 1 0.000033874 -0.000071383 0.000730421 16 1 0.000132112 0.000609581 0.000427231 17 16 -0.002233406 0.000000011 -0.003384257 18 8 -0.000381452 0.000000000 -0.001804414 19 8 0.000040468 -0.000000013 -0.005432724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432724 RMS 0.001561964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618570 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10385 # 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 2.929021 0.697794 0.357504 2 6 0 1.818716 1.415168 -0.114938 3 6 0 0.686987 0.712951 -0.513645 4 6 0 0.686987 -0.712951 -0.513645 5 6 0 1.818716 -1.415168 -0.114938 6 6 0 2.929021 -0.697794 0.357504 7 1 0 3.791440 1.240888 0.742856 8 1 0 1.827485 2.503087 -0.116448 9 1 0 1.827485 -2.503087 -0.116448 10 1 0 3.791440 -1.240887 0.742856 11 6 0 -0.683077 -1.291342 -0.675885 12 1 0 -0.790420 -2.294816 -0.232284 13 1 0 -0.974208 -1.424779 -1.733637 14 6 0 -0.683077 1.291342 -0.675884 15 1 0 -0.790420 2.294816 -0.232283 16 1 0 -0.974208 1.424779 -1.733637 17 16 0 -1.628054 0.000000 0.145069 18 8 0 -1.350938 0.000000 1.563901 19 8 0 -3.010212 0.000000 -0.264178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.405379 1.390283 0.000000 4 C 2.788516 2.443086 1.425902 0.000000 5 C 2.433225 2.830336 2.443086 1.390283 0.000000 6 C 1.395588 2.433225 2.788516 2.405379 1.403782 7 H 1.089593 2.158199 3.390449 3.877359 3.417906 8 H 2.167278 1.087955 2.159418 3.435317 3.918265 9 H 3.418135 3.918265 3.435317 2.159418 1.087955 10 H 2.156559 3.417906 3.877359 3.390449 2.158199 11 C 4.251094 3.728113 2.433226 1.495972 2.566897 12 H 4.810177 4.537107 3.362820 2.182702 2.755928 13 H 4.910538 4.299524 2.969485 2.180515 3.228111 14 C 3.803609 2.566897 1.495972 2.433226 3.728113 15 H 4.090546 2.755928 2.182702 3.362820 4.537107 16 H 4.487379 3.228111 2.180515 2.969485 4.299524 17 S 4.615081 3.735040 2.510302 2.510302 3.735040 18 O 4.501151 3.855893 2.996270 2.996270 3.855892 19 O 6.012312 5.034234 3.773567 3.773567 5.034235 6 7 8 9 10 6 C 0.000000 7 H 2.156559 0.000000 8 H 3.418135 2.487704 0.000000 9 H 2.167278 4.314263 5.006173 0.000000 10 H 1.089593 2.481775 4.314263 2.487704 0.000000 11 C 3.803609 5.333509 4.584057 2.843275 4.694324 12 H 4.090546 5.869032 5.466874 2.628729 4.801573 13 H 4.487379 5.995848 5.088508 3.409916 5.373847 14 C 4.251094 4.694323 2.843275 4.584057 5.333508 15 H 4.810177 4.801573 2.628729 5.466874 5.869032 16 H 4.910538 5.373847 3.409916 5.088508 5.995848 17 S 4.615081 5.591786 4.274878 4.274878 5.591785 18 O 4.501150 5.353314 4.380797 4.380797 5.353314 19 O 6.012312 6.986873 5.448906 5.448906 6.986873 11 12 13 14 15 11 C 0.000000 12 H 1.102390 0.000000 13 H 1.105171 1.744937 0.000000 14 C 2.582684 3.615084 2.929319 0.000000 15 H 3.615084 4.589631 4.015374 1.102390 0.000000 16 H 2.929319 4.015374 2.849558 1.105171 1.744937 17 S 1.798474 2.471883 2.446844 1.798474 2.471883 18 O 2.670251 2.967598 3.611880 2.670251 2.967598 19 O 2.693070 3.192910 2.886974 2.693069 3.192910 16 17 18 19 16 H 0.000000 17 S 2.446844 0.000000 18 O 3.611880 1.445641 0.000000 19 O 2.886973 1.441473 2.468818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918928 0.7493132 0.6756500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470520416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842184874581E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001710866 -0.000010856 -0.002943587 2 6 0.000348612 -0.000008135 0.000342755 3 6 -0.000492221 0.000054970 0.002996233 4 6 -0.000492222 -0.000054968 0.002996232 5 6 0.000348610 0.000008135 0.000342754 6 6 0.001710866 0.000010852 -0.002943589 7 1 0.000225166 -0.000009586 -0.000480536 8 1 0.000028313 -0.000000919 0.000029618 9 1 0.000028313 0.000000919 0.000029618 10 1 0.000225166 0.000009586 -0.000480537 11 6 -0.000031530 -0.001344913 0.003401574 12 1 0.000032376 0.000068466 0.000597210 13 1 0.000121870 -0.000476854 0.000368815 14 6 -0.000031529 0.001344917 0.003401573 15 1 0.000032377 -0.000068465 0.000597209 16 1 0.000121870 0.000476854 0.000368814 17 16 -0.002376407 0.000000007 -0.002471197 18 8 -0.001481539 0.000000002 -0.001140091 19 8 -0.000028956 -0.000000010 -0.005012868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012868 RMS 0.001397335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471590 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34780 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935290 0.697705 0.347177 2 6 0 1.820161 1.415180 -0.113775 3 6 0 0.685582 0.713060 -0.503560 4 6 0 0.685582 -0.713060 -0.503560 5 6 0 1.820161 -1.415180 -0.113775 6 6 0 2.935290 -0.697705 0.347177 7 1 0 3.801801 1.240836 0.723185 8 1 0 1.828817 2.503111 -0.114960 9 1 0 1.828817 -2.503111 -0.114960 10 1 0 3.801801 -1.240836 0.723185 11 6 0 -0.682950 -1.295396 -0.664373 12 1 0 -0.789155 -2.293835 -0.208271 13 1 0 -0.969768 -1.443029 -1.721221 14 6 0 -0.682950 1.295396 -0.664373 15 1 0 -0.789155 2.293835 -0.208271 16 1 0 -0.969768 1.443029 -1.721221 17 16 0 -1.631266 0.000000 0.142268 18 8 0 -1.356225 0.000000 1.561553 19 8 0 -3.010352 0.000000 -0.277185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403838 0.000000 3 C 2.405239 1.390026 0.000000 4 C 2.788404 2.443073 1.426120 0.000000 5 C 2.433162 2.830361 2.443073 1.390026 0.000000 6 C 1.395410 2.433162 2.788404 2.405239 1.403838 7 H 1.089594 2.158193 3.390320 3.877297 3.417868 8 H 2.167336 1.087966 2.159231 3.435368 3.918301 9 H 3.418051 3.918301 3.435368 2.159231 1.087966 10 H 2.156424 3.417868 3.877297 3.390320 2.158193 11 C 4.252922 3.730408 2.435700 1.495946 2.565749 12 H 4.809296 4.535885 3.362062 2.181947 2.754903 13 H 4.910243 4.305455 2.978524 2.180765 3.219994 14 C 3.804225 2.565749 1.495946 2.435700 3.730408 15 H 4.089944 2.754903 2.181947 3.362062 4.535885 16 H 4.481435 3.219994 2.180765 2.978524 4.305455 17 S 4.624091 3.739069 2.508652 2.508652 3.739069 18 O 4.514267 3.859908 2.990338 2.990338 3.859908 19 O 6.018911 5.036198 3.770893 3.770893 5.036198 6 7 8 9 10 6 C 0.000000 7 H 2.156424 0.000000 8 H 3.418051 2.487668 0.000000 9 H 2.167336 4.314196 5.006222 0.000000 10 H 1.089594 2.481672 4.314196 2.487668 0.000000 11 C 3.804225 5.335802 4.586881 2.840669 4.694815 12 H 4.089944 5.868423 5.465636 2.627980 4.801384 13 H 4.481435 5.995508 5.097467 3.396458 5.365061 14 C 4.252922 4.694814 2.840669 4.586881 5.335801 15 H 4.809296 4.801384 2.627980 5.465636 5.868422 16 H 4.910244 5.365061 3.396458 5.097467 5.995509 17 S 4.624091 5.603156 4.278306 4.278306 5.603156 18 O 4.514267 5.371012 4.384148 4.384148 5.371012 19 O 6.018911 6.996131 5.450637 5.450637 6.996131 11 12 13 14 15 11 C 0.000000 12 H 1.102810 0.000000 13 H 1.104983 1.745139 0.000000 14 C 2.590792 3.619653 2.949265 0.000000 15 H 3.619653 4.587670 4.035566 1.102810 0.000000 16 H 2.949265 4.035566 2.886057 1.104983 1.745139 17 S 1.796670 2.468544 2.447959 1.796670 2.468544 18 O 2.661973 2.952207 3.606700 2.661973 2.952207 19 O 2.691611 3.193767 2.886444 2.691611 3.193767 16 17 18 19 16 H 0.000000 17 S 2.447959 0.000000 18 O 3.606700 1.445689 0.000000 19 O 2.886443 1.441464 2.473276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991939 0.7485500 0.6738212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309164973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849502959139E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744870 -0.000005183 -0.002814854 2 6 0.000472299 -0.000033182 0.000313319 3 6 -0.000271428 0.000040980 0.002646771 4 6 -0.000271429 -0.000040978 0.002646772 5 6 0.000472298 0.000033181 0.000313316 6 6 0.001744869 0.000005180 -0.002814855 7 1 0.000216798 -0.000009053 -0.000457565 8 1 0.000034855 -0.000002910 0.000038195 9 1 0.000034854 0.000002910 0.000038195 10 1 0.000216797 0.000009052 -0.000457565 11 6 0.000068041 -0.001004830 0.002975855 12 1 0.000029792 0.000061579 0.000493151 13 1 0.000112016 -0.000371545 0.000317229 14 6 0.000068041 0.001004833 0.002975855 15 1 0.000029792 -0.000061579 0.000493151 16 1 0.000112016 0.000371545 0.000317229 17 16 -0.002392933 0.000000005 -0.001765366 18 8 -0.002389514 0.000000002 -0.000620386 19 8 -0.000032034 -0.000000008 -0.004638448 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638448 RMS 0.001287267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933973 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59177 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942143 0.697626 0.336458 2 6 0 1.822137 1.415128 -0.112677 3 6 0 0.684790 0.713134 -0.493809 4 6 0 0.684790 -0.713134 -0.493809 5 6 0 1.822137 -1.415128 -0.112678 6 6 0 2.942143 -0.697626 0.336458 7 1 0 3.812691 1.240822 0.702915 8 1 0 1.830554 2.503075 -0.113167 9 1 0 1.830554 -2.503075 -0.113167 10 1 0 3.812691 -1.240822 0.702915 11 6 0 -0.682485 -1.298679 -0.653354 12 1 0 -0.787863 -2.292656 -0.186598 13 1 0 -0.965233 -1.458563 -1.709391 14 6 0 -0.682485 1.298679 -0.653354 15 1 0 -0.787863 2.292656 -0.186597 16 1 0 -0.965233 1.458564 -1.709391 17 16 0 -1.634718 0.000000 0.140124 18 8 0 -1.364296 0.000000 1.560338 19 8 0 -3.010466 0.000000 -0.290306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405249 1.389825 0.000000 4 C 2.788410 2.443014 1.426268 0.000000 5 C 2.433077 2.830255 2.443014 1.389825 0.000000 6 C 1.395253 2.433077 2.788410 2.405249 1.403903 7 H 1.089590 2.158212 3.390335 3.877352 3.417831 8 H 2.167357 1.087980 2.159063 3.435355 3.918211 9 H 3.417935 3.918211 3.435355 2.159063 1.087980 10 H 2.156323 3.417831 3.877352 3.390335 2.158212 11 C 4.254749 3.732319 2.437680 1.495914 2.564961 12 H 4.809191 4.534890 3.361229 2.181279 2.754564 13 H 4.909403 4.310108 2.986049 2.180798 3.212603 14 C 3.805117 2.564960 1.495914 2.437680 3.732319 15 H 4.090312 2.754564 2.181279 3.361229 4.534890 16 H 4.475725 3.212602 2.180798 2.986049 4.310108 17 S 4.633884 3.743841 2.508097 2.508097 3.743840 18 O 4.531002 3.867160 2.987781 2.987780 3.867159 19 O 6.026033 5.038670 3.768938 3.768938 5.038670 6 7 8 9 10 6 C 0.000000 7 H 2.156323 0.000000 8 H 3.417935 2.487597 0.000000 9 H 2.167357 4.314119 5.006150 0.000000 10 H 1.089590 2.481645 4.314119 2.487597 0.000000 11 C 3.805117 5.338084 4.589172 2.838615 4.695681 12 H 4.090312 5.868714 5.464479 2.627884 4.802363 13 H 4.475725 5.994536 5.104795 3.384577 5.356790 14 C 4.254749 4.695681 2.838615 4.589172 5.338084 15 H 4.809191 4.802363 2.627884 5.464479 5.868714 16 H 4.909403 5.356789 3.384577 5.104795 5.994536 17 S 4.633884 5.615215 4.282248 4.282248 5.615215 18 O 4.531002 5.392218 4.390110 4.390110 5.392217 19 O 6.026033 7.005826 5.452727 5.452727 7.005826 11 12 13 14 15 11 C 0.000000 12 H 1.103158 0.000000 13 H 1.104864 1.745299 0.000000 14 C 2.597358 3.623072 2.966066 0.000000 15 H 3.623072 4.585312 4.052407 1.103158 0.000000 16 H 2.966066 4.052407 2.917127 1.104864 1.745299 17 S 1.795250 2.465802 2.448739 1.795250 2.465802 18 O 2.655535 2.939443 3.602469 2.655535 2.939444 19 O 2.690329 3.194838 2.885167 2.690328 3.194838 16 17 18 19 16 H 0.000000 17 S 2.448739 0.000000 18 O 3.602469 1.445730 0.000000 19 O 2.885167 1.441510 2.476844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060371 0.7473367 0.6718009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856219724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856243373925E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001736511 -0.000000912 -0.002692505 2 6 0.000563798 -0.000045793 0.000262652 3 6 -0.000108640 0.000029931 0.002377850 4 6 -0.000108641 -0.000029930 0.002377849 5 6 0.000563797 0.000045793 0.000262651 6 6 0.001736511 0.000000909 -0.002692507 7 1 0.000206784 -0.000008593 -0.000434888 8 1 0.000041275 -0.000004033 0.000038325 9 1 0.000041275 0.000004033 0.000038325 10 1 0.000206785 0.000008593 -0.000434888 11 6 0.000141625 -0.000748993 0.002653351 12 1 0.000027780 0.000053537 0.000415292 13 1 0.000103165 -0.000292373 0.000275085 14 6 0.000141626 0.000748995 0.002653351 15 1 0.000027780 -0.000053537 0.000415292 16 1 0.000103165 0.000292373 0.000275085 17 16 -0.002344102 0.000000004 -0.001228605 18 8 -0.003082713 0.000000003 -0.000234365 19 8 0.000002219 -0.000000007 -0.004327349 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327349 RMS 0.001216400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223969 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83582 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949328 0.697559 0.325559 2 6 0 1.824551 1.415037 -0.111742 3 6 0 0.684514 0.713177 -0.484430 4 6 0 0.684514 -0.713177 -0.484430 5 6 0 1.824551 -1.415037 -0.111742 6 6 0 2.949328 -0.697559 0.325559 7 1 0 3.823777 1.240834 0.682470 8 1 0 1.832686 2.503002 -0.111387 9 1 0 1.832686 -2.503002 -0.111387 10 1 0 3.823777 -1.240834 0.682470 11 6 0 -0.681739 -1.301296 -0.642819 12 1 0 -0.786546 -2.291363 -0.167032 13 1 0 -0.960691 -1.471703 -1.698162 14 6 0 -0.681739 1.301296 -0.642819 15 1 0 -0.786546 2.291363 -0.167031 16 1 0 -0.960691 1.471704 -1.698162 17 16 0 -1.638278 0.000000 0.138560 18 8 0 -1.374698 0.000000 1.560083 19 8 0 -3.010458 0.000000 -0.303384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788483 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442923 1.389672 0.000000 6 C 1.395118 2.432985 2.788483 2.405350 1.403969 7 H 1.089585 2.158246 3.390435 3.877472 3.417796 8 H 2.167356 1.087995 2.158919 3.435297 3.918047 9 H 3.417806 3.918047 3.435297 2.158919 1.087995 10 H 2.156250 3.417796 3.877472 3.390435 2.158246 11 C 4.256503 3.733898 2.439228 1.495867 2.564463 12 H 4.809684 4.534125 3.360360 2.180695 2.754784 13 H 4.908095 4.313649 2.992248 2.180644 3.205856 14 C 3.806166 2.564463 1.495867 2.439228 3.733898 15 H 4.091407 2.754784 2.180695 3.360360 4.534125 16 H 4.470234 3.205856 2.180644 2.992248 4.313650 17 S 4.644102 3.749156 2.508406 2.508406 3.749156 18 O 4.550586 3.877180 2.988144 2.988144 3.877179 19 O 6.033341 5.041465 3.767522 3.767522 5.041465 6 7 8 9 10 6 C 0.000000 7 H 2.156250 0.000000 8 H 3.417806 2.487513 0.000000 9 H 2.167356 4.314042 5.006003 0.000000 10 H 1.089585 2.481668 4.314042 2.487513 0.000000 11 C 3.806166 5.340271 4.591016 2.837049 4.696778 12 H 4.091407 5.869681 5.463461 2.628358 4.804201 13 H 4.470234 5.993030 5.110684 3.374075 5.349004 14 C 4.256503 4.696778 2.837049 4.591016 5.340270 15 H 4.809684 4.804201 2.628358 5.463461 5.869681 16 H 4.908095 5.349004 3.374075 5.110684 5.993030 17 S 4.644102 5.627571 4.286617 4.286617 5.627571 18 O 4.550586 5.416088 4.398425 4.398424 5.416088 19 O 6.033341 7.015579 5.455083 5.455083 7.015579 11 12 13 14 15 11 C 0.000000 12 H 1.103445 0.000000 13 H 1.104808 1.745431 0.000000 14 C 2.602592 3.625543 2.980116 0.000000 15 H 3.625543 4.582726 4.066369 1.103445 0.000000 16 H 2.980116 4.066369 2.943407 1.104808 1.745431 17 S 1.794127 2.463570 2.449201 1.794127 2.463570 18 O 2.650724 2.929026 3.599093 2.650724 2.929026 19 O 2.689149 3.196048 2.883204 2.689149 3.196048 16 17 18 19 16 H 0.000000 17 S 2.449201 0.000000 18 O 3.599093 1.445753 0.000000 19 O 2.883203 1.441594 2.479561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123767 0.7457837 0.6696618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175547560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862588310605E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001700028 0.000002220 -0.002578003 2 6 0.000626635 -0.000051132 0.000203620 3 6 0.000007483 0.000021232 0.002169245 4 6 0.000007483 -0.000021231 0.002169244 5 6 0.000626634 0.000051131 0.000203618 6 6 0.001700028 -0.000002222 -0.002578004 7 1 0.000196292 -0.000008092 -0.000413170 8 1 0.000046663 -0.000004540 0.000033799 9 1 0.000046663 0.000004540 0.000033799 10 1 0.000196292 0.000008092 -0.000413170 11 6 0.000193939 -0.000564894 0.002416427 12 1 0.000026675 0.000046551 0.000358940 13 1 0.000095436 -0.000235235 0.000243152 14 6 0.000193939 0.000564895 0.002416427 15 1 0.000026675 -0.000046550 0.000358940 16 1 0.000095437 0.000235235 0.000243152 17 16 -0.002265560 0.000000003 -0.000827791 18 8 -0.003576013 0.000000003 0.000038231 19 8 0.000055272 -0.000000006 -0.004078455 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078455 RMS 0.001169269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583284 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07996 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956649 0.697503 0.314628 2 6 0 1.827298 1.414926 -0.111019 3 6 0 0.684643 0.713193 -0.475415 4 6 0 0.684643 -0.713193 -0.475415 5 6 0 1.827298 -1.414926 -0.111019 6 6 0 2.956649 -0.697503 0.314628 7 1 0 3.834821 1.240860 0.662131 8 1 0 1.835160 2.502907 -0.109819 9 1 0 1.835160 -2.502907 -0.109819 10 1 0 3.834820 -1.240860 0.662131 11 6 0 -0.680774 -1.303390 -0.632686 12 1 0 -0.785190 -2.290007 -0.149153 13 1 0 -0.956207 -1.482940 -1.687435 14 6 0 -0.680774 1.303390 -0.632686 15 1 0 -0.785190 2.290007 -0.149152 16 1 0 -0.956207 1.482941 -1.687435 17 16 0 -1.641863 0.000000 0.137475 18 8 0 -1.386906 0.000000 1.560572 19 8 0 -3.010272 0.000000 -0.316358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405499 1.389559 0.000000 4 C 2.788592 2.442813 1.426387 0.000000 5 C 2.432893 2.829852 2.442813 1.389559 0.000000 6 C 1.395006 2.432893 2.788592 2.405499 1.404032 7 H 1.089578 2.158288 3.390584 3.877622 3.417764 8 H 2.167343 1.088010 2.158802 3.435207 3.917841 9 H 3.417677 3.917841 3.435207 2.158802 1.088010 10 H 2.156199 3.417764 3.877622 3.390584 2.158288 11 C 4.258148 3.735211 2.440432 1.495804 2.564176 12 H 4.810579 4.533551 3.359475 2.180184 2.755415 13 H 4.906428 4.316320 2.997396 2.180342 3.199627 14 C 3.807276 2.564176 1.495804 2.440432 3.735211 15 H 4.092985 2.755415 2.180184 3.359475 4.533550 16 H 4.464932 3.199627 2.180342 2.997397 4.316320 17 S 4.654483 3.754843 2.509365 2.509365 3.754842 18 O 4.572238 3.889388 2.990854 2.990854 3.889388 19 O 6.040596 5.044429 3.766476 3.766476 5.044429 6 7 8 9 10 6 C 0.000000 7 H 2.156199 0.000000 8 H 3.417677 2.487430 0.000000 9 H 2.167343 4.313971 5.005814 0.000000 10 H 1.089578 2.481721 4.313971 2.487430 0.000000 11 C 3.807276 5.342317 4.592517 2.835869 4.697984 12 H 4.092985 5.871091 5.462583 2.629279 4.806598 13 H 4.464932 5.991118 5.115426 3.364660 5.341630 14 C 4.258148 4.697984 2.835869 4.592517 5.342317 15 H 4.810579 4.806598 2.629279 5.462583 5.871091 16 H 4.906428 5.341630 3.364660 5.115426 5.991118 17 S 4.654483 5.639952 4.291315 4.291315 5.639952 18 O 4.572238 5.441816 4.408680 4.408680 5.441815 19 O 6.040596 7.025131 5.457601 5.457601 7.025131 11 12 13 14 15 11 C 0.000000 12 H 1.103685 0.000000 13 H 1.104807 1.745542 0.000000 14 C 2.606780 3.627287 2.991989 0.000000 15 H 3.627287 4.580015 4.078075 1.103685 0.000000 16 H 2.991989 4.078075 2.965881 1.104807 1.745542 17 S 1.793227 2.461743 2.449394 1.793227 2.461743 18 O 2.647230 2.920506 3.596410 2.647230 2.920506 19 O 2.688020 3.197355 2.880650 2.688019 3.197355 16 17 18 19 16 H 0.000000 17 S 2.449394 0.000000 18 O 3.596410 1.445756 0.000000 19 O 2.880650 1.441703 2.481569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182293 0.7439953 0.6674620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329920895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868651282955E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646503 0.000004484 -0.002472005 2 6 0.000665956 -0.000052787 0.000144786 3 6 0.000088274 0.000014496 0.002004222 4 6 0.000088274 -0.000014495 0.002004221 5 6 0.000665955 0.000052787 0.000144785 6 6 0.001646503 -0.000004485 -0.002472007 7 1 0.000185854 -0.000007556 -0.000392865 8 1 0.000050678 -0.000004684 0.000027302 9 1 0.000050678 0.000004684 0.000027302 10 1 0.000185854 0.000007556 -0.000392865 11 6 0.000229474 -0.000436361 0.002245086 12 1 0.000026336 0.000041426 0.000319032 13 1 0.000088704 -0.000195163 0.000220277 14 6 0.000229473 0.000436362 0.002245087 15 1 0.000026336 -0.000041426 0.000319032 16 1 0.000088704 0.000195163 0.000220277 17 16 -0.002175714 0.000000002 -0.000532681 18 8 -0.003904211 0.000000003 0.000221774 19 8 0.000116371 -0.000000005 -0.003880760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904211 RMS 0.001134469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116760 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32417 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963979 0.697457 0.303744 2 6 0 1.830285 1.414804 -0.110521 3 6 0 0.685077 0.713188 -0.466730 4 6 0 0.685077 -0.713188 -0.466730 5 6 0 1.830285 -1.414804 -0.110522 6 6 0 2.963979 -0.697457 0.303744 7 1 0 3.845679 1.240896 0.642040 8 1 0 1.837908 2.502800 -0.108554 9 1 0 1.837908 -2.502800 -0.108554 10 1 0 3.845679 -1.240896 0.642040 11 6 0 -0.679647 -1.305098 -0.622843 12 1 0 -0.783779 -2.288609 -0.132500 13 1 0 -0.951824 -1.492779 -1.677063 14 6 0 -0.679647 1.305098 -0.622843 15 1 0 -0.783779 2.288609 -0.132499 16 1 0 -0.951824 1.492779 -1.677063 17 16 0 -1.645425 0.000000 0.136767 18 8 0 -1.400451 0.000000 1.561602 19 8 0 -3.009874 0.000000 -0.329221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405675 1.389478 0.000000 4 C 2.788718 2.442691 1.426376 0.000000 5 C 2.432802 2.829609 2.442691 1.389478 0.000000 6 C 1.394914 2.432802 2.788718 2.405675 1.404090 7 H 1.089571 2.158335 3.390760 3.877786 3.417734 8 H 2.167323 1.088024 2.158707 3.435096 3.917612 9 H 3.417553 3.917612 3.435096 2.158707 1.088024 10 H 2.156166 3.417734 3.877786 3.390760 2.158335 11 C 4.259672 3.736322 2.441377 1.495727 2.564033 12 H 4.811714 4.533110 3.358576 2.179724 2.756328 13 H 4.904512 4.318358 3.001773 2.179934 3.193784 14 C 3.808386 2.564033 1.495727 2.441377 3.736322 15 H 4.094846 2.756328 2.179724 3.358576 4.533109 16 H 4.459781 3.193784 2.179934 3.001773 4.318359 17 S 4.664862 3.760768 2.510794 2.510794 3.760768 18 O 4.595313 3.903245 2.995362 2.995362 3.903244 19 O 6.047646 5.047439 3.765662 3.765662 5.047439 6 7 8 9 10 6 C 0.000000 7 H 2.156166 0.000000 8 H 3.417553 2.487356 0.000000 9 H 2.167323 4.313907 5.005599 0.000000 10 H 1.089571 2.481792 4.313907 2.487356 0.000000 11 C 3.808386 5.344211 4.593763 2.834972 4.699216 12 H 4.094846 5.872750 5.461814 2.630531 4.809313 13 H 4.459781 5.988927 5.119323 3.356034 5.334578 14 C 4.259672 4.699215 2.834971 4.593763 5.344211 15 H 4.811714 4.809313 2.630531 5.461814 5.872750 16 H 4.904513 5.334578 3.356034 5.119323 5.988928 17 S 4.664862 5.652198 4.296254 4.296254 5.652198 18 O 4.595313 5.468756 4.420452 4.420451 5.468756 19 O 6.047646 7.034329 5.460192 5.460192 7.034329 11 12 13 14 15 11 C 0.000000 12 H 1.103891 0.000000 13 H 1.104845 1.745641 0.000000 14 C 2.610196 3.628500 3.002262 0.000000 15 H 3.628500 4.577218 4.088131 1.103891 0.000000 16 H 3.002262 4.088131 2.985558 1.104845 1.745640 17 S 1.792489 2.460218 2.449378 1.792489 2.460218 18 O 2.644738 2.913416 3.594246 2.644738 2.913416 19 O 2.686905 3.198740 2.877610 2.686904 3.198739 16 17 18 19 16 H 0.000000 17 S 2.449377 0.000000 18 O 3.594246 1.445741 0.000000 19 O 2.877610 1.441828 2.483034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236462 0.7420551 0.6652415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371546299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874496642078E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583459 0.000006148 -0.002374394 2 6 0.000687044 -0.000052799 0.000090816 3 6 0.000143364 0.000009359 0.001870359 4 6 0.000143364 -0.000009359 0.001870358 5 6 0.000687044 0.000052799 0.000090814 6 6 0.001583459 -0.000006149 -0.002374394 7 1 0.000175673 -0.000007032 -0.000374186 8 1 0.000053336 -0.000004654 0.000020430 9 1 0.000053336 0.000004654 0.000020430 10 1 0.000175673 0.000007032 -0.000374186 11 6 0.000252417 -0.000348356 0.002121134 12 1 0.000026506 0.000038048 0.000291091 13 1 0.000082774 -0.000167586 0.000204427 14 6 0.000252417 0.000348357 0.002121134 15 1 0.000026506 -0.000038048 0.000291091 16 1 0.000082774 0.000167586 0.000204427 17 16 -0.002083101 0.000000002 -0.000317443 18 8 -0.004105839 0.000000003 0.000339076 19 8 0.000179794 -0.000000004 -0.003720984 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105839 RMS 0.001105245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814667 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56842 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971240 0.697419 0.292941 2 6 0 1.833438 1.414676 -0.110240 3 6 0 0.685735 0.713166 -0.458329 4 6 0 0.685735 -0.713166 -0.458329 5 6 0 1.833437 -1.414676 -0.110240 6 6 0 2.971240 -0.697419 0.292940 7 1 0 3.856279 1.240937 0.622250 8 1 0 1.840863 2.502684 -0.107617 9 1 0 1.840863 -2.502684 -0.107618 10 1 0 3.856279 -1.240937 0.622250 11 6 0 -0.678401 -1.306535 -0.613185 12 1 0 -0.782300 -2.287172 -0.116670 13 1 0 -0.947561 -1.501650 -1.666901 14 6 0 -0.678401 1.306535 -0.613184 15 1 0 -0.782300 2.287172 -0.116669 16 1 0 -0.947561 1.501651 -1.666900 17 16 0 -1.648939 0.000000 0.136349 18 8 0 -1.414964 0.000000 1.563003 19 8 0 -3.009250 0.000000 -0.341998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405865 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829353 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788851 2.405865 1.404139 7 H 1.089564 2.158383 3.390951 3.877953 3.417706 8 H 2.167298 1.088037 2.158633 3.434969 3.917369 9 H 3.417435 3.917369 3.434969 2.158633 1.088037 10 H 2.156146 3.417706 3.877953 3.390951 2.158383 11 C 4.261077 3.737282 2.442138 1.495638 2.563977 12 H 4.812965 4.532748 3.357661 2.179301 2.757421 13 H 4.902437 4.319966 3.005613 2.179451 3.188214 14 C 3.809457 2.563977 1.495638 2.442138 3.737282 15 H 4.096847 2.757421 2.179301 3.357660 4.532748 16 H 4.454747 3.188214 2.179452 3.005613 4.319966 17 S 4.675144 3.766837 2.512558 2.512558 3.766837 18 O 4.619333 3.918312 3.001220 3.001220 3.918311 19 O 6.054403 5.050410 3.764977 3.764977 5.050410 6 7 8 9 10 6 C 0.000000 7 H 2.156146 0.000000 8 H 3.417435 2.487291 0.000000 9 H 2.167298 4.313851 5.005369 0.000000 10 H 1.089564 2.481874 4.313851 2.487291 0.000000 11 C 3.809457 5.345955 4.594828 2.834266 4.700417 12 H 4.096847 5.874519 5.461116 2.632017 4.812175 13 H 4.454747 5.986558 5.122633 3.347946 5.327764 14 C 4.261077 4.700417 2.834266 4.594828 5.345955 15 H 4.812964 4.812175 2.632017 5.461116 5.874519 16 H 4.902437 5.327763 3.347946 5.122633 5.986558 17 S 4.675144 5.664226 4.301357 4.301356 5.664225 18 O 4.619333 5.496449 4.433375 4.433375 5.496449 19 O 6.054403 7.043095 5.462779 5.462780 7.043095 11 12 13 14 15 11 C 0.000000 12 H 1.104070 0.000000 13 H 1.104914 1.745730 0.000000 14 C 2.613070 3.629332 3.011423 0.000000 15 H 3.629332 4.574344 4.097036 1.104070 0.000000 16 H 3.011423 4.097036 3.003301 1.104914 1.745730 17 S 1.791864 2.458910 2.449203 1.791864 2.458910 18 O 2.642981 2.907356 3.592450 2.642981 2.907356 19 O 2.685783 3.200193 2.874175 2.685783 3.200193 16 17 18 19 16 H 0.000000 17 S 2.449203 0.000000 18 O 3.592450 1.445712 0.000000 19 O 2.874175 1.441965 2.484104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286880 0.7400247 0.6630257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339916759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880159194120E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515725 0.000007375 -0.002284532 2 6 0.000694465 -0.000052162 0.000043665 3 6 0.000180167 0.000005503 0.001758933 4 6 0.000180167 -0.000005502 0.001758932 5 6 0.000694465 0.000052161 0.000043664 6 6 0.001515725 -0.000007377 -0.002284534 7 1 0.000165825 -0.000006557 -0.000357130 8 1 0.000054819 -0.000004552 0.000014001 9 1 0.000054819 0.000004552 0.000014000 10 1 0.000165826 0.000006557 -0.000357130 11 6 0.000266266 -0.000288794 0.002030007 12 1 0.000026945 0.000036004 0.000271556 13 1 0.000077490 -0.000148831 0.000193594 14 6 0.000266266 0.000288795 0.002030007 15 1 0.000026945 -0.000036004 0.000271555 16 1 0.000077490 0.000148831 0.000193594 17 16 -0.001991320 0.000000001 -0.000161347 18 8 -0.004214619 0.000000003 0.000408684 19 8 0.000242535 -0.000000003 -0.003587520 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214619 RMS 0.001078173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630782 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81270 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978387 0.697389 0.282226 2 6 0 1.836700 1.414544 -0.110155 3 6 0 0.686555 0.713130 -0.450167 4 6 0 0.686555 -0.713130 -0.450167 5 6 0 1.836700 -1.414544 -0.110156 6 6 0 2.978387 -0.697389 0.282226 7 1 0 3.866589 1.240981 0.602759 8 1 0 1.843968 2.502564 -0.106996 9 1 0 1.843968 -2.502564 -0.106996 10 1 0 3.866589 -1.240981 0.602759 11 6 0 -0.677069 -1.307787 -0.603622 12 1 0 -0.780746 -2.285692 -0.101345 13 1 0 -0.943427 -1.509888 -1.656828 14 6 0 -0.677069 1.307787 -0.603622 15 1 0 -0.780746 2.285692 -0.101344 16 1 0 -0.943427 1.509889 -1.656827 17 16 0 -1.652393 0.000000 0.136153 18 8 0 -1.430175 0.000000 1.564646 19 8 0 -3.008390 0.000000 -0.354714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389396 0.000000 4 C 2.788988 2.442424 1.426259 0.000000 5 C 2.432627 2.829088 2.442424 1.389396 0.000000 6 C 1.394779 2.432627 2.788988 2.406063 1.404181 7 H 1.089558 2.158430 3.391149 3.878120 3.417676 8 H 2.167269 1.088049 2.158575 3.434830 3.917116 9 H 3.417324 3.917116 3.434830 2.158575 1.088049 10 H 2.156137 3.417676 3.878120 3.391149 2.158430 11 C 4.262372 3.738132 2.442770 1.495539 2.563970 12 H 4.814248 4.532422 3.356722 2.178900 2.758623 13 H 4.900268 4.321297 3.009100 2.178921 3.182828 14 C 3.810469 2.563970 1.495539 2.442770 3.738132 15 H 4.098892 2.758623 2.178900 3.356722 4.532422 16 H 4.449799 3.182828 2.178921 3.009100 4.321297 17 S 4.685277 3.772980 2.514559 2.514559 3.772980 18 O 4.643961 3.934256 3.008085 3.008085 3.934256 19 O 6.060821 5.053281 3.764344 3.764344 5.053281 6 7 8 9 10 6 C 0.000000 7 H 2.156137 0.000000 8 H 3.417324 2.487235 0.000000 9 H 2.167269 4.313801 5.005128 0.000000 10 H 1.089558 2.481962 4.313801 2.487235 0.000000 11 C 3.810469 5.347560 4.595763 2.833683 4.701558 12 H 4.098892 5.876301 5.460454 2.633665 4.815071 13 H 4.449799 5.984085 5.125556 3.340203 5.321118 14 C 4.262372 4.701558 2.833683 4.595763 5.347560 15 H 4.814248 4.815071 2.633665 5.460454 5.876301 16 H 4.900268 5.321118 3.340203 5.125556 5.984085 17 S 4.685277 5.675995 4.306564 4.306564 5.675995 18 O 4.643961 5.524579 4.447160 4.447160 5.524579 19 O 6.060821 7.051392 5.465307 5.465307 7.051392 11 12 13 14 15 11 C 0.000000 12 H 1.104233 0.000000 13 H 1.105004 1.745813 0.000000 14 C 2.615574 3.629893 3.019848 0.000000 15 H 3.629893 4.571384 4.105170 1.104233 0.000000 16 H 3.019848 4.105170 3.019777 1.105004 1.745813 17 S 1.791321 2.457755 2.448913 1.791321 2.457755 18 O 2.641753 2.902011 3.590902 2.641753 2.902011 19 O 2.684645 3.201715 2.870424 2.684645 3.201715 16 17 18 19 16 H 0.000000 17 S 2.448913 0.000000 18 O 3.590902 1.445674 0.000000 19 O 2.870424 1.442109 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334107 0.7379471 0.6608306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263502649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885657641361E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446263 0.000008338 -0.002201526 2 6 0.000691931 -0.000051303 0.000003756 3 6 0.000204125 0.000002633 0.001663937 4 6 0.000204125 -0.000002633 0.001663936 5 6 0.000691931 0.000051302 0.000003754 6 6 0.001446263 -0.000008339 -0.002201526 7 1 0.000156366 -0.000006143 -0.000341597 8 1 0.000055349 -0.000004438 0.000008349 9 1 0.000055349 0.000004438 0.000008349 10 1 0.000156366 0.000006143 -0.000341597 11 6 0.000273640 -0.000248754 0.001960901 12 1 0.000027495 0.000034908 0.000257751 13 1 0.000072723 -0.000136117 0.000186179 14 6 0.000273639 0.000248754 0.001960901 15 1 0.000027495 -0.000034908 0.000257751 16 1 0.000072723 0.000136117 0.000186179 17 16 -0.001901874 0.000000001 -0.000048573 18 8 -0.004257012 0.000000003 0.000444579 19 8 0.000303102 -0.000000003 -0.003471503 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257012 RMS 0.001051725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529151 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05698 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985396 0.697366 0.271595 2 6 0 1.840030 1.414409 -0.110245 3 6 0 0.687495 0.713083 -0.442205 4 6 0 0.687495 -0.713083 -0.442205 5 6 0 1.840030 -1.414409 -0.110245 6 6 0 2.985396 -0.697366 0.271595 7 1 0 3.876599 1.241027 0.583545 8 1 0 1.847177 2.502440 -0.106661 9 1 0 1.847177 -2.502440 -0.106661 10 1 0 3.876599 -1.241027 0.583545 11 6 0 -0.675675 -1.308917 -0.594091 12 1 0 -0.779116 -2.284162 -0.086291 13 1 0 -0.939421 -1.517738 -1.646753 14 6 0 -0.675675 1.308917 -0.594091 15 1 0 -0.779116 2.284162 -0.086290 16 1 0 -0.939421 1.517738 -1.646752 17 16 0 -1.655783 0.000000 0.136123 18 8 0 -1.445888 0.000000 1.566435 19 8 0 -3.007292 0.000000 -0.367394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406264 1.389386 0.000000 4 C 2.789126 2.442285 1.426165 0.000000 5 C 2.432541 2.828818 2.442285 1.389386 0.000000 6 C 1.394732 2.432541 2.789126 2.406264 1.404214 7 H 1.089552 2.158476 3.391353 3.878285 3.417645 8 H 2.167237 1.088061 2.158530 3.434682 3.916857 9 H 3.417218 3.916857 3.434682 2.158530 1.088061 10 H 2.156136 3.417645 3.878285 3.391353 2.158476 11 C 4.263570 3.738901 2.443314 1.495433 2.563983 12 H 4.815511 4.532100 3.355756 2.178511 2.759886 13 H 4.898054 4.322463 3.012366 2.178362 3.177559 14 C 3.811410 2.563983 1.495433 2.443314 3.738901 15 H 4.100921 2.759886 2.178511 3.355756 4.532100 16 H 4.444914 3.177559 2.178362 3.012366 4.322463 17 S 4.695233 3.779148 2.516724 2.516724 3.779148 18 O 4.668962 3.950831 3.015699 3.015699 3.950831 19 O 6.066872 5.056008 3.763713 3.763713 5.056008 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417218 2.487188 0.000000 9 H 2.167237 4.313756 5.004880 0.000000 10 H 1.089552 2.482054 4.313756 2.487188 0.000000 11 C 3.811410 5.349041 4.596609 2.833173 4.702620 12 H 4.100922 5.878037 5.459797 2.635427 4.817935 13 H 4.444914 5.981560 5.128240 3.332664 5.314588 14 C 4.263570 4.702620 2.833173 4.596609 5.349041 15 H 4.815511 4.817935 2.635427 5.459797 5.878037 16 H 4.898054 5.314588 3.332664 5.128240 5.981560 17 S 4.695233 5.687494 4.311830 4.311830 5.687494 18 O 4.668962 5.552935 4.461584 4.461584 5.552935 19 O 6.066872 7.059206 5.467729 5.467729 7.059206 11 12 13 14 15 11 C 0.000000 12 H 1.104384 0.000000 13 H 1.105108 1.745893 0.000000 14 C 2.617834 3.630258 3.027811 0.000000 15 H 3.630258 4.568323 4.112807 1.104384 0.000000 16 H 3.027811 4.112807 3.035476 1.105108 1.745893 17 S 1.790834 2.456707 2.448540 1.790834 2.456707 18 O 2.640902 2.897150 3.589514 2.640902 2.897151 19 O 2.683485 3.203308 2.866422 2.683485 3.203308 16 17 18 19 16 H 0.000000 17 S 2.448540 0.000000 18 O 3.589514 1.445630 0.000000 19 O 2.866422 1.442258 2.485494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378615 0.7358521 0.6586659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162387902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891002379443E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376933 0.000009095 -0.002124442 2 6 0.000682252 -0.000050385 -0.000029323 3 6 0.000219091 0.000000529 0.001581219 4 6 0.000219091 -0.000000529 0.001581218 5 6 0.000682251 0.000050384 -0.000029324 6 6 0.001376934 -0.000009095 -0.002124444 7 1 0.000147310 -0.000005794 -0.000327407 8 1 0.000055142 -0.000004325 0.000003573 9 1 0.000055142 0.000004325 0.000003573 10 1 0.000147310 0.000005794 -0.000327407 11 6 0.000276481 -0.000221828 0.001906136 12 1 0.000028039 0.000034457 0.000247753 13 1 0.000068404 -0.000127463 0.000181015 14 6 0.000276481 0.000221828 0.001906136 15 1 0.000028039 -0.000034457 0.000247753 16 1 0.000068404 0.000127463 0.000181015 17 16 -0.001815284 0.000000001 0.000032715 18 8 -0.004252639 0.000000003 0.000456953 19 8 0.000360620 -0.000000003 -0.003366712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252639 RMS 0.001025327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30128 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992255 0.697347 0.261038 2 6 0 1.843397 1.414271 -0.110487 3 6 0 0.688520 0.713027 -0.434409 4 6 0 0.688520 -0.713027 -0.434410 5 6 0 1.843397 -1.414271 -0.110487 6 6 0 2.992254 -0.697347 0.261038 7 1 0 3.886311 1.241074 0.564577 8 1 0 1.850450 2.502313 -0.106577 9 1 0 1.850450 -2.502313 -0.106577 10 1 0 3.886311 -1.241074 0.564576 11 6 0 -0.674236 -1.309969 -0.584544 12 1 0 -0.777410 -2.282574 -0.071345 13 1 0 -0.935538 -1.525371 -1.636609 14 6 0 -0.674236 1.309969 -0.584544 15 1 0 -0.777410 2.282574 -0.071344 16 1 0 -0.935538 1.525372 -1.636609 17 16 0 -1.659105 0.000000 0.136221 18 8 0 -1.461965 0.000000 1.568299 19 8 0 -3.005956 0.000000 -0.380054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406467 1.389392 0.000000 4 C 2.789264 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789264 2.406467 1.404238 7 H 1.089546 2.158520 3.391559 3.878447 3.417612 8 H 2.167201 1.088072 2.158495 3.434526 3.916593 9 H 3.417117 3.916593 3.434526 2.158495 1.088072 10 H 2.156143 3.417612 3.878447 3.391559 2.158520 11 C 4.264679 3.739612 2.443800 1.495321 2.563998 12 H 4.816719 4.531758 3.354757 2.178129 2.761180 13 H 4.895825 4.323544 3.015506 2.177786 3.172361 14 C 3.812279 2.563998 1.495321 2.443800 3.739612 15 H 4.102901 2.761180 2.178129 3.354757 4.531758 16 H 4.440073 3.172361 2.177786 3.015506 4.323544 17 S 4.705000 3.785307 2.519002 2.519002 3.785307 18 O 4.694176 3.967859 3.023877 3.023877 3.967858 19 O 6.072547 5.058562 3.763046 3.763046 5.058562 6 7 8 9 10 6 C 0.000000 7 H 2.156143 0.000000 8 H 3.417117 2.487147 0.000000 9 H 2.167201 4.313714 5.004627 0.000000 10 H 1.089546 2.482148 4.313714 2.487147 0.000000 11 C 3.812279 5.350411 4.597390 2.832698 4.703596 12 H 4.102901 5.879693 5.459125 2.637267 4.820728 13 H 4.440073 5.979019 5.130787 3.325229 5.308133 14 C 4.264679 4.703596 2.832698 4.597390 5.350411 15 H 4.816719 4.820728 2.637267 5.459125 5.879693 16 H 4.895825 5.308133 3.325229 5.130787 5.979019 17 S 4.705000 5.698719 4.317118 4.317118 5.698719 18 O 4.694176 5.581378 4.476480 4.476480 5.581378 19 O 6.072547 7.066536 5.470013 5.470013 7.066536 11 12 13 14 15 11 C 0.000000 12 H 1.104527 0.000000 13 H 1.105223 1.745971 0.000000 14 C 2.619939 3.630480 3.035503 0.000000 15 H 3.630480 4.565148 4.120135 1.104527 0.000000 16 H 3.035503 4.120135 3.050743 1.105223 1.745971 17 S 1.790388 2.455731 2.448108 1.790388 2.455731 18 O 2.640316 2.892609 3.588219 2.640316 2.892609 19 O 2.682304 3.204974 2.862223 2.682304 3.204974 16 17 18 19 16 H 0.000000 17 S 2.448108 0.000000 18 O 3.588219 1.445584 0.000000 19 O 2.862223 1.442410 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420780 0.7337596 0.6565375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050600441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896199625190E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308847 0.000009690 -0.002052393 2 6 0.000667546 -0.000049460 -0.000056314 3 6 0.000227780 -0.000000981 0.001507868 4 6 0.000227780 0.000000981 0.001507868 5 6 0.000667546 0.000049460 -0.000056316 6 6 0.001308847 -0.000009691 -0.002052393 7 1 0.000138669 -0.000005504 -0.000314380 8 1 0.000054383 -0.000004221 -0.000000362 9 1 0.000054383 0.000004221 -0.000000362 10 1 0.000138669 0.000005504 -0.000314380 11 6 0.000276164 -0.000203580 0.001860435 12 1 0.000028509 0.000034437 0.000240211 13 1 0.000064476 -0.000121472 0.000177296 14 6 0.000276163 0.000203580 0.001860434 15 1 0.000028509 -0.000034437 0.000240211 16 1 0.000064476 0.000121472 0.000177296 17 16 -0.001731745 0.000000001 0.000091144 18 8 -0.004215645 0.000000002 0.000453082 19 8 0.000414643 -0.000000002 -0.003268944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215645 RMS 0.000998830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54558 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998957 0.697334 0.250545 2 6 0 1.846777 1.414132 -0.110860 3 6 0 0.689609 0.712964 -0.426754 4 6 0 0.689608 -0.712964 -0.426754 5 6 0 1.846777 -1.414132 -0.110861 6 6 0 2.998957 -0.697334 0.250545 7 1 0 3.895733 1.241122 0.545820 8 1 0 1.853761 2.502185 -0.106710 9 1 0 1.853761 -2.502185 -0.106710 10 1 0 3.895733 -1.241122 0.545820 11 6 0 -0.672764 -1.310974 -0.574951 12 1 0 -0.775632 -2.280923 -0.056393 13 1 0 -0.931771 -1.532907 -1.626354 14 6 0 -0.672764 1.310974 -0.574951 15 1 0 -0.775632 2.280923 -0.056392 16 1 0 -0.931771 1.532908 -1.626353 17 16 0 -1.662360 0.000000 0.136415 18 8 0 -1.478306 0.000000 1.570186 19 8 0 -3.004382 0.000000 -0.392703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406671 1.389411 0.000000 4 C 2.789402 2.442001 1.425929 0.000000 5 C 2.432369 2.828264 2.442001 1.389411 0.000000 6 C 1.394667 2.432369 2.789402 2.406671 1.404255 7 H 1.089541 2.158561 3.391767 3.878606 3.417576 8 H 2.167162 1.088083 2.158469 3.434365 3.916325 9 H 3.417019 3.916325 3.434365 2.158469 1.088083 10 H 2.156155 3.417576 3.878606 3.391767 2.158561 11 C 4.265710 3.740277 2.444248 1.495205 2.564002 12 H 4.817857 4.531382 3.353723 2.177749 2.762484 13 H 4.893602 4.324591 3.018584 2.177204 3.167200 14 C 3.813074 2.564002 1.495205 2.444248 3.740277 15 H 4.104812 2.762484 2.177749 3.353723 4.531382 16 H 4.435263 3.167200 2.177204 3.018584 4.324591 17 S 4.714570 3.791432 2.521355 2.521355 3.791432 18 O 4.719492 3.985205 3.032481 3.032481 3.985205 19 O 6.077838 5.060923 3.762319 3.762319 5.060923 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417019 2.487112 0.000000 9 H 2.167162 4.313674 5.004369 0.000000 10 H 1.089541 2.482243 4.313674 2.487112 0.000000 11 C 3.813074 5.351681 4.598126 2.832236 4.704484 12 H 4.104812 5.881251 5.458420 2.639166 4.823432 13 H 4.435263 5.976485 5.133271 3.317832 5.301724 14 C 4.265710 4.704484 2.832236 4.598126 5.351681 15 H 4.817856 4.823432 2.639166 5.458420 5.881250 16 H 4.893602 5.301724 3.317831 5.133271 5.976485 17 S 4.714570 5.709675 4.322400 4.322400 5.709675 18 O 4.719492 5.609813 4.491723 4.491723 5.609813 19 O 6.077838 7.073386 5.472136 5.472136 7.073386 11 12 13 14 15 11 C 0.000000 12 H 1.104665 0.000000 13 H 1.105345 1.746048 0.000000 14 C 2.621948 3.630593 3.043057 0.000000 15 H 3.630593 4.561845 4.127282 1.104665 0.000000 16 H 3.043057 4.127282 3.065815 1.105345 1.746048 17 S 1.789971 2.454805 2.447635 1.789971 2.454805 18 O 2.639917 2.888272 3.586973 2.639917 2.888272 19 O 2.681102 3.206718 2.857869 2.681102 3.206718 16 17 18 19 16 H 0.000000 17 S 2.447635 0.000000 18 O 3.586973 1.445536 0.000000 19 O 2.857868 1.442564 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460898 0.7316832 0.6544489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937894976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901253507083E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242639 0.000010175 -0.001984588 2 6 0.000649409 -0.000048545 -0.000078058 3 6 0.000232080 -0.000002049 0.001441801 4 6 0.000232080 0.000002049 0.001441801 5 6 0.000649409 0.000048544 -0.000078059 6 6 0.001242640 -0.000010175 -0.001984590 7 1 0.000130437 -0.000005263 -0.000302341 8 1 0.000053221 -0.000004125 -0.000003545 9 1 0.000053221 0.000004125 -0.000003546 10 1 0.000130437 0.000005263 -0.000302341 11 6 0.000273649 -0.000190975 0.001820250 12 1 0.000028871 0.000034705 0.000234203 13 1 0.000060896 -0.000117187 0.000174475 14 6 0.000273649 0.000190975 0.001820249 15 1 0.000028871 -0.000034705 0.000234203 16 1 0.000060896 0.000117186 0.000174475 17 16 -0.001651309 0.000000001 0.000132973 18 8 -0.004156058 0.000000002 0.000438107 19 8 0.000464964 -0.000000002 -0.003175468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156058 RMS 0.000972264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506278 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78988 # 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 3.005501 0.697324 0.240105 2 6 0 1.850152 1.413992 -0.111347 3 6 0 0.690743 0.712896 -0.419217 4 6 0 0.690743 -0.712896 -0.419217 5 6 0 1.850152 -1.413992 -0.111347 6 6 0 3.005501 -0.697324 0.240105 7 1 0 3.904874 1.241169 0.527244 8 1 0 1.857086 2.502054 -0.107027 9 1 0 1.857086 -2.502054 -0.107027 10 1 0 3.904874 -1.241169 0.527244 11 6 0 -0.671268 -1.311951 -0.565291 12 1 0 -0.773786 -2.279201 -0.041363 13 1 0 -0.928112 -1.540424 -1.615956 14 6 0 -0.671268 1.311952 -0.565291 15 1 0 -0.773786 2.279201 -0.041362 16 1 0 -0.928112 1.540425 -1.615956 17 16 0 -1.665547 0.000000 0.136685 18 8 0 -1.494841 0.000000 1.572059 19 8 0 -3.002572 0.000000 -0.405347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406875 1.389442 0.000000 4 C 2.789539 2.441857 1.425793 0.000000 5 C 2.432283 2.827983 2.441857 1.389442 0.000000 6 C 1.394647 2.432283 2.789539 2.406875 1.404265 7 H 1.089537 2.158599 3.391976 3.878762 3.417537 8 H 2.167120 1.088093 2.158449 3.434199 3.916054 9 H 3.416925 3.916054 3.434199 2.158449 1.088093 10 H 2.156172 3.417537 3.878762 3.391976 2.158599 11 C 4.266670 3.740908 2.444672 1.495085 2.563989 12 H 4.818914 4.530963 3.352651 2.177368 2.763791 13 H 4.891399 4.325642 3.021644 2.176621 3.162054 14 C 3.813798 2.563989 1.495085 2.444672 3.740908 15 H 4.106649 2.763791 2.177368 3.352651 4.530963 16 H 4.430473 3.162054 2.176621 3.021644 4.325642 17 S 4.723943 3.797504 2.523758 2.523758 3.797504 18 O 4.744833 4.002776 3.041411 3.041411 4.002776 19 O 6.082746 5.063076 3.761515 3.761515 5.063077 6 7 8 9 10 6 C 0.000000 7 H 2.156172 0.000000 8 H 3.416925 2.487080 0.000000 9 H 2.167120 4.313636 5.004109 0.000000 10 H 1.089537 2.482338 4.313636 2.487080 0.000000 11 C 3.813798 5.352863 4.598828 2.831770 4.705287 12 H 4.106649 5.882702 5.457674 2.641110 4.826043 13 H 4.430473 5.973971 5.135740 3.310427 5.295339 14 C 4.266670 4.705287 2.831770 4.598828 5.352863 15 H 4.818914 4.826043 2.641110 5.457674 5.882702 16 H 4.891399 5.295339 3.310427 5.135740 5.973971 17 S 4.723943 5.720370 4.327657 4.327657 5.720370 18 O 4.744833 5.638180 4.507219 4.507219 5.638180 19 O 6.082746 7.079763 5.474079 5.474079 7.079763 11 12 13 14 15 11 C 0.000000 12 H 1.104800 0.000000 13 H 1.105471 1.746125 0.000000 14 C 2.623903 3.630618 3.050559 0.000000 15 H 3.630618 4.558403 4.134332 1.104800 0.000000 16 H 3.050560 4.134332 3.080849 1.105471 1.746125 17 S 1.789575 2.453915 2.447135 1.789575 2.453915 18 O 2.639650 2.884061 3.585740 2.639650 2.884061 19 O 2.679884 3.208540 2.853396 2.679884 3.208540 16 17 18 19 16 H 0.000000 17 S 2.447135 0.000000 18 O 3.585740 1.445489 0.000000 19 O 2.853395 1.442718 2.486642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499199 0.7296320 0.6524021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831035124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906167103363E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001178665 0.000010558 -0.001920347 2 6 0.000628979 -0.000047637 -0.000095382 3 6 0.000233321 -0.000002763 0.001381502 4 6 0.000233322 0.000002763 0.001381501 5 6 0.000628979 0.000047637 -0.000095383 6 6 0.001178665 -0.000010558 -0.001920347 7 1 0.000122601 -0.000005065 -0.000291139 8 1 0.000051773 -0.000004035 -0.000006084 9 1 0.000051773 0.000004035 -0.000006084 10 1 0.000122601 0.000005065 -0.000291139 11 6 0.000269615 -0.000181969 0.001783255 12 1 0.000029111 0.000035157 0.000229110 13 1 0.000057622 -0.000113958 0.000172190 14 6 0.000269615 0.000181969 0.001783254 15 1 0.000029111 -0.000035157 0.000229110 16 1 0.000057622 0.000113958 0.000172190 17 16 -0.001573954 0.000000001 0.000162717 18 8 -0.004080937 0.000000002 0.000415651 19 8 0.000511515 -0.000000002 -0.003084574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080937 RMS 0.000945708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555848 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03418 # 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 3.011887 0.697317 0.229708 2 6 0 1.853512 1.413850 -0.111931 3 6 0 0.691912 0.712824 -0.411780 4 6 0 0.691912 -0.712824 -0.411780 5 6 0 1.853512 -1.413850 -0.111931 6 6 0 3.011887 -0.697317 0.229708 7 1 0 3.913745 1.241216 0.508823 8 1 0 1.860407 2.501923 -0.107501 9 1 0 1.860407 -2.501923 -0.107501 10 1 0 3.913745 -1.241216 0.508823 11 6 0 -0.669754 -1.312914 -0.555552 12 1 0 -0.771878 -2.277406 -0.026208 13 1 0 -0.924552 -1.547974 -1.605398 14 6 0 -0.669754 1.312914 -0.555552 15 1 0 -0.771878 2.277406 -0.026207 16 1 0 -0.924552 1.547974 -1.605398 17 16 0 -1.668668 0.000000 0.137013 18 8 0 -1.511521 0.000000 1.573889 19 8 0 -3.000529 0.000000 -0.417986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789675 2.441714 1.425648 0.000000 5 C 2.432195 2.827700 2.441714 1.389482 0.000000 6 C 1.394633 2.432195 2.789675 2.407079 1.404268 7 H 1.089532 2.158634 3.392184 3.878916 3.417495 8 H 2.167076 1.088104 2.158435 3.434030 3.915782 9 H 3.416833 3.915782 3.434030 2.158435 1.088104 10 H 2.156192 3.417495 3.878916 3.392184 2.158634 11 C 4.267568 3.741512 2.445081 1.494963 2.563954 12 H 4.819890 4.530495 3.351540 2.176985 2.765094 13 H 4.889222 4.326718 3.024713 2.176042 3.156909 14 C 3.814456 2.563954 1.494963 2.445081 3.741512 15 H 4.108411 2.765094 2.176985 3.351540 4.530495 16 H 4.425696 3.156909 2.176042 3.024713 4.326718 17 S 4.733121 3.803511 2.526189 2.526189 3.803510 18 O 4.770146 4.020498 3.050593 3.050593 4.020498 19 O 6.087274 5.065013 3.760622 3.760622 5.065013 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416833 2.487053 0.000000 9 H 2.167076 4.313600 5.003846 0.000000 10 H 1.089532 2.482433 4.313600 2.487053 0.000000 11 C 3.814456 5.353965 4.599505 2.831291 4.706007 12 H 4.108412 5.884048 5.456878 2.643093 4.828561 13 H 4.425696 5.971485 5.138225 3.302986 5.288965 14 C 4.267568 4.706007 2.831291 4.599505 5.353965 15 H 4.819890 4.828561 2.643093 5.456878 5.884048 16 H 4.889222 5.288965 3.302986 5.138225 5.971485 17 S 4.733121 5.730811 4.332872 4.332872 5.730811 18 O 4.770145 5.666436 4.522896 4.522896 5.666436 19 O 6.087274 7.085674 5.475831 5.475831 7.085674 11 12 13 14 15 11 C 0.000000 12 H 1.104933 0.000000 13 H 1.105600 1.746202 0.000000 14 C 2.625829 3.630569 3.058068 0.000000 15 H 3.630569 4.554811 4.141338 1.104933 0.000000 16 H 3.058068 4.141338 3.095948 1.105600 1.746202 17 S 1.789195 2.453049 2.446615 1.789195 2.453049 18 O 2.639476 2.879923 3.584497 2.639476 2.879923 19 O 2.678653 3.210445 2.848833 2.678653 3.210445 16 17 18 19 16 H 0.000000 17 S 2.446615 0.000000 18 O 3.584497 1.445444 0.000000 19 O 2.848833 1.442872 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535867 0.7276119 0.6503981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734694938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910942954300E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117075 0.000010868 -0.001859102 2 6 0.000607103 -0.000046738 -0.000109026 3 6 0.000232423 -0.000003211 0.001325833 4 6 0.000232423 0.000003211 0.001325833 5 6 0.000607103 0.000046738 -0.000109027 6 6 0.001117076 -0.000010868 -0.001859104 7 1 0.000115143 -0.000004900 -0.000280638 8 1 0.000050132 -0.000003951 -0.000008082 9 1 0.000050132 0.000003951 -0.000008082 10 1 0.000115143 0.000004900 -0.000280639 11 6 0.000264528 -0.000175204 0.001747960 12 1 0.000029228 0.000035726 0.000224529 13 1 0.000054619 -0.000111359 0.000170201 14 6 0.000264528 0.000175204 0.001747960 15 1 0.000029228 -0.000035726 0.000224529 16 1 0.000054619 0.000111359 0.000170201 17 16 -0.001499615 0.000000000 0.000183627 18 8 -0.003995225 0.000000002 0.000388257 19 8 0.000554338 -0.000000001 -0.002995232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995225 RMS 0.000919253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627780 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27849 # 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 3.018116 0.697313 0.219347 2 6 0 1.856845 1.413708 -0.112599 3 6 0 0.693107 0.712748 -0.404430 4 6 0 0.693107 -0.712748 -0.404430 5 6 0 1.856845 -1.413708 -0.112599 6 6 0 3.018116 -0.697313 0.219347 7 1 0 3.922355 1.241263 0.490534 8 1 0 1.863713 2.501791 -0.108108 9 1 0 1.863713 -2.501791 -0.108108 10 1 0 3.922355 -1.241263 0.490533 11 6 0 -0.668227 -1.313871 -0.545727 12 1 0 -0.769912 -2.275531 -0.010899 13 1 0 -0.921084 -1.555588 -1.594668 14 6 0 -0.668227 1.313871 -0.545727 15 1 0 -0.769912 2.275531 -0.010899 16 1 0 -0.921085 1.555589 -1.594668 17 16 0 -1.671723 0.000000 0.137386 18 8 0 -1.528307 0.000000 1.575654 19 8 0 -2.998256 0.000000 -0.430621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407281 1.389531 0.000000 4 C 2.789809 2.441571 1.425496 0.000000 5 C 2.432108 2.827416 2.441571 1.389531 0.000000 6 C 1.394625 2.432108 2.789809 2.407281 1.404265 7 H 1.089528 2.158666 3.392393 3.879067 3.417451 8 H 2.167029 1.088114 2.158425 3.433859 3.915507 9 H 3.416744 3.915507 3.433859 2.158425 1.088114 10 H 2.156216 3.417451 3.879067 3.392393 2.158666 11 C 4.268410 3.742095 2.445482 1.494839 2.563894 12 H 4.820785 4.529976 3.350389 2.176599 2.766394 13 H 4.887076 4.327833 3.027810 2.175468 3.151754 14 C 3.815050 2.563894 1.494839 2.445482 3.742095 15 H 4.110103 2.766394 2.176599 3.350389 4.529976 16 H 4.420926 3.151754 2.175468 3.027810 4.327833 17 S 4.742104 3.809442 2.528635 2.528635 3.809442 18 O 4.795392 4.038320 3.059972 3.059972 4.038319 19 O 6.091423 5.066726 3.759635 3.759635 5.066726 6 7 8 9 10 6 C 0.000000 7 H 2.156216 0.000000 8 H 3.416744 2.487028 0.000000 9 H 2.167029 4.313564 5.003582 0.000000 10 H 1.089528 2.482526 4.313564 2.487028 0.000000 11 C 3.815050 5.354996 4.600164 2.830792 4.706649 12 H 4.110103 5.885291 5.456028 2.645113 4.830995 13 H 4.420926 5.969032 5.140747 3.295491 5.282591 14 C 4.268410 4.706649 2.830792 4.600164 5.354996 15 H 4.820785 4.830995 2.645113 5.456027 5.885291 16 H 4.887076 5.282591 3.295490 5.140748 5.969033 17 S 4.742104 5.741006 4.338033 4.338033 5.741006 18 O 4.795392 5.694554 4.538702 4.538702 5.694553 19 O 6.091423 7.091129 5.477382 5.477382 7.091129 11 12 13 14 15 11 C 0.000000 12 H 1.105066 0.000000 13 H 1.105731 1.746280 0.000000 14 C 2.627742 3.630453 3.065618 0.000000 15 H 3.630453 4.551062 4.148332 1.105066 0.000000 16 H 3.065618 4.148332 3.111177 1.105731 1.746280 17 S 1.788828 2.452202 2.446083 1.788828 2.452202 18 O 2.639366 2.875823 3.583228 2.639366 2.875823 19 O 2.677413 3.212433 2.844205 2.677413 3.212433 16 17 18 19 16 H 0.000000 17 S 2.446083 0.000000 18 O 3.583228 1.445401 0.000000 19 O 2.844205 1.443025 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571046 0.7256268 0.6484373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652096953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915583317629E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057911 0.000011114 -0.001800384 2 6 0.000584384 -0.000045845 -0.000119641 3 6 0.000230025 -0.000003455 0.001273940 4 6 0.000230025 0.000003455 0.001273939 5 6 0.000584384 0.000045845 -0.000119643 6 6 0.001057911 -0.000011114 -0.001800384 7 1 0.000108042 -0.000004763 -0.000270730 8 1 0.000048361 -0.000003871 -0.000009635 9 1 0.000048361 0.000003871 -0.000009635 10 1 0.000108042 0.000004763 -0.000270730 11 6 0.000258717 -0.000169792 0.001713443 12 1 0.000029231 0.000036363 0.000220203 13 1 0.000051852 -0.000109110 0.000168357 14 6 0.000258717 0.000169792 0.001713442 15 1 0.000029231 -0.000036363 0.000220203 16 1 0.000051852 0.000109110 0.000168357 17 16 -0.001428198 0.000000000 0.000198037 18 8 -0.003902375 0.000000002 0.000357726 19 8 0.000593525 -0.000000001 -0.002906867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902375 RMS 0.000892973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716953 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52279 # 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 3.024191 0.697311 0.209015 2 6 0 1.860145 1.413565 -0.113340 3 6 0 0.694321 0.712670 -0.397155 4 6 0 0.694321 -0.712669 -0.397155 5 6 0 1.860145 -1.413565 -0.113340 6 6 0 3.024191 -0.697311 0.209015 7 1 0 3.930713 1.241309 0.472356 8 1 0 1.866992 2.501658 -0.108827 9 1 0 1.866992 -2.501658 -0.108827 10 1 0 3.930713 -1.241309 0.472356 11 6 0 -0.666689 -1.314827 -0.535813 12 1 0 -0.767895 -2.273575 0.004579 13 1 0 -0.917701 -1.563287 -1.583761 14 6 0 -0.666689 1.314827 -0.535812 15 1 0 -0.767895 2.273575 0.004579 16 1 0 -0.917701 1.563288 -1.583760 17 16 0 -1.674713 0.000000 0.137795 18 8 0 -1.545174 0.000000 1.577340 19 8 0 -2.995754 0.000000 -0.443247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789943 2.441428 1.425339 0.000000 5 C 2.432019 2.827131 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789943 2.407483 1.404257 7 H 1.089524 2.158695 3.392601 3.879216 3.417404 8 H 2.166980 1.088124 2.158419 3.433685 3.915232 9 H 3.416656 3.915232 3.433685 2.158419 1.088124 10 H 2.156242 3.417404 3.879216 3.392601 2.158695 11 C 4.269200 3.742659 2.445877 1.494713 2.563810 12 H 4.821605 4.529404 3.349197 2.176210 2.767691 13 H 4.884964 4.328997 3.030945 2.174902 3.146583 14 C 3.815586 2.563810 1.494713 2.445877 3.742659 15 H 4.111729 2.767691 2.176210 3.349197 4.529404 16 H 4.416161 3.146583 2.174902 3.030945 4.328997 17 S 4.750897 3.815292 2.531085 2.531085 3.815292 18 O 4.820545 4.056200 3.069506 3.069506 4.056200 19 O 6.095198 5.068211 3.758547 3.758547 5.068211 6 7 8 9 10 6 C 0.000000 7 H 2.156242 0.000000 8 H 3.416656 2.487005 0.000000 9 H 2.166980 4.313528 5.003317 0.000000 10 H 1.089524 2.482618 4.313528 2.487005 0.000000 11 C 3.815586 5.355963 4.600806 2.830270 4.707219 12 H 4.111729 5.886437 5.455121 2.647171 4.833353 13 H 4.416161 5.966615 5.143319 3.287931 5.276211 14 C 4.269200 4.707219 2.830270 4.600806 5.355963 15 H 4.821605 4.833353 2.647171 5.455120 5.886436 16 H 4.884964 5.276211 3.287931 5.143319 5.966615 17 S 4.750897 5.750963 4.343132 4.343132 5.750963 18 O 4.820545 5.722515 4.554595 4.554594 5.722514 19 O 6.095198 7.096134 5.478726 5.478726 7.096134 11 12 13 14 15 11 C 0.000000 12 H 1.105198 0.000000 13 H 1.105864 1.746360 0.000000 14 C 2.629653 3.630274 3.073230 0.000000 15 H 3.630274 4.547149 4.155331 1.105198 0.000000 16 H 3.073230 4.155331 3.126575 1.105864 1.746360 17 S 1.788471 2.451368 2.445545 1.788471 2.451368 18 O 2.639302 2.871738 3.581919 2.639302 2.871738 19 O 2.676169 3.214506 2.839532 2.676169 3.214506 16 17 18 19 16 H 0.000000 17 S 2.445545 0.000000 18 O 3.581919 1.445361 0.000000 19 O 2.839532 1.443177 2.487359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604850 0.7236790 0.6465198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585453663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920090298844E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001129 0.000011332 -0.001743808 2 6 0.000561275 -0.000044961 -0.000127774 3 6 0.000226560 -0.000003559 0.001225156 4 6 0.000226560 0.000003558 0.001225157 5 6 0.000561275 0.000044961 -0.000127775 6 6 0.001001129 -0.000011332 -0.001743810 7 1 0.000101276 -0.000004648 -0.000261319 8 1 0.000046514 -0.000003794 -0.000010826 9 1 0.000046514 0.000003794 -0.000010826 10 1 0.000101276 0.000004648 -0.000261320 11 6 0.000252416 -0.000165158 0.001679150 12 1 0.000029128 0.000037033 0.000215974 13 1 0.000049291 -0.000107035 0.000166562 14 6 0.000252416 0.000165158 0.001679150 15 1 0.000029128 -0.000037033 0.000215974 16 1 0.000049291 0.000107035 0.000166562 17 16 -0.001359592 0.000000000 0.000207631 18 8 -0.003804805 0.000000002 0.000325327 19 8 0.000629218 -0.000000001 -0.002819185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804805 RMS 0.000866931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821641 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76709 # 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 3.030114 0.697312 0.198708 2 6 0 1.863406 1.413423 -0.114144 3 6 0 0.695549 0.712589 -0.389946 4 6 0 0.695549 -0.712589 -0.389946 5 6 0 1.863406 -1.413423 -0.114145 6 6 0 3.030114 -0.697312 0.198708 7 1 0 3.938827 1.241355 0.454275 8 1 0 1.870238 2.501526 -0.109641 9 1 0 1.870238 -2.501526 -0.109642 10 1 0 3.938826 -1.241355 0.454275 11 6 0 -0.665144 -1.315784 -0.525807 12 1 0 -0.765830 -2.271532 0.020235 13 1 0 -0.914396 -1.571082 -1.572672 14 6 0 -0.665144 1.315784 -0.525807 15 1 0 -0.765830 2.271532 0.020235 16 1 0 -0.914396 1.571082 -1.572671 17 16 0 -1.677640 0.000000 0.138234 18 8 0 -1.562101 0.000000 1.578933 19 8 0 -2.993028 0.000000 -0.455861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790077 2.441286 1.425177 0.000000 5 C 2.431930 2.826845 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407684 1.404243 7 H 1.089521 2.158721 3.392809 3.879362 3.417355 8 H 2.166929 1.088134 2.158416 3.433511 3.914957 9 H 3.416571 3.914957 3.433511 2.158416 1.088134 10 H 2.156270 3.417355 3.879362 3.392809 2.158721 11 C 4.269943 3.743207 2.446271 1.494587 2.563702 12 H 4.822353 4.528779 3.347963 2.175818 2.768988 13 H 4.882884 4.330214 3.034125 2.174345 3.141392 14 C 3.816067 2.563702 1.494587 2.446271 3.743207 15 H 4.113298 2.768988 2.175818 3.347963 4.528779 16 H 4.411397 3.141392 2.174345 3.034125 4.330214 17 S 4.759501 3.821055 2.533532 2.533532 3.821055 18 O 4.845586 4.074110 3.079164 3.079163 4.074110 19 O 6.098602 5.069466 3.757356 3.757356 5.069466 6 7 8 9 10 6 C 0.000000 7 H 2.156270 0.000000 8 H 3.416571 2.486984 0.000000 9 H 2.166929 4.313492 5.003051 0.000000 10 H 1.089521 2.482709 4.313492 2.486984 0.000000 11 C 3.816067 5.356871 4.601436 2.829724 4.707722 12 H 4.113298 5.887492 5.454155 2.649268 4.835644 13 H 4.411397 5.964234 5.145947 3.280300 5.269820 14 C 4.269943 4.707722 2.829724 4.601436 5.356871 15 H 4.822353 4.835644 2.649268 5.454155 5.887492 16 H 4.882884 5.269820 3.280300 5.145948 5.964234 17 S 4.759501 5.760689 4.348162 4.348161 5.760689 18 O 4.845586 5.750306 4.570543 4.570543 5.750306 19 O 6.098602 7.100698 5.479858 5.479859 7.100698 11 12 13 14 15 11 C 0.000000 12 H 1.105330 0.000000 13 H 1.105997 1.746441 0.000000 14 C 2.631568 3.630033 3.080916 0.000000 15 H 3.630033 4.543065 4.162344 1.105330 0.000000 16 H 3.080916 4.162344 3.142163 1.105997 1.746441 17 S 1.788124 2.450547 2.445002 1.788124 2.450547 18 O 2.639270 2.867655 3.580563 2.639270 2.867655 19 O 2.674925 3.216665 2.834832 2.674925 3.216665 16 17 18 19 16 H 0.000000 17 S 2.445002 0.000000 18 O 3.580563 1.445324 0.000000 19 O 2.834832 1.443327 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637374 0.7217701 0.6446453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536283179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924465919512E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946715 0.000011429 -0.001689064 2 6 0.000537975 -0.000044082 -0.000133902 3 6 0.000222394 -0.000003463 0.001178978 4 6 0.000222394 0.000003462 0.001178977 5 6 0.000537975 0.000044082 -0.000133903 6 6 0.000946715 -0.000011430 -0.001689064 7 1 0.000094825 -0.000004551 -0.000252328 8 1 0.000044624 -0.000003719 -0.000011721 9 1 0.000044624 0.000003719 -0.000011721 10 1 0.000094825 0.000004551 -0.000252328 11 6 0.000245777 -0.000160941 0.001644773 12 1 0.000028934 0.000037715 0.000211745 13 1 0.000046912 -0.000105024 0.000164758 14 6 0.000245777 0.000160941 0.001644773 15 1 0.000028934 -0.000037715 0.000211745 16 1 0.000046912 0.000105024 0.000164758 17 16 -0.001293672 0.000000000 0.000213653 18 8 -0.003704212 0.000000001 0.000291953 19 8 0.000661571 -0.000000001 -0.002732082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704212 RMS 0.000841172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939959 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01140 # 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 3.035888 0.697314 0.188419 2 6 0 1.866625 1.413280 -0.115005 3 6 0 0.696788 0.712506 -0.382795 4 6 0 0.696788 -0.712506 -0.382795 5 6 0 1.866625 -1.413280 -0.115006 6 6 0 3.035887 -0.697314 0.188419 7 1 0 3.946703 1.241399 0.436277 8 1 0 1.873443 2.501393 -0.110538 9 1 0 1.873443 -2.501393 -0.110538 10 1 0 3.946703 -1.241399 0.436277 11 6 0 -0.663594 -1.316744 -0.515711 12 1 0 -0.763723 -2.269402 0.036071 13 1 0 -0.911164 -1.578977 -1.561401 14 6 0 -0.663594 1.316745 -0.515711 15 1 0 -0.763723 2.269402 0.036072 16 1 0 -0.911164 1.578977 -1.561400 17 16 0 -1.680504 0.000000 0.138696 18 8 0 -1.579072 0.000000 1.580423 19 8 0 -2.990078 0.000000 -0.468460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407883 1.389717 0.000000 4 C 2.790209 2.441146 1.425012 0.000000 5 C 2.431841 2.826560 2.441146 1.389717 0.000000 6 C 1.394628 2.431841 2.790209 2.407883 1.404225 7 H 1.089517 2.158745 3.393015 3.879507 3.417303 8 H 2.166876 1.088144 2.158416 3.433335 3.914681 9 H 3.416486 3.914681 3.433335 2.158416 1.088144 10 H 2.156300 3.417303 3.879507 3.393015 2.158745 11 C 4.270643 3.743742 2.446664 1.494460 2.563570 12 H 4.823034 4.528101 3.346688 2.175424 2.770289 13 H 4.880839 4.331486 3.037353 2.173797 3.136180 14 C 3.816498 2.563570 1.494460 2.446664 3.743742 15 H 4.114816 2.770289 2.175424 3.346688 4.528101 16 H 4.406633 3.136180 2.173797 3.037353 4.331486 17 S 4.767921 3.826728 2.535969 2.535969 3.826728 18 O 4.870500 4.092025 3.088921 3.088921 4.092024 19 O 6.101639 5.070488 3.756060 3.756060 5.070488 6 7 8 9 10 6 C 0.000000 7 H 2.156300 0.000000 8 H 3.416486 2.486965 0.000000 9 H 2.166876 4.313457 5.002786 0.000000 10 H 1.089517 2.482799 4.313457 2.486965 0.000000 11 C 3.816498 5.357725 4.602054 2.829154 4.708163 12 H 4.114816 5.888464 5.453130 2.651407 4.837878 13 H 4.406633 5.961888 5.148637 3.272598 5.263416 14 C 4.270643 4.708163 2.829154 4.602054 5.357725 15 H 4.823034 4.837878 2.651407 5.453130 5.888464 16 H 4.880839 5.263416 3.272597 5.148637 5.961888 17 S 4.767921 5.770189 4.353117 4.353117 5.770189 18 O 4.870500 5.777918 4.586522 4.586521 5.777918 19 O 6.101639 7.104826 5.480777 5.480777 7.104826 11 12 13 14 15 11 C 0.000000 12 H 1.105462 0.000000 13 H 1.106130 1.746523 0.000000 14 C 2.633489 3.629730 3.088683 0.000000 15 H 3.629730 4.538804 4.169374 1.105462 0.000000 16 H 3.088683 4.169374 3.157954 1.106130 1.746523 17 S 1.787784 2.449736 2.444459 1.787784 2.449736 18 O 2.639260 2.863565 3.579151 2.639260 2.863565 19 O 2.673682 3.218912 2.830118 2.673682 3.218912 16 17 18 19 16 H 0.000000 17 S 2.444459 0.000000 18 O 3.579151 1.445290 0.000000 19 O 2.830118 1.443476 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668695 0.7199009 0.6428135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505622836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928712154524E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894500 0.000011553 -0.001635913 2 6 0.000514849 -0.000043211 -0.000138370 3 6 0.000217664 -0.000003331 0.001134989 4 6 0.000217664 0.000003331 0.001134990 5 6 0.000514849 0.000043211 -0.000138371 6 6 0.000894501 -0.000011553 -0.001635915 7 1 0.000088670 -0.000004467 -0.000243697 8 1 0.000042720 -0.000003646 -0.000012380 9 1 0.000042720 0.000003646 -0.000012380 10 1 0.000088671 0.000004467 -0.000243697 11 6 0.000238920 -0.000156917 0.001610152 12 1 0.000028662 0.000038392 0.000207464 13 1 0.000044688 -0.000103012 0.000162914 14 6 0.000238920 0.000156917 0.001610152 15 1 0.000028662 -0.000038392 0.000207464 16 1 0.000044688 0.000103012 0.000162914 17 16 -0.001230315 0.000000000 0.000216982 18 8 -0.003601786 0.000000001 0.000258252 19 8 0.000690754 -0.000000001 -0.002645551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601786 RMS 0.000815731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071765 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25570 # 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 3.041512 0.697318 0.178148 2 6 0 1.869797 1.413137 -0.115916 3 6 0 0.698036 0.712422 -0.375697 4 6 0 0.698036 -0.712422 -0.375698 5 6 0 1.869797 -1.413137 -0.115916 6 6 0 3.041512 -0.697318 0.178147 7 1 0 3.954348 1.241443 0.418353 8 1 0 1.876605 2.501261 -0.111504 9 1 0 1.876605 -2.501261 -0.111504 10 1 0 3.954348 -1.241443 0.418353 11 6 0 -0.662039 -1.317708 -0.505525 12 1 0 -0.761577 -2.267181 0.052088 13 1 0 -0.908000 -1.586974 -1.549947 14 6 0 -0.662039 1.317708 -0.505525 15 1 0 -0.761577 2.267181 0.052088 16 1 0 -0.908000 1.586975 -1.549946 17 16 0 -1.683306 0.000000 0.139178 18 8 0 -1.596077 0.000000 1.581804 19 8 0 -2.986907 0.000000 -0.481039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408081 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826275 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408081 1.404203 7 H 1.089514 2.158767 3.393221 3.879649 3.417250 8 H 2.166822 1.088154 2.158418 3.433159 3.914406 9 H 3.416404 3.914406 3.433159 2.158418 1.088154 10 H 2.156331 3.417250 3.879649 3.393221 2.158767 11 C 4.271304 3.744263 2.447057 1.494333 2.563415 12 H 4.823654 4.527372 3.345370 2.175027 2.771596 13 H 4.878827 4.332814 3.040631 2.173259 3.130946 14 C 3.816882 2.563415 1.494333 2.447057 3.744263 15 H 4.116290 2.771596 2.175027 3.345370 4.527372 16 H 4.401869 3.130946 2.173259 3.040631 4.332814 17 S 4.776158 3.832307 2.538391 2.538391 3.832307 18 O 4.895277 4.109926 3.098759 3.098759 4.109926 19 O 6.104312 5.071277 3.754657 3.754657 5.071277 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416404 2.486947 0.000000 9 H 2.166822 4.313421 5.002521 0.000000 10 H 1.089514 2.482887 4.313421 2.486947 0.000000 11 C 3.816882 5.358530 4.602661 2.828561 4.708545 12 H 4.116291 5.889359 5.452045 2.653593 4.840066 13 H 4.401869 5.959579 5.151389 3.264822 5.256998 14 C 4.271304 4.708545 2.828561 4.602661 5.358530 15 H 4.823654 4.840066 2.653593 5.452045 5.889358 16 H 4.878827 5.256998 3.264821 5.151389 5.959579 17 S 4.776158 5.779469 4.357994 4.357994 5.779469 18 O 4.895277 5.805344 4.602512 4.602511 5.805344 19 O 6.104312 7.108524 5.481479 5.481479 7.108524 11 12 13 14 15 11 C 0.000000 12 H 1.105594 0.000000 13 H 1.106263 1.746607 0.000000 14 C 2.635417 3.629362 3.096530 0.000000 15 H 3.629362 4.534362 4.176418 1.105594 0.000000 16 H 3.096530 4.176418 3.173949 1.106263 1.746607 17 S 1.787452 2.448934 2.443917 1.787452 2.448934 18 O 2.639265 2.859463 3.577680 2.639265 2.859463 19 O 2.672446 3.221247 2.825404 2.672446 3.221247 16 17 18 19 16 H 0.000000 17 S 2.443917 0.000000 18 O 3.577680 1.445260 0.000000 19 O 2.825404 1.443623 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698875 0.7180719 0.6410241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494189196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932830953860E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000844415 0.000011677 -0.001584154 2 6 0.000492003 -0.000042347 -0.000141500 3 6 0.000212546 -0.000003142 0.001092878 4 6 0.000212547 0.000003142 0.001092877 5 6 0.000492003 0.000042347 -0.000141501 6 6 0.000844415 -0.000011677 -0.001584153 7 1 0.000082795 -0.000004395 -0.000235376 8 1 0.000040820 -0.000003575 -0.000012850 9 1 0.000040820 0.000003575 -0.000012850 10 1 0.000082795 0.000004395 -0.000235375 11 6 0.000231924 -0.000152960 0.001575228 12 1 0.000028322 0.000039054 0.000203105 13 1 0.000042602 -0.000100962 0.000161010 14 6 0.000231924 0.000152960 0.001575227 15 1 0.000028322 -0.000039054 0.000203105 16 1 0.000042602 0.000100962 0.000161010 17 16 -0.001169406 0.000000000 0.000218274 18 8 -0.003498374 0.000000001 0.000224694 19 8 0.000716926 0.000000000 -0.002559650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498374 RMS 0.000790633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216100 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50000 # 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 3.046991 0.697324 0.167889 2 6 0 1.872921 1.412995 -0.116872 3 6 0 0.699289 0.712337 -0.368647 4 6 0 0.699289 -0.712337 -0.368648 5 6 0 1.872921 -1.412995 -0.116872 6 6 0 3.046991 -0.697324 0.167889 7 1 0 3.961767 1.241487 0.400493 8 1 0 1.879718 2.501129 -0.112531 9 1 0 1.879718 -2.501129 -0.112532 10 1 0 3.961767 -1.241487 0.400493 11 6 0 -0.660482 -1.318676 -0.495250 12 1 0 -0.759395 -2.264866 0.068283 13 1 0 -0.904900 -1.595074 -1.538310 14 6 0 -0.660482 1.318676 -0.495250 15 1 0 -0.759395 2.264866 0.068283 16 1 0 -0.904901 1.595075 -1.538310 17 16 0 -1.686047 0.000000 0.139676 18 8 0 -1.613105 0.000000 1.583068 19 8 0 -2.983518 0.000000 -0.493595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408278 1.389866 0.000000 4 C 2.790470 2.440869 1.424674 0.000000 5 C 2.431661 2.825991 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408278 1.404177 7 H 1.089510 2.158786 3.393426 3.879790 3.417194 8 H 2.166766 1.088163 2.158422 3.432983 3.914132 9 H 3.416323 3.914132 3.432983 2.158422 1.088163 10 H 2.156364 3.417194 3.879790 3.393426 2.158786 11 C 4.271927 3.744773 2.447451 1.494205 2.563239 12 H 4.824217 4.526592 3.344010 2.174629 2.772915 13 H 4.876849 4.334197 3.043958 2.172731 3.125689 14 C 3.817222 2.563239 1.494205 2.447451 3.744773 15 H 4.117728 2.772915 2.174629 3.344010 4.526592 16 H 4.397103 3.125689 2.172731 3.043958 4.334197 17 S 4.784214 3.837790 2.540796 2.540796 3.837790 18 O 4.919908 4.127800 3.108662 3.108662 4.127800 19 O 6.106624 5.071832 3.753145 3.753145 5.071832 6 7 8 9 10 6 C 0.000000 7 H 2.156364 0.000000 8 H 3.416323 2.486930 0.000000 9 H 2.166766 4.313385 5.002257 0.000000 10 H 1.089510 2.482973 4.313385 2.486930 0.000000 11 C 3.817222 5.359288 4.603259 2.827946 4.708874 12 H 4.117728 5.890182 5.450900 2.655829 4.842214 13 H 4.397103 5.957306 5.154204 3.256973 5.250565 14 C 4.271927 4.708874 2.827946 4.603259 5.359288 15 H 4.824217 4.842214 2.655829 5.450900 5.890182 16 H 4.876849 5.250565 3.256973 5.154205 5.957306 17 S 4.784214 5.788534 4.362789 4.362789 5.788534 18 O 4.919907 5.832579 4.618497 4.618497 5.832579 19 O 6.106624 7.111798 5.481963 5.481963 7.111798 11 12 13 14 15 11 C 0.000000 12 H 1.105726 0.000000 13 H 1.106396 1.746692 0.000000 14 C 2.637351 3.628929 3.104457 0.000000 15 H 3.628929 4.529732 4.183474 1.105726 0.000000 16 H 3.104458 4.183474 3.190149 1.106396 1.746692 17 S 1.787126 2.448142 2.443377 1.787126 2.448142 18 O 2.639281 2.855348 3.576145 2.639281 2.855348 19 O 2.671218 3.223670 2.820699 2.671218 3.223670 16 17 18 19 16 H 0.000000 17 S 2.443377 0.000000 18 O 3.576145 1.445234 0.000000 19 O 2.820699 1.443767 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727968 0.7162833 0.6392764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502470489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936824255076E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796351 0.000011804 -0.001533634 2 6 0.000469566 -0.000041492 -0.000143533 3 6 0.000207136 -0.000002937 0.001052388 4 6 0.000207136 0.000002936 0.001052390 5 6 0.000469566 0.000041492 -0.000143534 6 6 0.000796352 -0.000011803 -0.001533637 7 1 0.000077183 -0.000004332 -0.000227322 8 1 0.000038939 -0.000003505 -0.000013168 9 1 0.000038939 0.000003504 -0.000013168 10 1 0.000077183 0.000004332 -0.000227323 11 6 0.000224851 -0.000149000 0.001539990 12 1 0.000027925 0.000039694 0.000198657 13 1 0.000040636 -0.000098853 0.000159040 14 6 0.000224851 0.000149000 0.001539989 15 1 0.000027926 -0.000039694 0.000198657 16 1 0.000040636 0.000098853 0.000159040 17 16 -0.001110831 0.000000000 0.000218019 18 8 -0.003394588 0.000000001 0.000191617 19 8 0.000740242 0.000000000 -0.002474468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394588 RMS 0.000765896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372503 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74431 # 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 3.052325 0.697331 0.157643 2 6 0 1.875995 1.412854 -0.117868 3 6 0 0.700546 0.712251 -0.361642 4 6 0 0.700546 -0.712251 -0.361642 5 6 0 1.875995 -1.412854 -0.117868 6 6 0 3.052325 -0.697331 0.157643 7 1 0 3.968964 1.241529 0.382691 8 1 0 1.882779 2.500997 -0.113612 9 1 0 1.882779 -2.500997 -0.113612 10 1 0 3.968964 -1.241529 0.382691 11 6 0 -0.658922 -1.319646 -0.484888 12 1 0 -0.757180 -2.262455 0.084653 13 1 0 -0.901862 -1.603275 -1.526492 14 6 0 -0.658922 1.319646 -0.484888 15 1 0 -0.757180 2.262455 0.084653 16 1 0 -0.901862 1.603275 -1.526491 17 16 0 -1.688728 0.000000 0.140187 18 8 0 -1.630150 0.000000 1.584210 19 8 0 -2.979911 0.000000 -0.506123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790599 2.440733 1.424502 0.000000 5 C 2.431571 2.825708 2.440733 1.389947 0.000000 6 C 1.394662 2.431571 2.790599 2.408474 1.404148 7 H 1.089507 2.158803 3.393630 3.879929 3.417137 8 H 2.166709 1.088173 2.158427 3.432806 3.913859 9 H 3.416243 3.913859 3.432806 2.158427 1.088173 10 H 2.156398 3.417137 3.879929 3.393630 2.158803 11 C 4.272516 3.745272 2.447845 1.494079 2.563044 12 H 4.824727 4.525762 3.342607 2.174230 2.774247 13 H 4.874904 4.335636 3.047334 2.172213 3.120411 14 C 3.817522 2.563044 1.494079 2.447845 3.745272 15 H 4.119135 2.774247 2.174230 3.342607 4.525762 16 H 4.392338 3.120411 2.172213 3.047334 4.335636 17 S 4.792093 3.843175 2.543179 2.543179 3.843175 18 O 4.944385 4.145634 3.118619 3.118619 4.145634 19 O 6.108578 5.072152 3.751525 3.751525 5.072152 6 7 8 9 10 6 C 0.000000 7 H 2.156398 0.000000 8 H 3.416243 2.486915 0.000000 9 H 2.166709 4.313350 5.001994 0.000000 10 H 1.089507 2.483058 4.313350 2.486915 0.000000 11 C 3.817522 5.360004 4.603847 2.827310 4.709154 12 H 4.119135 5.890940 5.449695 2.658119 4.844333 13 H 4.392338 5.955068 5.157083 3.249055 5.244119 14 C 4.272516 4.709154 2.827310 4.603847 5.360004 15 H 4.824727 4.844333 2.658119 5.449695 5.890940 16 H 4.874904 5.244119 3.249055 5.157083 5.955068 17 S 4.792093 5.797386 4.367501 4.367501 5.797386 18 O 4.944385 5.859618 4.634465 4.634465 5.859618 19 O 6.108578 7.114651 5.482227 5.482227 7.114651 11 12 13 14 15 11 C 0.000000 12 H 1.105857 0.000000 13 H 1.106528 1.746779 0.000000 14 C 2.639292 3.628426 3.112463 0.000000 15 H 3.628426 4.524910 4.190536 1.105857 0.000000 16 H 3.112463 4.190536 3.206551 1.106528 1.746779 17 S 1.786808 2.447359 2.442840 1.786808 2.447359 18 O 2.639302 2.851219 3.574544 2.639302 2.851219 19 O 2.670001 3.226182 2.816014 2.670001 3.226182 16 17 18 19 16 H 0.000000 17 S 2.442840 0.000000 18 O 3.574544 1.445211 0.000000 19 O 2.816014 1.443909 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756017 0.7145351 0.6375703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530805113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940693990879E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750299 0.000011813 -0.001484215 2 6 0.000447461 -0.000040643 -0.000144709 3 6 0.000201582 -0.000002589 0.001013349 4 6 0.000201583 0.000002588 0.001013347 5 6 0.000447461 0.000040643 -0.000144710 6 6 0.000750299 -0.000011813 -0.001484213 7 1 0.000071821 -0.000004275 -0.000219509 8 1 0.000037087 -0.000003435 -0.000013365 9 1 0.000037087 0.000003435 -0.000013365 10 1 0.000071821 0.000004275 -0.000219508 11 6 0.000217737 -0.000144984 0.001504460 12 1 0.000027483 0.000040308 0.000194119 13 1 0.000038775 -0.000096682 0.000157003 14 6 0.000217737 0.000144984 0.001504460 15 1 0.000027483 -0.000040308 0.000194119 16 1 0.000038776 0.000096682 0.000157003 17 16 -0.001054488 0.000000000 0.000216568 18 8 -0.003290864 0.000000001 0.000159259 19 8 0.000760859 0.000000000 -0.002390094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290864 RMS 0.000741534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541222 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98861 # 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 3.057515 0.697339 0.147406 2 6 0 1.879016 1.412713 -0.118901 3 6 0 0.701805 0.712165 -0.354677 4 6 0 0.701805 -0.712164 -0.354677 5 6 0 1.879016 -1.412713 -0.118901 6 6 0 3.057515 -0.697339 0.147406 7 1 0 3.975943 1.241570 0.364942 8 1 0 1.885788 2.500866 -0.114740 9 1 0 1.885788 -2.500866 -0.114740 10 1 0 3.975943 -1.241570 0.364942 11 6 0 -0.657362 -1.320618 -0.474440 12 1 0 -0.754935 -2.259945 0.101194 13 1 0 -0.898881 -1.611574 -1.514492 14 6 0 -0.657362 1.320618 -0.474440 15 1 0 -0.754935 2.259945 0.101195 16 1 0 -0.898881 1.611574 -1.514491 17 16 0 -1.691348 0.000000 0.140710 18 8 0 -1.647205 0.000000 1.585227 19 8 0 -2.976088 0.000000 -0.518620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408667 1.390031 0.000000 4 C 2.790727 2.440599 1.424329 0.000000 5 C 2.431481 2.825427 2.440599 1.390031 0.000000 6 C 1.394679 2.431481 2.790727 2.408667 1.404115 7 H 1.089504 2.158819 3.393833 3.880066 3.417079 8 H 2.166651 1.088182 2.158435 3.432631 3.913588 9 H 3.416165 3.913588 3.432631 2.158435 1.088182 10 H 2.156433 3.417079 3.880066 3.393833 2.158819 11 C 4.273073 3.745760 2.448241 1.493952 2.562831 12 H 4.825189 4.524883 3.341160 2.173830 2.775598 13 H 4.872992 4.337130 3.050758 2.171705 3.115113 14 C 3.817785 2.562831 1.493952 2.448241 3.745760 15 H 4.120516 2.775598 2.173830 3.341160 4.524882 16 H 4.387573 3.115113 2.171705 3.050758 4.337130 17 S 4.799794 3.848461 2.545539 2.545539 3.848461 18 O 4.968702 4.163417 3.128619 3.128618 4.163417 19 O 6.110176 5.072235 3.749794 3.749794 5.072235 6 7 8 9 10 6 C 0.000000 7 H 2.156433 0.000000 8 H 3.416165 2.486900 0.000000 9 H 2.166651 4.313314 5.001733 0.000000 10 H 1.089504 2.483141 4.313314 2.486900 0.000000 11 C 3.817785 5.360680 4.604426 2.826655 4.709387 12 H 4.120516 5.891637 5.448429 2.660468 4.846428 13 H 4.387573 5.952866 5.160024 3.241068 5.237660 14 C 4.273073 4.709387 2.826655 4.604426 5.360680 15 H 4.825189 4.846428 2.660468 5.448429 5.891637 16 H 4.872992 5.237660 3.241068 5.160024 5.952866 17 S 4.799794 5.806028 4.372126 4.372126 5.806028 18 O 4.968702 5.886458 4.650404 4.650404 5.886458 19 O 6.110176 7.117087 5.482271 5.482271 7.117087 11 12 13 14 15 11 C 0.000000 12 H 1.105989 0.000000 13 H 1.106659 1.746868 0.000000 14 C 2.641237 3.627852 3.120543 0.000000 15 H 3.627852 4.519891 4.197597 1.105989 0.000000 16 H 3.120543 4.197597 3.223148 1.106659 1.746868 17 S 1.786496 2.446586 2.442308 1.786496 2.446586 18 O 2.639328 2.847078 3.572872 2.639328 2.847078 19 O 2.668797 3.228784 2.811356 2.668797 3.228784 16 17 18 19 16 H 0.000000 17 S 2.442308 0.000000 18 O 3.572872 1.445191 0.000000 19 O 2.811356 1.444048 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783060 0.7128273 0.6359051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579432244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944442093821E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706100 0.000011844 -0.001435820 2 6 0.000425889 -0.000039803 -0.000145150 3 6 0.000195868 -0.000002243 0.000975579 4 6 0.000195867 0.000002243 0.000975581 5 6 0.000425889 0.000039802 -0.000145150 6 6 0.000706101 -0.000011844 -0.001435823 7 1 0.000066697 -0.000004224 -0.000211904 8 1 0.000035271 -0.000003368 -0.000013464 9 1 0.000035271 0.000003368 -0.000013464 10 1 0.000066697 0.000004224 -0.000211905 11 6 0.000210618 -0.000140908 0.001468685 12 1 0.000027001 0.000040892 0.000189493 13 1 0.000037009 -0.000094440 0.000154901 14 6 0.000210618 0.000140907 0.001468684 15 1 0.000027002 -0.000040892 0.000189493 16 1 0.000037008 0.000094440 0.000154901 17 16 -0.001000289 0.000000000 0.000214185 18 8 -0.003187532 0.000000001 0.000127802 19 8 0.000778915 0.000000000 -0.002306623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187532 RMS 0.000717557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722791 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23291 # 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 3.062563 0.697349 0.137179 2 6 0 1.881983 1.412573 -0.119968 3 6 0 0.703065 0.712078 -0.347751 4 6 0 0.703065 -0.712077 -0.347751 5 6 0 1.881983 -1.412573 -0.119968 6 6 0 3.062563 -0.697349 0.137179 7 1 0 3.982707 1.241611 0.347243 8 1 0 1.888741 2.500736 -0.115910 9 1 0 1.888741 -2.500736 -0.115911 10 1 0 3.982707 -1.241611 0.347243 11 6 0 -0.655801 -1.321592 -0.463908 12 1 0 -0.752662 -2.257335 0.117903 13 1 0 -0.895956 -1.619968 -1.502311 14 6 0 -0.655801 1.321592 -0.463908 15 1 0 -0.752662 2.257335 0.117904 16 1 0 -0.895956 1.619968 -1.502310 17 16 0 -1.693908 0.000000 0.141242 18 8 0 -1.664264 0.000000 1.586114 19 8 0 -2.972051 0.000000 -0.531083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408859 1.390118 0.000000 4 C 2.790855 2.440466 1.424155 0.000000 5 C 2.431392 2.825147 2.440466 1.390118 0.000000 6 C 1.394698 2.431392 2.790855 2.408859 1.404080 7 H 1.089501 2.158832 3.394035 3.880202 3.417019 8 H 2.166592 1.088192 2.158443 3.432455 3.913318 9 H 3.416089 3.913318 3.432455 2.158443 1.088192 10 H 2.156469 3.417019 3.880202 3.394035 2.158832 11 C 4.273600 3.746238 2.448637 1.493827 2.562600 12 H 4.825605 4.523954 3.339668 2.173430 2.776969 13 H 4.871114 4.338677 3.054228 2.171207 3.109795 14 C 3.818012 2.562600 1.493827 2.448637 3.746238 15 H 4.121877 2.776969 2.173430 3.339668 4.523954 16 H 4.382810 3.109795 2.171207 3.054228 4.338677 17 S 4.807321 3.853647 2.547872 2.547872 3.853647 18 O 4.992855 4.181142 3.138652 3.138652 4.181142 19 O 6.111418 5.072083 3.747952 3.747952 5.072083 6 7 8 9 10 6 C 0.000000 7 H 2.156469 0.000000 8 H 3.416089 2.486886 0.000000 9 H 2.166592 4.313278 5.001473 0.000000 10 H 1.089501 2.483222 4.313278 2.486886 0.000000 11 C 3.818012 5.361318 4.604996 2.825982 4.709577 12 H 4.121877 5.892278 5.447102 2.662878 4.848506 13 H 4.382810 5.950700 5.163027 3.233016 5.231190 14 C 4.273600 4.709577 2.825982 4.604996 5.361318 15 H 4.825605 4.848506 2.662878 5.447102 5.892278 16 H 4.871114 5.231190 3.233016 5.163027 5.950700 17 S 4.807321 5.814464 4.376664 4.376664 5.814464 18 O 4.992855 5.913094 4.666306 4.666306 5.913094 19 O 6.111418 7.119109 5.482093 5.482093 7.119109 11 12 13 14 15 11 C 0.000000 12 H 1.106120 0.000000 13 H 1.106789 1.746958 0.000000 14 C 2.643184 3.627203 3.128694 0.000000 15 H 3.627203 4.514669 4.204652 1.106120 0.000000 16 H 3.128694 4.204652 3.239936 1.106789 1.746958 17 S 1.786191 2.445823 2.441780 1.786191 2.445823 18 O 2.639355 2.842925 3.571129 2.639355 2.842925 19 O 2.667608 3.231475 2.806733 2.667608 3.231475 16 17 18 19 16 H 0.000000 17 S 2.441780 0.000000 18 O 3.571129 1.445176 0.000000 19 O 2.806733 1.444185 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809131 0.7111598 0.6342805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648532474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948070498695E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663726 0.000011822 -0.001388372 2 6 0.000404802 -0.000038968 -0.000145004 3 6 0.000190072 -0.000001841 0.000938977 4 6 0.000190073 0.000001840 0.000938973 5 6 0.000404803 0.000038968 -0.000145006 6 6 0.000663726 -0.000011822 -0.001388368 7 1 0.000061803 -0.000004177 -0.000204497 8 1 0.000033496 -0.000003300 -0.000013486 9 1 0.000033496 0.000003300 -0.000013486 10 1 0.000061803 0.000004177 -0.000204496 11 6 0.000203514 -0.000136768 0.001432698 12 1 0.000026489 0.000041444 0.000184787 13 1 0.000035330 -0.000092135 0.000152734 14 6 0.000203514 0.000136767 0.001432697 15 1 0.000026488 -0.000041444 0.000184786 16 1 0.000035330 0.000092135 0.000152734 17 16 -0.000948133 0.000000000 0.000211110 18 8 -0.003084836 0.000000001 0.000097387 19 8 0.000794505 0.000000000 -0.002224168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084836 RMS 0.000693971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916297 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47722 # 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 3.067470 0.697359 0.126961 2 6 0 1.884895 1.412435 -0.121068 3 6 0 0.704326 0.711990 -0.340863 4 6 0 0.704326 -0.711990 -0.340863 5 6 0 1.884895 -1.412435 -0.121068 6 6 0 3.067470 -0.697359 0.126961 7 1 0 3.989258 1.241651 0.329590 8 1 0 1.891637 2.500607 -0.117119 9 1 0 1.891637 -2.500607 -0.117119 10 1 0 3.989258 -1.241651 0.329590 11 6 0 -0.654240 -1.322566 -0.453293 12 1 0 -0.750362 -2.254621 0.134776 13 1 0 -0.893085 -1.628454 -1.489949 14 6 0 -0.654240 1.322566 -0.453293 15 1 0 -0.750362 2.254621 0.134777 16 1 0 -0.893085 1.628454 -1.489948 17 16 0 -1.696409 0.000000 0.141784 18 8 0 -1.681323 0.000000 1.586868 19 8 0 -2.967799 0.000000 -0.543507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790981 2.440335 1.423981 0.000000 5 C 2.431302 2.824869 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409050 1.404042 7 H 1.089498 2.158843 3.394234 3.880335 3.416959 8 H 2.166532 1.088201 2.158453 3.432281 3.913050 9 H 3.416013 3.913050 3.432281 2.158453 1.088201 10 H 2.156505 3.416959 3.880335 3.394234 2.158843 11 C 4.274098 3.746707 2.449033 1.493702 2.562354 12 H 4.825980 4.522978 3.338133 2.173029 2.778365 13 H 4.869270 4.340277 3.057744 2.170720 3.104460 14 C 3.818207 2.562354 1.493702 2.449033 3.746707 15 H 4.123222 2.778365 2.173029 3.338133 4.522978 16 H 4.378050 3.104460 2.170720 3.057744 4.340277 17 S 4.814672 3.858731 2.550178 2.550178 3.858731 18 O 5.016838 4.198801 3.148713 3.148713 4.198800 19 O 6.112308 5.071693 3.745997 3.745997 5.071693 6 7 8 9 10 6 C 0.000000 7 H 2.156505 0.000000 8 H 3.416013 2.486873 0.000000 9 H 2.166532 4.313243 5.001215 0.000000 10 H 1.089498 2.483302 4.313243 2.486873 0.000000 11 C 3.818207 5.361921 4.605557 2.825294 4.709727 12 H 4.123222 5.892866 5.445714 2.665355 4.850573 13 H 4.378050 5.948571 5.166090 3.224901 5.224711 14 C 4.274098 4.709727 2.825294 4.605557 5.361921 15 H 4.825980 4.850573 2.665355 5.445714 5.892866 16 H 4.869270 5.224711 3.224901 5.166090 5.948571 17 S 4.814672 5.822696 4.381112 4.381112 5.822696 18 O 5.016838 5.939523 4.682163 4.682163 5.939523 19 O 6.112308 7.120719 5.481693 5.481693 7.120719 11 12 13 14 15 11 C 0.000000 12 H 1.106251 0.000000 13 H 1.106919 1.747050 0.000000 14 C 2.645132 3.626476 3.136912 0.000000 15 H 3.626476 4.509241 4.211694 1.106251 0.000000 16 H 3.136912 4.211694 3.256907 1.106919 1.747050 17 S 1.785893 2.445070 2.441258 1.785893 2.445070 18 O 2.639382 2.838763 3.569311 2.639382 2.838763 19 O 2.666435 3.234256 2.802151 2.666435 3.234256 16 17 18 19 16 H 0.000000 17 S 2.441258 0.000000 18 O 3.569311 1.445163 0.000000 19 O 2.802151 1.444318 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834257 0.7095324 0.6326963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738224103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951581143746E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623069 0.000011823 -0.001341823 2 6 0.000384304 -0.000038142 -0.000144358 3 6 0.000184190 -0.000001447 0.000903424 4 6 0.000184190 0.000001447 0.000903428 5 6 0.000384303 0.000038142 -0.000144357 6 6 0.000623071 -0.000011823 -0.001341829 7 1 0.000057127 -0.000004134 -0.000197260 8 1 0.000031764 -0.000003234 -0.000013442 9 1 0.000031764 0.000003234 -0.000013442 10 1 0.000057127 0.000004134 -0.000197262 11 6 0.000196441 -0.000132556 0.001396559 12 1 0.000025949 0.000041963 0.000180006 13 1 0.000033729 -0.000089767 0.000150510 14 6 0.000196442 0.000132555 0.001396559 15 1 0.000025950 -0.000041963 0.000180006 16 1 0.000033729 0.000089767 0.000150510 17 16 -0.000897962 0.000000000 0.000207461 18 8 -0.002982968 0.000000001 0.000068094 19 8 0.000807781 0.000000000 -0.002142784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982968 RMS 0.000670785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124351 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72152 # 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 3.072235 0.697371 0.116751 2 6 0 1.887751 1.412297 -0.122197 3 6 0 0.705585 0.711903 -0.334009 4 6 0 0.705585 -0.711903 -0.334010 5 6 0 1.887751 -1.412297 -0.122197 6 6 0 3.072235 -0.697371 0.116751 7 1 0 3.995600 1.241690 0.311982 8 1 0 1.894474 2.500479 -0.118362 9 1 0 1.894474 -2.500479 -0.118362 10 1 0 3.995600 -1.241690 0.311982 11 6 0 -0.652680 -1.323539 -0.442597 12 1 0 -0.748037 -2.251800 0.151808 13 1 0 -0.890266 -1.637028 -1.477406 14 6 0 -0.652680 1.323539 -0.442597 15 1 0 -0.748037 2.251800 0.151809 16 1 0 -0.890266 1.637029 -1.477406 17 16 0 -1.698851 0.000000 0.142332 18 8 0 -1.698376 0.000000 1.587487 19 8 0 -2.963335 0.000000 -0.555891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409238 1.390299 0.000000 4 C 2.791105 2.440206 1.423806 0.000000 5 C 2.431213 2.824594 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791105 2.409238 1.404001 7 H 1.089495 2.158853 3.394433 3.880467 3.416897 8 H 2.166472 1.088210 2.158464 3.432108 3.912784 9 H 3.415939 3.912784 3.432108 2.158464 1.088210 10 H 2.156542 3.416897 3.880467 3.394433 2.158853 11 C 4.274569 3.747165 2.449429 1.493578 2.562094 12 H 4.826315 4.521954 3.336551 2.172630 2.779788 13 H 4.867461 4.341930 3.061303 2.170243 3.099108 14 C 3.818371 2.562094 1.493578 2.449429 3.747165 15 H 4.124556 2.779788 2.172630 3.336551 4.521954 16 H 4.373295 3.099108 2.170243 3.061303 4.341930 17 S 4.821850 3.863712 2.552454 2.552454 3.863712 18 O 5.040647 4.216386 3.158795 3.158795 4.216385 19 O 6.112845 5.071065 3.743930 3.743930 5.071065 6 7 8 9 10 6 C 0.000000 7 H 2.156542 0.000000 8 H 3.415939 2.486860 0.000000 9 H 2.166472 4.313207 5.000959 0.000000 10 H 1.089495 2.483380 4.313207 2.486860 0.000000 11 C 3.818371 5.362490 4.606110 2.824591 4.709840 12 H 4.124556 5.893405 5.444265 2.667902 4.852635 13 H 4.373295 5.946479 5.169212 3.216727 5.218226 14 C 4.274569 4.709840 2.824591 4.606110 5.362490 15 H 4.826315 4.852635 2.667902 5.444265 5.893405 16 H 4.867461 5.218226 3.216726 5.169212 5.946479 17 S 4.821850 5.830724 4.385470 4.385470 5.830724 18 O 5.040647 5.965741 4.697967 4.697967 5.965741 19 O 6.112845 7.121921 5.481071 5.481071 7.121921 11 12 13 14 15 11 C 0.000000 12 H 1.106381 0.000000 13 H 1.107047 1.747144 0.000000 14 C 2.647078 3.625667 3.145193 0.000000 15 H 3.625667 4.503601 4.218715 1.106381 0.000000 16 H 3.145193 4.218715 3.274057 1.107047 1.747144 17 S 1.785601 2.444328 2.440742 1.785601 2.444328 18 O 2.639408 2.834594 3.567418 2.639408 2.834594 19 O 2.665279 3.237126 2.797618 2.665279 3.237126 16 17 18 19 16 H 0.000000 17 S 2.440742 0.000000 18 O 3.567418 1.445155 0.000000 19 O 2.797618 1.444449 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858464 0.7079450 0.6311520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848612812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954975971123E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584064 0.000011864 -0.001296146 2 6 0.000364430 -0.000037325 -0.000143285 3 6 0.000178235 -0.000001093 0.000868863 4 6 0.000178236 0.000001093 0.000868857 5 6 0.000364431 0.000037325 -0.000143287 6 6 0.000584062 -0.000011864 -0.001296140 7 1 0.000052664 -0.000004092 -0.000190194 8 1 0.000030080 -0.000003168 -0.000013348 9 1 0.000030080 0.000003168 -0.000013348 10 1 0.000052663 0.000004092 -0.000190192 11 6 0.000189426 -0.000128301 0.001360306 12 1 0.000025389 0.000042446 0.000175160 13 1 0.000032199 -0.000087339 0.000148230 14 6 0.000189426 0.000128301 0.001360306 15 1 0.000025388 -0.000042446 0.000175160 16 1 0.000032200 0.000087339 0.000148230 17 16 -0.000849716 0.000000001 0.000203374 18 8 -0.002882075 0.000000000 0.000040017 19 8 0.000818818 0.000000000 -0.002062564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882075 RMS 0.000648000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346037 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96583 # 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 3.076861 0.697383 0.106549 2 6 0 1.890548 1.412161 -0.123355 3 6 0 0.706842 0.711816 -0.327191 4 6 0 0.706842 -0.711816 -0.327191 5 6 0 1.890548 -1.412161 -0.123356 6 6 0 3.076861 -0.697383 0.106549 7 1 0 4.001733 1.241728 0.294417 8 1 0 1.897252 2.500353 -0.119637 9 1 0 1.897252 -2.500353 -0.119637 10 1 0 4.001733 -1.241728 0.294417 11 6 0 -0.651122 -1.324511 -0.431821 12 1 0 -0.745689 -2.248872 0.168995 13 1 0 -0.887499 -1.645688 -1.464683 14 6 0 -0.651122 1.324511 -0.431821 15 1 0 -0.745689 2.248872 0.168996 16 1 0 -0.887499 1.645689 -1.464683 17 16 0 -1.701233 0.000000 0.142887 18 8 0 -1.715421 0.000000 1.587967 19 8 0 -2.958658 0.000000 -0.568230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409425 1.390393 0.000000 4 C 2.791229 2.440079 1.423631 0.000000 5 C 2.431124 2.824321 2.440079 1.390393 0.000000 6 C 1.394766 2.431124 2.791229 2.409425 1.403959 7 H 1.089493 2.158861 3.394629 3.880597 3.416835 8 H 2.166411 1.088219 2.158476 3.431935 3.912521 9 H 3.415867 3.912521 3.431935 2.158476 1.088219 10 H 2.156579 3.416835 3.880597 3.394629 2.158861 11 C 4.275015 3.747614 2.449824 1.493455 2.561820 12 H 4.826614 4.520882 3.334924 2.172231 2.781241 13 H 4.865686 4.343633 3.064904 2.169777 3.093743 14 C 3.818506 2.561820 1.493455 2.449824 3.747614 15 H 4.125882 2.781241 2.172231 3.334924 4.520882 16 H 4.368547 3.093743 2.169777 3.064904 4.343633 17 S 4.828855 3.868589 2.554698 2.554698 3.868589 18 O 5.064277 4.233891 3.168890 3.168890 4.233891 19 O 6.113031 5.070198 3.741747 3.741747 5.070198 6 7 8 9 10 6 C 0.000000 7 H 2.156579 0.000000 8 H 3.415867 2.486848 0.000000 9 H 2.166411 4.313171 5.000705 0.000000 10 H 1.089493 2.483456 4.313171 2.486848 0.000000 11 C 3.818506 5.363027 4.606653 2.823876 4.709918 12 H 4.125882 5.893898 5.442755 2.670522 4.854697 13 H 4.368547 5.944425 5.172392 3.208495 5.211737 14 C 4.275015 4.709918 2.823876 4.606653 5.363027 15 H 4.826614 4.854697 2.670522 5.442755 5.893898 16 H 4.865686 5.211737 3.208495 5.172392 5.944426 17 S 4.828855 5.838550 4.389736 4.389736 5.838550 18 O 5.064277 5.991745 4.713712 4.713712 5.991745 19 O 6.113031 7.122716 5.480224 5.480224 7.122716 11 12 13 14 15 11 C 0.000000 12 H 1.106511 0.000000 13 H 1.107174 1.747240 0.000000 14 C 2.649022 3.624774 3.153532 0.000000 15 H 3.624774 4.497744 4.225709 1.106511 0.000000 16 H 3.153532 4.225709 3.291377 1.107174 1.747240 17 S 1.785315 2.443598 2.440232 1.785315 2.443598 18 O 2.639432 2.830421 3.565447 2.639432 2.830421 19 O 2.664143 3.240086 2.793137 2.664143 3.240086 16 17 18 19 16 H 0.000000 17 S 2.440232 0.000000 18 O 3.565447 1.445149 0.000000 19 O 2.793137 1.444577 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881776 0.7063975 0.6296473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979769867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958256925949E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546745 0.000011788 -0.001251269 2 6 0.000345014 -0.000036515 -0.000141893 3 6 0.000172318 -0.000000618 0.000835236 4 6 0.000172317 0.000000618 0.000835242 5 6 0.000345014 0.000036514 -0.000141892 6 6 0.000546746 -0.000011788 -0.001251277 7 1 0.000048404 -0.000004054 -0.000183282 8 1 0.000028445 -0.000003104 -0.000013213 9 1 0.000028445 0.000003104 -0.000013213 10 1 0.000048404 0.000004054 -0.000183285 11 6 0.000182469 -0.000123992 0.001323985 12 1 0.000024810 0.000042893 0.000170256 13 1 0.000030737 -0.000084860 0.000145900 14 6 0.000182469 0.000123992 0.001323984 15 1 0.000024811 -0.000042893 0.000170256 16 1 0.000030737 0.000084860 0.000145900 17 16 -0.000803332 -0.000000001 0.000198938 18 8 -0.002782276 0.000000001 0.000013185 19 8 0.000827725 0.000000000 -0.001983557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782276 RMS 0.000625619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583038 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21013 # 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 3.081346 0.697396 0.096356 2 6 0 1.893287 1.412026 -0.124541 3 6 0 0.708096 0.711729 -0.320406 4 6 0 0.708096 -0.711729 -0.320406 5 6 0 1.893287 -1.412026 -0.124541 6 6 0 3.081346 -0.697396 0.096356 7 1 0 4.007660 1.241765 0.276894 8 1 0 1.899969 2.500227 -0.120942 9 1 0 1.899969 -2.500227 -0.120943 10 1 0 4.007660 -1.241765 0.276894 11 6 0 -0.649566 -1.325480 -0.420966 12 1 0 -0.743319 -2.245832 0.186334 13 1 0 -0.884782 -1.654430 -1.451780 14 6 0 -0.649566 1.325480 -0.420966 15 1 0 -0.743319 2.245832 0.186335 16 1 0 -0.884782 1.654431 -1.451779 17 16 0 -1.703557 0.000000 0.143447 18 8 0 -1.732453 0.000000 1.588306 19 8 0 -2.953769 0.000000 -0.580523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409609 1.390489 0.000000 4 C 2.791351 2.439954 1.423457 0.000000 5 C 2.431036 2.824051 2.439954 1.390489 0.000000 6 C 1.394792 2.431036 2.791351 2.409609 1.403914 7 H 1.089490 2.158867 3.394824 3.880725 3.416771 8 H 2.166350 1.088228 2.158489 3.431764 3.912260 9 H 3.415796 3.912260 3.431764 2.158489 1.088228 10 H 2.156617 3.416771 3.880725 3.394824 2.158867 11 C 4.275436 3.748054 2.450219 1.493334 2.561535 12 H 4.826878 4.519763 3.333250 2.171834 2.782727 13 H 4.863948 4.345387 3.068546 2.169321 3.088364 14 C 3.818614 2.561535 1.493334 2.450219 3.748054 15 H 4.127204 2.782727 2.171834 3.333250 4.519763 16 H 4.363807 3.088364 2.169321 3.068546 4.345387 17 S 4.835688 3.873360 2.556909 2.556909 3.873360 18 O 5.087724 4.251312 3.178996 3.178996 4.251312 19 O 6.112867 5.069092 3.739448 3.739448 5.069092 6 7 8 9 10 6 C 0.000000 7 H 2.156617 0.000000 8 H 3.415796 2.486837 0.000000 9 H 2.166350 4.313136 5.000454 0.000000 10 H 1.089490 2.483531 4.313136 2.486837 0.000000 11 C 3.818614 5.363535 4.607187 2.823149 4.709964 12 H 4.127204 5.894348 5.441183 2.673220 4.856763 13 H 4.363807 5.942411 5.175630 3.200209 5.205247 14 C 4.275436 4.709964 2.823149 4.607187 5.363535 15 H 4.826878 4.856763 2.673220 5.441183 5.894348 16 H 4.863948 5.205247 3.200209 5.175630 5.942411 17 S 4.835688 5.846177 4.393909 4.393909 5.846177 18 O 5.087724 6.017531 4.729392 4.729392 6.017531 19 O 6.112867 7.123106 5.479153 5.479154 7.123106 11 12 13 14 15 11 C 0.000000 12 H 1.106640 0.000000 13 H 1.107299 1.747337 0.000000 14 C 2.650960 3.623793 3.161925 0.000000 15 H 3.623793 4.491665 4.232668 1.106640 0.000000 16 H 3.161925 4.232668 3.308861 1.107299 1.747337 17 S 1.785037 2.442879 2.439729 1.785037 2.442879 18 O 2.639453 2.826247 3.563398 2.639453 2.826247 19 O 2.663026 3.243135 2.788716 2.663026 3.243135 16 17 18 19 16 H 0.000000 17 S 2.439729 0.000000 18 O 3.563398 1.445147 0.000000 19 O 2.788716 1.444702 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904213 0.7048898 0.6281820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131759817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961425955639E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510984 0.000011744 -0.001207223 2 6 0.000326227 -0.000035714 -0.000140192 3 6 0.000166371 -0.000000176 0.000802503 4 6 0.000166372 0.000000176 0.000802498 5 6 0.000326228 0.000035714 -0.000140195 6 6 0.000510982 -0.000011744 -0.001207215 7 1 0.000044343 -0.000004016 -0.000176524 8 1 0.000026859 -0.000003039 -0.000013043 9 1 0.000026859 0.000003039 -0.000013043 10 1 0.000044342 0.000004017 -0.000176522 11 6 0.000175585 -0.000119651 0.001287634 12 1 0.000024218 0.000043303 0.000165302 13 1 0.000029337 -0.000082331 0.000143522 14 6 0.000175585 0.000119651 0.001287634 15 1 0.000024218 -0.000043303 0.000165301 16 1 0.000029338 0.000082331 0.000143521 17 16 -0.000758759 0.000000001 0.000194227 18 8 -0.002683669 0.000000000 -0.000012357 19 8 0.000834579 0.000000000 -0.001905826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683669 RMS 0.000603646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005835914 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45443 # 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 3.085693 0.697410 0.086171 2 6 0 1.895967 1.411892 -0.125752 3 6 0 0.709345 0.711642 -0.313653 4 6 0 0.709345 -0.711642 -0.313654 5 6 0 1.895967 -1.411892 -0.125753 6 6 0 3.085693 -0.697410 0.086171 7 1 0 4.013382 1.241802 0.259413 8 1 0 1.902624 2.500103 -0.122276 9 1 0 1.902624 -2.500103 -0.122276 10 1 0 4.013382 -1.241802 0.259413 11 6 0 -0.648011 -1.326445 -0.410034 12 1 0 -0.740927 -2.242680 0.203820 13 1 0 -0.882115 -1.663251 -1.438696 14 6 0 -0.648011 1.326445 -0.410034 15 1 0 -0.740927 2.242680 0.203821 16 1 0 -0.882115 1.663251 -1.438695 17 16 0 -1.705821 0.000000 0.144013 18 8 0 -1.749468 0.000000 1.588502 19 8 0 -2.948670 0.000000 -0.592766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423284 0.000000 5 C 2.430949 2.823784 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409791 1.403868 7 H 1.089488 2.158873 3.395016 3.880852 3.416708 8 H 2.166288 1.088237 2.158502 3.431595 3.912002 9 H 3.415727 3.912002 3.431595 2.158502 1.088237 10 H 2.156655 3.416708 3.880852 3.395016 2.158873 11 C 4.275834 3.748484 2.450613 1.493214 2.561238 12 H 4.827109 4.518597 3.331529 2.171438 2.784248 13 H 4.862246 4.347190 3.072227 2.168876 3.082976 14 C 3.818698 2.561238 1.493214 2.450613 3.748484 15 H 4.128525 2.784248 2.171438 3.331529 4.518597 16 H 4.359078 3.082976 2.168876 3.072227 4.347190 17 S 4.842347 3.878026 2.559085 2.559085 3.878026 18 O 5.110984 4.268642 3.189105 3.189105 4.268642 19 O 6.112353 5.067745 3.737032 3.737032 5.067745 6 7 8 9 10 6 C 0.000000 7 H 2.156655 0.000000 8 H 3.415727 2.486827 0.000000 9 H 2.166288 4.313101 5.000206 0.000000 10 H 1.089488 2.483603 4.313101 2.486827 0.000000 11 C 3.818698 5.364013 4.607712 2.822413 4.709980 12 H 4.128525 5.894757 5.439548 2.675998 4.858838 13 H 4.359078 5.940437 5.178923 3.191873 5.198758 14 C 4.275834 4.709980 2.822413 4.607712 5.364013 15 H 4.827109 4.858838 2.675998 5.439548 5.894757 16 H 4.862246 5.198758 3.191873 5.178923 5.940437 17 S 4.842347 5.853603 4.397988 4.397988 5.853603 18 O 5.110984 6.043095 4.745003 4.745003 6.043095 19 O 6.112353 7.123092 5.477858 5.477858 7.123092 11 12 13 14 15 11 C 0.000000 12 H 1.106768 0.000000 13 H 1.107424 1.747435 0.000000 14 C 2.652890 3.622720 3.170367 0.000000 15 H 3.622720 4.485359 4.239585 1.106768 0.000000 16 H 3.170367 4.239585 3.326501 1.107424 1.747435 17 S 1.784765 2.442173 2.439233 1.784765 2.442173 18 O 2.639472 2.822076 3.561268 2.639472 2.822076 19 O 2.661931 3.246273 2.784358 2.661931 3.246273 16 17 18 19 16 H 0.000000 17 S 2.439233 0.000000 18 O 3.561268 1.445149 0.000000 19 O 2.784358 1.444824 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925795 0.7034216 0.6267558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304634950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964485008459E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476760 0.000011685 -0.001163956 2 6 0.000308023 -0.000034923 -0.000138241 3 6 0.000160439 0.000000279 0.000770613 4 6 0.000160439 -0.000000279 0.000770618 5 6 0.000308022 0.000034922 -0.000138239 6 6 0.000476762 -0.000011685 -0.001163964 7 1 0.000040471 -0.000003981 -0.000169908 8 1 0.000025325 -0.000002976 -0.000012844 9 1 0.000025325 0.000002976 -0.000012844 10 1 0.000040472 0.000003981 -0.000169910 11 6 0.000168782 -0.000115286 0.001251289 12 1 0.000023614 0.000043674 0.000160302 13 1 0.000027998 -0.000079758 0.000141099 14 6 0.000168782 0.000115285 0.001251289 15 1 0.000023614 -0.000043675 0.000160303 16 1 0.000027998 0.000079759 0.000141099 17 16 -0.000715952 -0.000000001 0.000189299 18 8 -0.002586337 0.000000001 -0.000036586 19 8 0.000839463 0.000000000 -0.001829418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586337 RMS 0.000582080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006105930 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69874 # 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 3.089900 0.697424 0.075995 2 6 0 1.898586 1.411760 -0.126989 3 6 0 0.710589 0.711556 -0.306933 4 6 0 0.710589 -0.711556 -0.306934 5 6 0 1.898586 -1.411760 -0.126989 6 6 0 3.089900 -0.697424 0.075995 7 1 0 4.018902 1.241837 0.241973 8 1 0 1.905216 2.499980 -0.123635 9 1 0 1.905216 -2.499980 -0.123636 10 1 0 4.018902 -1.241837 0.241973 11 6 0 -0.646460 -1.327405 -0.399026 12 1 0 -0.738516 -2.239411 0.221449 13 1 0 -0.879496 -1.672146 -1.425431 14 6 0 -0.646460 1.327405 -0.399026 15 1 0 -0.738516 2.239411 0.221450 16 1 0 -0.879496 1.672146 -1.425430 17 16 0 -1.708026 0.000000 0.144582 18 8 0 -1.766463 0.000000 1.588554 19 8 0 -2.943360 0.000000 -0.604956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409970 1.390684 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823521 2.439710 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409970 1.403820 7 H 1.089485 2.158876 3.395207 3.880976 3.416643 8 H 2.166227 1.088245 2.158517 3.431427 3.911748 9 H 3.415659 3.911748 3.431427 2.158517 1.088245 10 H 2.156693 3.416643 3.880976 3.395207 2.158876 11 C 4.276209 3.748905 2.451005 1.493096 2.560933 12 H 4.827310 4.517385 3.329760 2.171045 2.785807 13 H 4.860581 4.349042 3.075945 2.168442 3.077578 14 C 3.818758 2.560933 1.493096 2.451005 3.748905 15 H 4.129849 2.785807 2.171045 3.329760 4.517385 16 H 4.354362 3.077578 2.168442 3.075945 4.349042 17 S 4.848835 3.882585 2.561226 2.561226 3.882585 18 O 5.134053 4.285877 3.199214 3.199214 4.285876 19 O 6.111491 5.066158 3.734497 3.734497 5.066158 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.415659 2.486818 0.000000 9 H 2.166227 4.313066 4.999961 0.000000 10 H 1.089485 2.483674 4.313066 2.486818 0.000000 11 C 3.818758 5.364465 4.608229 2.821670 4.709968 12 H 4.129849 5.895128 5.437852 2.678861 4.860925 13 H 4.354362 5.938504 5.182271 3.183489 5.192273 14 C 4.276209 4.709968 2.821670 4.608229 5.364465 15 H 4.827310 4.860925 2.678861 5.437852 5.895128 16 H 4.860581 5.192273 3.183489 5.182271 5.938504 17 S 4.848835 5.860831 4.401972 4.401972 5.860831 18 O 5.134053 6.068433 4.760538 4.760538 6.068433 19 O 6.111491 7.122677 5.476336 5.476336 7.122677 11 12 13 14 15 11 C 0.000000 12 H 1.106896 0.000000 13 H 1.107546 1.747535 0.000000 14 C 2.654811 3.621553 3.178855 0.000000 15 H 3.621553 4.478823 4.246454 1.106896 0.000000 16 H 3.178855 4.246454 3.344292 1.107546 1.747535 17 S 1.784499 2.441480 2.438745 1.784499 2.441480 18 O 2.639486 2.817910 3.559057 2.639486 2.817910 19 O 2.660857 3.249500 2.780069 2.660857 3.249500 16 17 18 19 16 H 0.000000 17 S 2.438745 0.000000 18 O 3.559057 1.445154 0.000000 19 O 2.780069 1.444942 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946541 0.7019930 0.6253685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498440144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967436031524E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444033 0.000011619 -0.001121492 2 6 0.000290408 -0.000034142 -0.000136063 3 6 0.000154530 0.000000739 0.000739558 4 6 0.000154530 -0.000000739 0.000739553 5 6 0.000290409 0.000034142 -0.000136066 6 6 0.000444031 -0.000011620 -0.001121484 7 1 0.000036788 -0.000003945 -0.000163437 8 1 0.000023841 -0.000002914 -0.000012621 9 1 0.000023841 0.000002914 -0.000012622 10 1 0.000036787 0.000003946 -0.000163435 11 6 0.000162067 -0.000110907 0.001214984 12 1 0.000023000 0.000044006 0.000155266 13 1 0.000026715 -0.000077146 0.000138635 14 6 0.000162067 0.000110906 0.001214984 15 1 0.000023000 -0.000044006 0.000155265 16 1 0.000026716 0.000077146 0.000138635 17 16 -0.000674865 0.000000001 0.000184199 18 8 -0.002490347 -0.000000001 -0.000059486 19 8 0.000842449 0.000000000 -0.001754372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490347 RMS 0.000560922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394146 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94304 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.093969 0.697439 0.065828 2 6 0 1.901143 1.411630 -0.128250 3 6 0 0.711827 0.711470 -0.300245 4 6 0 0.711827 -0.711470 -0.300245 5 6 0 1.901143 -1.411630 -0.128251 6 6 0 3.093969 -0.697439 0.065828 7 1 0 4.024219 1.241872 0.224575 8 1 0 1.907744 2.499859 -0.125020 9 1 0 1.907744 -2.499859 -0.125020 10 1 0 4.024219 -1.241872 0.224575 11 6 0 -0.644912 -1.328360 -0.387943 12 1 0 -0.736085 -2.236025 0.239217 13 1 0 -0.876926 -1.681112 -1.411985 14 6 0 -0.644912 1.328360 -0.387943 15 1 0 -0.736085 2.236025 0.239217 16 1 0 -0.876926 1.681112 -1.411985 17 16 0 -1.710173 0.000000 0.145156 18 8 0 -1.783434 0.000000 1.588459 19 8 0 -2.937840 0.000000 -0.617091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390783 0.000000 4 C 2.791708 2.439592 1.422940 0.000000 5 C 2.430777 2.823261 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410147 1.403770 7 H 1.089483 2.158879 3.395394 3.881098 3.416579 8 H 2.166165 1.088254 2.158531 3.431262 3.911497 9 H 3.415592 3.911497 3.431262 2.158531 1.088254 10 H 2.156732 3.416579 3.881098 3.395394 2.158879 11 C 4.276564 3.749317 2.451395 1.492979 2.560619 12 H 4.827483 4.516126 3.327942 2.170654 2.787405 13 H 4.858955 4.350942 3.079700 2.168019 3.072175 14 C 3.818796 2.560619 1.492979 2.451395 3.749317 15 H 4.131177 2.787405 2.170654 3.327942 4.516126 16 H 4.349661 3.072175 2.168019 3.079700 4.350942 17 S 4.855151 3.887036 2.563329 2.563329 3.887036 18 O 5.156927 4.303011 3.209318 3.209318 4.303011 19 O 6.110280 5.064328 3.731843 3.731843 5.064328 6 7 8 9 10 6 C 0.000000 7 H 2.156732 0.000000 8 H 3.415592 2.486809 0.000000 9 H 2.166165 4.313031 4.999719 0.000000 10 H 1.089483 2.483743 4.313031 2.486809 0.000000 11 C 3.818796 5.364891 4.608735 2.820920 4.709930 12 H 4.131177 5.895462 5.436092 2.681811 4.863029 13 H 4.349661 5.936614 5.185671 3.175060 5.185796 14 C 4.276564 4.709930 2.820920 4.608735 5.364891 15 H 4.827483 4.863029 2.681811 5.436092 5.895462 16 H 4.858955 5.185796 3.175060 5.185671 5.936614 17 S 4.855151 5.867862 4.405861 4.405861 5.867862 18 O 5.156927 6.093543 4.775993 4.775993 6.093543 19 O 6.110280 7.121862 5.474588 5.474588 7.121862 11 12 13 14 15 11 C 0.000000 12 H 1.107022 0.000000 13 H 1.107667 1.747636 0.000000 14 C 2.656720 3.620288 3.187384 0.000000 15 H 3.620288 4.472050 4.253266 1.107022 0.000000 16 H 3.187384 4.253266 3.362225 1.107667 1.747636 17 S 1.784241 2.440799 2.438263 1.784241 2.440799 18 O 2.639496 2.813752 3.556763 2.639496 2.813752 19 O 2.659806 3.252814 2.775854 2.659806 3.252814 16 17 18 19 16 H 0.000000 17 S 2.438263 0.000000 18 O 3.556763 1.445161 0.000000 19 O 2.775854 1.445057 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966469 0.7006036 0.6240199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713213393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970280968942E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412761 0.000011543 -0.001079792 2 6 0.000273379 -0.000033371 -0.000133693 3 6 0.000148659 0.000001204 0.000709297 4 6 0.000148658 -0.000001204 0.000709302 5 6 0.000273379 0.000033371 -0.000133691 6 6 0.000412762 -0.000011543 -0.001079801 7 1 0.000033283 -0.000003912 -0.000157101 8 1 0.000022409 -0.000002852 -0.000012379 9 1 0.000022409 0.000002852 -0.000012379 10 1 0.000033283 0.000003912 -0.000157103 11 6 0.000155446 -0.000106524 0.001178748 12 1 0.000022377 0.000044296 0.000150196 13 1 0.000025489 -0.000074498 0.000136131 14 6 0.000155446 0.000106523 0.001178747 15 1 0.000022378 -0.000044296 0.000150197 16 1 0.000025488 0.000074499 0.000136131 17 16 -0.000635459 -0.000000001 0.000178966 18 8 -0.002395759 0.000000002 -0.000081055 19 8 0.000843611 0.000000000 -0.001680721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395759 RMS 0.000540171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006701900 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18735 # 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 3.097900 0.697454 0.055671 2 6 0 1.903637 1.411502 -0.129535 3 6 0 0.713058 0.711385 -0.293589 4 6 0 0.713058 -0.711385 -0.293589 5 6 0 1.903637 -1.411502 -0.129535 6 6 0 3.097900 -0.697454 0.055671 7 1 0 4.029336 1.241905 0.207218 8 1 0 1.910207 2.499740 -0.126429 9 1 0 1.910207 -2.499740 -0.126429 10 1 0 4.029337 -1.241905 0.207218 11 6 0 -0.643368 -1.329307 -0.376787 12 1 0 -0.733636 -2.232518 0.257119 13 1 0 -0.874402 -1.690146 -1.398359 14 6 0 -0.643368 1.329307 -0.376787 15 1 0 -0.733636 2.232518 0.257120 16 1 0 -0.874402 1.690146 -1.398359 17 16 0 -1.712260 0.000000 0.145733 18 8 0 -1.800379 0.000000 1.588216 19 8 0 -2.932111 0.000000 -0.629169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410321 1.390883 0.000000 4 C 2.791824 2.439476 1.422770 0.000000 5 C 2.430692 2.823004 2.439476 1.390883 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403719 7 H 1.089480 2.158880 3.395580 3.881218 3.416514 8 H 2.166104 1.088262 2.158547 3.431098 3.911249 9 H 3.415527 3.911249 3.431098 2.158547 1.088262 10 H 2.156770 3.416514 3.881218 3.395580 2.158880 11 C 4.276899 3.749720 2.451782 1.492863 2.560298 12 H 4.827628 4.514820 3.326074 2.170265 2.789047 13 H 4.857368 4.352888 3.083488 2.167607 3.066767 14 C 3.818814 2.560298 1.492863 2.451782 3.749720 15 H 4.132514 2.789047 2.170265 3.326074 4.514820 16 H 4.344977 3.066767 2.167607 3.083488 4.352889 17 S 4.861295 3.891378 2.565393 2.565393 3.891378 18 O 5.179602 4.320040 3.219414 3.219414 4.320040 19 O 6.108722 5.062256 3.729067 3.729067 5.062256 6 7 8 9 10 6 C 0.000000 7 H 2.156770 0.000000 8 H 3.415527 2.486801 0.000000 9 H 2.166104 4.312997 4.999480 0.000000 10 H 1.089480 2.483811 4.312997 2.486801 0.000000 11 C 3.818814 5.365292 4.609233 2.820166 4.709869 12 H 4.132514 5.895763 5.434270 2.684851 4.865153 13 H 4.344977 5.934767 5.189123 3.166591 5.179329 14 C 4.276899 4.709869 2.820166 4.609233 5.365292 15 H 4.827628 4.865153 2.684851 5.434270 5.895763 16 H 4.857368 5.179329 3.166591 5.189124 5.934767 17 S 4.861295 5.874695 4.409653 4.409653 5.874695 18 O 5.179602 6.118420 4.791363 4.791363 6.118420 19 O 6.108722 7.120648 5.472613 5.472613 7.120648 11 12 13 14 15 11 C 0.000000 12 H 1.107148 0.000000 13 H 1.107786 1.747739 0.000000 14 C 2.658615 3.618921 3.195948 0.000000 15 H 3.618921 4.465037 4.260014 1.107148 0.000000 16 H 3.195948 4.260014 3.380292 1.107786 1.747739 17 S 1.783989 2.440133 2.437790 1.783989 2.440133 18 O 2.639502 2.809608 3.554386 2.639502 2.809608 19 O 2.658778 3.256215 2.771717 2.658778 3.256215 16 17 18 19 16 H 0.000000 17 S 2.437790 0.000000 18 O 3.554386 1.445172 0.000000 19 O 2.771717 1.445168 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985597 0.6992535 0.6227097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948992213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021759555E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382925 0.000011431 -0.001038886 2 6 0.000256908 -0.000032608 -0.000131147 3 6 0.000142847 0.000001694 0.000679831 4 6 0.000142847 -0.000001694 0.000679825 5 6 0.000256909 0.000032608 -0.000131150 6 6 0.000382924 -0.000011431 -0.001038878 7 1 0.000029959 -0.000003877 -0.000150905 8 1 0.000021027 -0.000002792 -0.000012117 9 1 0.000021027 0.000002792 -0.000012118 10 1 0.000029959 0.000003877 -0.000150903 11 6 0.000148930 -0.000102149 0.001142611 12 1 0.000021749 0.000044544 0.000145101 13 1 0.000024316 -0.000071820 0.000133590 14 6 0.000148929 0.000102149 0.001142611 15 1 0.000021749 -0.000044544 0.000145099 16 1 0.000024316 0.000071819 0.000133589 17 16 -0.000597730 0.000000002 0.000173619 18 8 -0.002302620 -0.000000001 -0.000101284 19 8 0.000843029 0.000000000 -0.001608486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302620 RMS 0.000519827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030338 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43165 # 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 3.101693 0.697470 0.045523 2 6 0 1.906069 1.411376 -0.130843 3 6 0 0.714281 0.711301 -0.286963 4 6 0 0.714281 -0.711300 -0.286963 5 6 0 1.906069 -1.411376 -0.130843 6 6 0 3.101693 -0.697470 0.045523 7 1 0 4.034255 1.241938 0.189903 8 1 0 1.912606 2.499623 -0.127860 9 1 0 1.912606 -2.499623 -0.127860 10 1 0 4.034255 -1.241938 0.189903 11 6 0 -0.641827 -1.330247 -0.365559 12 1 0 -0.731170 -2.228889 0.275152 13 1 0 -0.871926 -1.699243 -1.384552 14 6 0 -0.641827 1.330247 -0.365559 15 1 0 -0.731170 2.228889 0.275152 16 1 0 -0.871926 1.699244 -1.384552 17 16 0 -1.714288 0.000000 0.146313 18 8 0 -1.817293 0.000000 1.587824 19 8 0 -2.926174 0.000000 -0.641186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791938 2.439362 1.422601 0.000000 5 C 2.430608 2.822752 2.439362 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410492 1.403668 7 H 1.089478 2.158880 3.395762 3.881335 3.416450 8 H 2.166043 1.088271 2.158562 3.430936 3.911005 9 H 3.415464 3.911005 3.430936 2.158562 1.088271 10 H 2.156808 3.416450 3.881335 3.395762 2.158880 11 C 4.277215 3.750115 2.452167 1.492750 2.559970 12 H 4.827748 4.513468 3.324157 2.169880 2.790733 13 H 4.855821 4.354881 3.087309 2.167207 3.061357 14 C 3.818813 2.559970 1.492750 2.452167 3.750115 15 H 4.133862 2.790733 2.169880 3.324157 4.513468 16 H 4.340312 3.061357 2.167207 3.087309 4.354881 17 S 4.867268 3.895610 2.567416 2.567416 3.895610 18 O 5.202074 4.336960 3.229496 3.229495 4.336960 19 O 6.106817 5.059941 3.726169 3.726169 5.059941 6 7 8 9 10 6 C 0.000000 7 H 2.156808 0.000000 8 H 3.415464 2.486793 0.000000 9 H 2.166043 4.312963 4.999246 0.000000 10 H 1.089478 2.483876 4.312963 2.486793 0.000000 11 C 3.818813 5.365670 4.609721 2.819409 4.709785 12 H 4.133862 5.896032 5.432384 2.687986 4.867301 13 H 4.340312 5.932964 5.192626 3.158084 5.172875 14 C 4.277215 4.709785 2.819409 4.609721 5.365670 15 H 4.827748 4.867301 2.687986 5.432384 5.896031 16 H 4.855821 5.172875 3.158084 5.192626 5.932964 17 S 4.867268 5.881331 4.413348 4.413348 5.881331 18 O 5.202074 6.143061 4.806644 4.806644 6.143061 19 O 6.106817 7.119037 5.470412 5.470412 7.119037 11 12 13 14 15 11 C 0.000000 12 H 1.107272 0.000000 13 H 1.107903 1.747842 0.000000 14 C 2.660493 3.617450 3.204544 0.000000 15 H 3.617450 4.457778 4.266691 1.107272 0.000000 16 H 3.204544 4.266691 3.398487 1.107903 1.747842 17 S 1.783744 2.439481 2.437324 1.783744 2.439481 18 O 2.639504 2.805480 3.551924 2.639504 2.805480 19 O 2.657775 3.259703 2.767663 2.657775 3.259703 16 17 18 19 16 H 0.000000 17 S 2.437324 0.000000 18 O 3.551924 1.445186 0.000000 19 O 2.767663 1.445276 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003942 0.6979425 0.6214377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205799782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975660334461E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354454 0.000011339 -0.000998739 2 6 0.000241054 -0.000031862 -0.000128445 3 6 0.000137081 0.000002164 0.000651126 4 6 0.000137080 -0.000002164 0.000651131 5 6 0.000241053 0.000031862 -0.000128443 6 6 0.000354455 -0.000011339 -0.000998748 7 1 0.000026798 -0.000003845 -0.000144842 8 1 0.000019697 -0.000002733 -0.000011843 9 1 0.000019698 0.000002733 -0.000011842 10 1 0.000026799 0.000003845 -0.000144844 11 6 0.000142514 -0.000097787 0.001106594 12 1 0.000021115 0.000044747 0.000139985 13 1 0.000023194 -0.000069112 0.000131011 14 6 0.000142513 0.000097786 0.001106593 15 1 0.000021116 -0.000044748 0.000139986 16 1 0.000023193 0.000069113 0.000131012 17 16 -0.000561568 -0.000000002 0.000168201 18 8 -0.002210979 0.000000002 -0.000120186 19 8 0.000840735 0.000000000 -0.001537706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210979 RMS 0.000499887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381793 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67595 # 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 3.105348 0.697487 0.035386 2 6 0 1.908436 1.411252 -0.132173 3 6 0 0.715496 0.711217 -0.280368 4 6 0 0.715496 -0.711217 -0.280368 5 6 0 1.908436 -1.411252 -0.132173 6 6 0 3.105348 -0.697487 0.035386 7 1 0 4.038975 1.241970 0.172629 8 1 0 1.914938 2.499507 -0.129313 9 1 0 1.914938 -2.499507 -0.129314 10 1 0 4.038975 -1.241970 0.172629 11 6 0 -0.640291 -1.331177 -0.354261 12 1 0 -0.728688 -2.225136 0.293310 13 1 0 -0.869495 -1.708400 -1.370564 14 6 0 -0.640291 1.331177 -0.354260 15 1 0 -0.728688 2.225135 0.293310 16 1 0 -0.869495 1.708400 -1.370564 17 16 0 -1.716257 0.000000 0.146895 18 8 0 -1.834173 0.000000 1.587280 19 8 0 -2.920028 0.000000 -0.653141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391084 0.000000 4 C 2.792049 2.439250 1.422434 0.000000 5 C 2.430525 2.822504 2.439250 1.391084 0.000000 6 C 1.394974 2.430525 2.792049 2.410660 1.403615 7 H 1.089476 2.158879 3.395942 3.881451 3.416385 8 H 2.165983 1.088279 2.158578 3.430777 3.910766 9 H 3.415403 3.910766 3.430777 2.158578 1.088279 10 H 2.156847 3.416385 3.881451 3.395942 2.158879 11 C 4.277512 3.750500 2.452548 1.492638 2.559638 12 H 4.827844 4.512070 3.322189 2.169498 2.792466 13 H 4.854314 4.356919 3.091160 2.166818 3.055947 14 C 3.818796 2.559638 1.492638 2.452548 3.750500 15 H 4.135223 2.792466 2.169498 3.322189 4.512070 16 H 4.335668 3.055947 2.166818 3.091160 4.356919 17 S 4.873069 3.899732 2.569398 2.569398 3.899732 18 O 5.224340 4.353765 3.239560 3.239560 4.353765 19 O 6.104565 5.057381 3.723147 3.723147 5.057381 6 7 8 9 10 6 C 0.000000 7 H 2.156847 0.000000 8 H 3.415403 2.486786 0.000000 9 H 2.165983 4.312929 4.999015 0.000000 10 H 1.089476 2.483940 4.312929 2.486786 0.000000 11 C 3.818796 5.366026 4.610199 2.818651 4.709682 12 H 4.135223 5.896270 5.430435 2.691217 4.869476 13 H 4.335668 5.931206 5.196177 3.149543 5.166438 14 C 4.277512 4.709682 2.818651 4.610199 5.366026 15 H 4.827844 4.869476 2.691217 5.430435 5.896270 16 H 4.854314 5.166438 3.149543 5.196177 5.931206 17 S 4.873069 5.887771 4.416945 4.416945 5.887771 18 O 5.224340 6.167463 4.821832 4.821832 6.167463 19 O 6.104565 7.117030 5.467982 5.467982 7.117030 11 12 13 14 15 11 C 0.000000 12 H 1.107395 0.000000 13 H 1.108018 1.747947 0.000000 14 C 2.662353 3.615870 3.213166 0.000000 15 H 3.615870 4.450271 4.273290 1.107395 0.000000 16 H 3.213166 4.273290 3.416801 1.108018 1.747947 17 S 1.783505 2.438843 2.436867 1.783505 2.438843 18 O 2.639501 2.801372 3.549377 2.639501 2.801372 19 O 2.656795 3.263276 2.763696 2.656795 3.263276 16 17 18 19 16 H 0.000000 17 S 2.436867 0.000000 18 O 3.549377 1.445203 0.000000 19 O 2.763696 1.445380 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021522 0.6966705 0.6202039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483665517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198614450E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327332 0.000011242 -0.000959382 2 6 0.000225778 -0.000031130 -0.000125596 3 6 0.000131383 0.000002634 0.000623187 4 6 0.000131384 -0.000002633 0.000623182 5 6 0.000225778 0.000031130 -0.000125599 6 6 0.000327331 -0.000011242 -0.000959374 7 1 0.000023802 -0.000003813 -0.000138916 8 1 0.000018419 -0.000002674 -0.000011555 9 1 0.000018419 0.000002674 -0.000011555 10 1 0.000023801 0.000003813 -0.000138914 11 6 0.000136208 -0.000093449 0.001070723 12 1 0.000020478 0.000044907 0.000134855 13 1 0.000022119 -0.000066383 0.000128399 14 6 0.000136208 0.000093450 0.001070724 15 1 0.000020477 -0.000044906 0.000134854 16 1 0.000022120 0.000066381 0.000128398 17 16 -0.000526970 0.000000002 0.000162728 18 8 -0.002120872 -0.000000002 -0.000137765 19 8 0.000836805 0.000000000 -0.001468393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120872 RMS 0.000480349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757541 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92026 # 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 3.108866 0.697503 0.025260 2 6 0 1.910738 1.411130 -0.133524 3 6 0 0.716701 0.711135 -0.273803 4 6 0 0.716701 -0.711135 -0.273803 5 6 0 1.910738 -1.411130 -0.133524 6 6 0 3.108866 -0.697503 0.025260 7 1 0 4.043499 1.242001 0.155398 8 1 0 1.917203 2.499394 -0.130787 9 1 0 1.917203 -2.499394 -0.130788 10 1 0 4.043499 -1.242001 0.155397 11 6 0 -0.638760 -1.332096 -0.342893 12 1 0 -0.726191 -2.221255 0.311588 13 1 0 -0.867110 -1.717612 -1.356396 14 6 0 -0.638760 1.332096 -0.342892 15 1 0 -0.726191 2.221255 0.311589 16 1 0 -0.867110 1.717613 -1.356396 17 16 0 -1.718167 0.000000 0.147479 18 8 0 -1.851016 0.000000 1.586583 19 8 0 -2.913675 0.000000 -0.665031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822260 2.439141 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 1.089474 2.158877 3.396118 3.881564 3.416321 8 H 2.165923 1.088287 2.158594 3.430620 3.910531 9 H 3.415343 3.910531 3.430620 2.158594 1.088287 10 H 2.156885 3.416321 3.881564 3.396118 2.158877 11 C 4.277793 3.750876 2.452925 1.492529 2.559301 12 H 4.827918 4.510625 3.320170 2.169121 2.794248 13 H 4.852849 4.359001 3.095041 2.166440 3.050539 14 C 3.818762 2.559301 1.492529 2.452925 3.750876 15 H 4.136600 2.794248 2.169121 3.320170 4.510625 16 H 4.331048 3.050539 2.166440 3.095041 4.359001 17 S 4.878698 3.903742 2.571337 2.571337 3.903742 18 O 5.246396 4.370452 3.249603 3.249603 4.370452 19 O 6.101968 5.054577 3.720000 3.720000 5.054577 6 7 8 9 10 6 C 0.000000 7 H 2.156885 0.000000 8 H 3.415343 2.486780 0.000000 9 H 2.165923 4.312896 4.998788 0.000000 10 H 1.089474 2.484002 4.312896 2.486780 0.000000 11 C 3.818762 5.366360 4.610667 2.817893 4.709561 12 H 4.136600 5.896480 5.428421 2.694548 4.871681 13 H 4.331048 5.929495 5.199775 3.140971 5.160020 14 C 4.277793 4.709561 2.817893 4.610667 5.366360 15 H 4.827918 4.871681 2.694548 5.428421 5.896480 16 H 4.852849 5.160020 3.140971 5.199775 5.929495 17 S 4.878698 5.894016 4.420443 4.420443 5.894016 18 O 5.246396 6.191621 4.836922 4.836922 6.191621 19 O 6.101968 7.114629 5.465324 5.465324 7.114629 11 12 13 14 15 11 C 0.000000 12 H 1.107517 0.000000 13 H 1.108132 1.748052 0.000000 14 C 2.664193 3.614180 3.221810 0.000000 15 H 3.614180 4.442510 4.279802 1.107517 0.000000 16 H 3.221810 4.279802 3.435225 1.108132 1.748052 17 S 1.783274 2.438221 2.436418 1.783274 2.438221 18 O 2.639493 2.797288 3.546744 2.639493 2.797288 19 O 2.655841 3.266932 2.759820 2.655841 3.266932 16 17 18 19 16 H 0.000000 17 S 2.436418 0.000000 18 O 3.546744 1.445223 0.000000 19 O 2.759820 1.445480 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038353 0.6954373 0.6190079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782611619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638507382E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301521 0.000011135 -0.000920780 2 6 0.000211079 -0.000030412 -0.000122623 3 6 0.000125764 0.000003106 0.000595980 4 6 0.000125764 -0.000003106 0.000595985 5 6 0.000211078 0.000030412 -0.000122620 6 6 0.000301522 -0.000011134 -0.000920788 7 1 0.000020964 -0.000003781 -0.000133118 8 1 0.000017191 -0.000002617 -0.000011255 9 1 0.000017191 0.000002617 -0.000011255 10 1 0.000020964 0.000003781 -0.000133120 11 6 0.000130015 -0.000089145 0.001035021 12 1 0.000019835 0.000045018 0.000129713 13 1 0.000021095 -0.000063631 0.000125752 14 6 0.000130015 0.000089144 0.001035019 15 1 0.000019836 -0.000045019 0.000129715 16 1 0.000021094 0.000063633 0.000125753 17 16 -0.000493904 -0.000000003 0.000157216 18 8 -0.002032328 0.000000003 -0.000154031 19 8 0.000831304 0.000000000 -0.001400562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032328 RMS 0.000461210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159561 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16456 # 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 3.112246 0.697520 0.015146 2 6 0 1.912974 1.411011 -0.134896 3 6 0 0.717895 0.711053 -0.267268 4 6 0 0.717895 -0.711053 -0.267268 5 6 0 1.912974 -1.411011 -0.134896 6 6 0 3.112246 -0.697520 0.015146 7 1 0 4.047827 1.242031 0.138208 8 1 0 1.919401 2.499283 -0.132281 9 1 0 1.919401 -2.499283 -0.132282 10 1 0 4.047827 -1.242031 0.138208 11 6 0 -0.637234 -1.333004 -0.331457 12 1 0 -0.723680 -2.217246 0.329983 13 1 0 -0.864770 -1.726876 -1.342048 14 6 0 -0.637234 1.333005 -0.331457 15 1 0 -0.723680 2.217246 0.329983 16 1 0 -0.864770 1.726876 -1.342047 17 16 0 -1.720018 0.000000 0.148065 18 8 0 -1.867820 0.000000 1.585733 19 8 0 -2.907116 0.000000 -0.676853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410986 1.391286 0.000000 4 C 2.792267 2.439035 1.422107 0.000000 5 C 2.430364 2.822021 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410986 1.403508 7 H 1.089472 2.158874 3.396291 3.881674 3.416257 8 H 2.165863 1.088294 2.158611 3.430466 3.910300 9 H 3.415284 3.910300 3.430466 2.158611 1.088294 10 H 2.156923 3.416257 3.881674 3.396291 2.158874 11 C 4.278057 3.751242 2.453298 1.492421 2.558962 12 H 4.827972 4.509135 3.318100 2.168747 2.796081 13 H 4.851425 4.361125 3.098948 2.166074 3.045135 14 C 3.818714 2.558962 1.492421 2.453298 3.751242 15 H 4.137996 2.796081 2.168747 3.318100 4.509135 16 H 4.326454 3.045135 2.166074 3.098949 4.361125 17 S 4.884156 3.907640 2.573232 2.573232 3.907640 18 O 5.268238 4.387017 3.259621 3.259621 4.387017 19 O 6.099026 5.051528 3.716728 3.716728 5.051528 6 7 8 9 10 6 C 0.000000 7 H 2.156923 0.000000 8 H 3.415284 2.486775 0.000000 9 H 2.165863 4.312864 4.998566 0.000000 10 H 1.089472 2.484062 4.312864 2.486775 0.000000 11 C 3.818714 5.366675 4.611126 2.817137 4.709423 12 H 4.137996 5.896665 5.426344 2.697982 4.873921 13 H 4.326454 5.927831 5.203418 3.132372 5.153624 14 C 4.278057 4.709423 2.817137 4.611126 5.366675 15 H 4.827972 4.873920 2.697982 5.426344 5.896665 16 H 4.851425 5.153624 3.132372 5.203418 5.927831 17 S 4.884156 5.900066 4.423842 4.423842 5.900066 18 O 5.268238 6.215533 4.851910 4.851910 6.215533 19 O 6.099026 7.111835 5.462439 5.462439 7.111835 11 12 13 14 15 11 C 0.000000 12 H 1.107637 0.000000 13 H 1.108242 1.748158 0.000000 14 C 2.666009 3.612375 3.230470 0.000000 15 H 3.612375 4.434492 4.286221 1.107637 0.000000 16 H 3.230470 4.286221 3.453752 1.108242 1.748158 17 S 1.783049 2.437615 2.435978 1.783049 2.437615 18 O 2.639481 2.793232 3.544025 2.639481 2.793232 19 O 2.654913 3.270672 2.756041 2.654913 3.270672 16 17 18 19 16 H 0.000000 17 S 2.435978 0.000000 18 O 3.544025 1.445245 0.000000 19 O 2.756041 1.445576 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054453 0.6942429 0.6178496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102657494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982981905230E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276987 0.000011026 -0.000882962 2 6 0.000196954 -0.000029709 -0.000119526 3 6 0.000120228 0.000003573 0.000569514 4 6 0.000120229 -0.000003573 0.000569509 5 6 0.000196954 0.000029709 -0.000119530 6 6 0.000276986 -0.000011026 -0.000882954 7 1 0.000018280 -0.000003750 -0.000127454 8 1 0.000016013 -0.000002561 -0.000010946 9 1 0.000016013 0.000002561 -0.000010946 10 1 0.000018280 0.000003750 -0.000127453 11 6 0.000123937 -0.000084882 0.000999502 12 1 0.000019192 0.000045083 0.000124569 13 1 0.000020115 -0.000060867 0.000123074 14 6 0.000123937 0.000084882 0.000999504 15 1 0.000019191 -0.000045082 0.000124566 16 1 0.000020116 0.000060864 0.000123073 17 16 -0.000462327 0.000000003 0.000151680 18 8 -0.001945373 -0.000000003 -0.000168997 19 8 0.000824287 0.000000000 -0.001334222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945373 RMS 0.000442467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587159 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40887 # 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 3.115490 0.697538 0.005043 2 6 0 1.915144 1.410894 -0.136288 3 6 0 0.719079 0.710973 -0.260762 4 6 0 0.719079 -0.710973 -0.260762 5 6 0 1.915144 -1.410894 -0.136288 6 6 0 3.115490 -0.697538 0.005043 7 1 0 4.051961 1.242060 0.121060 8 1 0 1.921530 2.499174 -0.133794 9 1 0 1.921530 -2.499174 -0.133795 10 1 0 4.051961 -1.242060 0.121060 11 6 0 -0.635714 -1.333900 -0.319955 12 1 0 -0.721155 -2.213106 0.348489 13 1 0 -0.862474 -1.736187 -1.327520 14 6 0 -0.635714 1.333900 -0.319955 15 1 0 -0.721155 2.213106 0.348489 16 1 0 -0.862474 1.736187 -1.327519 17 16 0 -1.721810 0.000000 0.148653 18 8 0 -1.884579 0.000000 1.584728 19 8 0 -2.900351 0.000000 -0.688605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411144 1.391385 0.000000 4 C 2.792372 2.438931 1.421947 0.000000 5 C 2.430286 2.821788 2.438931 1.391385 0.000000 6 C 1.395075 2.430286 2.792372 2.411144 1.403453 7 H 1.089469 2.158871 3.396461 3.881782 3.416194 8 H 2.165804 1.088302 2.158627 3.430314 3.910074 9 H 3.415228 3.910074 3.430314 2.158627 1.088302 10 H 2.156960 3.416194 3.881782 3.396461 2.158871 11 C 4.278305 3.751600 2.453666 1.492316 2.558620 12 H 4.828006 4.507600 3.315977 2.168378 2.797968 13 H 4.850045 4.363291 3.102882 2.165720 3.039738 14 C 3.818653 2.558620 1.492316 2.453666 3.751600 15 H 4.139413 2.797968 2.168378 3.315977 4.507600 16 H 4.321887 3.039738 2.165720 3.102882 4.363291 17 S 4.889443 3.911425 2.575081 2.575081 3.911425 18 O 5.289863 4.403455 3.269610 3.269610 4.403454 19 O 6.095740 5.048234 3.713328 3.713328 5.048234 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.415228 2.486770 0.000000 9 H 2.165804 4.312832 4.998348 0.000000 10 H 1.089469 2.484120 4.312832 2.486770 0.000000 11 C 3.818653 5.366970 4.611574 2.816384 4.709271 12 H 4.139413 5.896824 5.424202 2.701521 4.876196 13 H 4.321887 5.926214 5.207105 3.123749 5.147254 14 C 4.278305 4.709271 2.816384 4.611574 5.366970 15 H 4.828006 4.876196 2.701521 5.424202 5.896824 16 H 4.850045 5.147254 3.123749 5.207105 5.926214 17 S 4.889443 5.905922 4.427141 4.427141 5.905922 18 O 5.289863 6.239195 4.866792 4.866792 6.239194 19 O 6.095740 7.108651 5.459324 5.459324 7.108651 11 12 13 14 15 11 C 0.000000 12 H 1.107755 0.000000 13 H 1.108351 1.748264 0.000000 14 C 2.667800 3.610453 3.239142 0.000000 15 H 3.610453 4.426213 4.292539 1.107755 0.000000 16 H 3.239142 4.292539 3.472374 1.108351 1.748264 17 S 1.782831 2.437024 2.435547 1.782831 2.437024 18 O 2.639464 2.789209 3.541219 2.639464 2.789209 19 O 2.654010 3.274492 2.752362 2.654010 3.274492 16 17 18 19 16 H 0.000000 17 S 2.435547 0.000000 18 O 3.541219 1.445270 0.000000 19 O 2.752362 1.445669 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069839 0.6930871 0.6167290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443844673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985230681550E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253693 0.000010908 -0.000845897 2 6 0.000183394 -0.000029023 -0.000116333 3 6 0.000114785 0.000004027 0.000543762 4 6 0.000114785 -0.000004028 0.000543768 5 6 0.000183393 0.000029023 -0.000116330 6 6 0.000253694 -0.000010907 -0.000845905 7 1 0.000015746 -0.000003720 -0.000121915 8 1 0.000014888 -0.000002504 -0.000010627 9 1 0.000014888 0.000002504 -0.000010627 10 1 0.000015746 0.000003720 -0.000121917 11 6 0.000118001 -0.000080714 0.000964191 12 1 0.000018543 0.000045096 0.000119433 13 1 0.000019182 -0.000058075 0.000120335 14 6 0.000118001 0.000080713 0.000964188 15 1 0.000018544 -0.000045097 0.000119436 16 1 0.000019181 0.000058077 0.000120336 17 16 -0.000432210 -0.000000004 0.000146118 18 8 -0.001860045 0.000000004 -0.000182617 19 8 0.000815794 0.000000000 -0.001269399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860045 RMS 0.000424116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039661 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65317 # 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 3.118597 0.697555 -0.005048 2 6 0 1.917246 1.410779 -0.137700 3 6 0 0.720250 0.710895 -0.254285 4 6 0 0.720250 -0.710895 -0.254285 5 6 0 1.917246 -1.410779 -0.137700 6 6 0 3.118597 -0.697555 -0.005048 7 1 0 4.055902 1.242088 0.103955 8 1 0 1.923591 2.499068 -0.135326 9 1 0 1.923591 -2.499068 -0.135326 10 1 0 4.055902 -1.242088 0.103955 11 6 0 -0.634200 -1.334781 -0.308388 12 1 0 -0.718617 -2.208835 0.367100 13 1 0 -0.860222 -1.745539 -1.312813 14 6 0 -0.634200 1.334781 -0.308388 15 1 0 -0.718617 2.208835 0.367100 16 1 0 -0.860222 1.745540 -1.312812 17 16 0 -1.723543 0.000000 0.149241 18 8 0 -1.901292 0.000000 1.583567 19 8 0 -2.893380 0.000000 -0.700285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792475 2.438830 1.421789 0.000000 5 C 2.430208 2.821559 2.438830 1.391485 0.000000 6 C 1.395110 2.430208 2.792475 2.411299 1.403399 7 H 1.089467 2.158866 3.396627 3.881887 3.416131 8 H 2.165747 1.088309 2.158644 3.430166 3.909853 9 H 3.415173 3.909853 3.430166 2.158644 1.088309 10 H 2.156997 3.416131 3.881887 3.396627 2.158866 11 C 4.278538 3.751948 2.454028 1.492212 2.558278 12 H 4.828023 4.506019 3.313801 2.168014 2.799909 13 H 4.848706 4.365497 3.106838 2.165378 3.034350 14 C 3.818580 2.558278 1.492212 2.454028 3.751948 15 H 4.140854 2.799909 2.168014 3.313801 4.506019 16 H 4.317350 3.034350 2.165378 3.106838 4.365497 17 S 4.894559 3.915096 2.576884 2.576884 3.915096 18 O 5.311267 4.419761 3.279566 3.279566 4.419761 19 O 6.092110 5.044693 3.709800 3.709800 5.044693 6 7 8 9 10 6 C 0.000000 7 H 2.156997 0.000000 8 H 3.415173 2.486766 0.000000 9 H 2.165747 4.312801 4.998135 0.000000 10 H 1.089467 2.484176 4.312801 2.486766 0.000000 11 C 3.818580 5.367247 4.612011 2.815637 4.709106 12 H 4.140854 5.896961 5.421996 2.705168 4.878512 13 H 4.317350 5.924645 5.210833 3.115107 5.140911 14 C 4.278538 4.709106 2.815637 4.612011 5.367247 15 H 4.828023 4.878512 2.705168 5.421996 5.896961 16 H 4.848706 5.140911 3.115107 5.210833 5.924645 17 S 4.894559 5.911584 4.430339 4.430339 5.911584 18 O 5.311267 6.262603 4.881564 4.881564 6.262603 19 O 6.092110 7.105077 5.455981 5.455981 7.105077 11 12 13 14 15 11 C 0.000000 12 H 1.107872 0.000000 13 H 1.108457 1.748370 0.000000 14 C 2.669563 3.608410 3.247819 0.000000 15 H 3.608410 4.417669 4.298748 1.107872 0.000000 16 H 3.247819 4.298748 3.491079 1.108457 1.748370 17 S 1.782620 2.436450 2.435125 1.782620 2.436450 18 O 2.639443 2.785222 3.538326 2.639443 2.785222 19 O 2.653134 3.278392 2.748788 2.653134 3.278392 16 17 18 19 16 H 0.000000 17 S 2.435125 0.000000 18 O 3.538326 1.445298 0.000000 19 O 2.748788 1.445757 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084528 0.6919698 0.6156456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806136900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987386687729E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231610 0.000010786 -0.000809601 2 6 0.000170396 -0.000028354 -0.000113031 3 6 0.000109448 0.000004499 0.000518719 4 6 0.000109448 -0.000004498 0.000518713 5 6 0.000170397 0.000028354 -0.000113034 6 6 0.000231609 -0.000010786 -0.000809594 7 1 0.000013355 -0.000003689 -0.000116509 8 1 0.000013809 -0.000002451 -0.000010301 9 1 0.000013809 0.000002451 -0.000010302 10 1 0.000013355 0.000003689 -0.000116507 11 6 0.000112152 -0.000076553 0.000929097 12 1 0.000017897 0.000045060 0.000114294 13 1 0.000018290 -0.000055291 0.000117593 14 6 0.000112152 0.000076553 0.000929099 15 1 0.000017896 -0.000045059 0.000114292 16 1 0.000018291 0.000055288 0.000117592 17 16 -0.000403504 0.000000004 0.000140583 18 8 -0.001776329 -0.000000003 -0.000195035 19 8 0.000805920 0.000000000 -0.001206064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776329 RMS 0.000406149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533144 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89748 # 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 3.121567 0.697572 -0.015126 2 6 0 1.919281 1.410668 -0.139130 3 6 0 0.721409 0.710817 -0.247836 4 6 0 0.721409 -0.710817 -0.247837 5 6 0 1.919281 -1.410668 -0.139130 6 6 0 3.121567 -0.697572 -0.015126 7 1 0 4.059651 1.242115 0.086892 8 1 0 1.925583 2.498964 -0.136875 9 1 0 1.925583 -2.498964 -0.136875 10 1 0 4.059651 -1.242115 0.086892 11 6 0 -0.632692 -1.335648 -0.296759 12 1 0 -0.716069 -2.204429 0.385811 13 1 0 -0.858012 -1.754930 -1.297927 14 6 0 -0.632692 1.335648 -0.296758 15 1 0 -0.716069 2.204429 0.385811 16 1 0 -0.858012 1.754930 -1.297927 17 16 0 -1.725217 0.000000 0.149830 18 8 0 -1.917955 0.000000 1.582249 19 8 0 -2.886206 0.000000 -0.711890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411449 1.391583 0.000000 4 C 2.792575 2.438732 1.421635 0.000000 5 C 2.430133 2.821335 2.438732 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411449 1.403344 7 H 1.089466 2.158861 3.396789 3.881990 3.416069 8 H 2.165690 1.088317 2.158660 3.430021 3.909637 9 H 3.415120 3.909637 3.430021 2.158660 1.088317 10 H 2.157034 3.416069 3.881990 3.396789 2.158861 11 C 4.278757 3.752287 2.454384 1.492111 2.557936 12 H 4.828024 4.504393 3.311573 2.167655 2.801908 13 H 4.847411 4.367742 3.110815 2.165048 3.028974 14 C 3.818497 2.557936 1.492111 2.454384 3.752287 15 H 4.142320 2.801908 2.167655 3.311573 4.504393 16 H 4.312845 3.028974 2.165048 3.110815 4.367742 17 S 4.899503 3.918653 2.578639 2.578639 3.918653 18 O 5.332448 4.435933 3.289486 3.289486 4.435933 19 O 6.088138 5.040907 3.706143 3.706143 5.040907 6 7 8 9 10 6 C 0.000000 7 H 2.157034 0.000000 8 H 3.415120 2.486762 0.000000 9 H 2.165690 4.312770 4.997928 0.000000 10 H 1.089466 2.484230 4.312770 2.486762 0.000000 11 C 3.818497 5.367507 4.612438 2.814896 4.708930 12 H 4.142320 5.897077 5.419726 2.708925 4.880871 13 H 4.312845 5.923125 5.214600 3.106450 5.134600 14 C 4.278757 4.708930 2.814896 4.612438 5.367507 15 H 4.828024 4.880871 2.708925 5.419726 5.897077 16 H 4.847411 5.134600 3.106450 5.214600 5.923125 17 S 4.899503 5.917052 4.433436 4.433436 5.917052 18 O 5.332448 6.285755 4.896222 4.896222 6.285755 19 O 6.088138 7.101115 5.452410 5.452410 7.101115 11 12 13 14 15 11 C 0.000000 12 H 1.107986 0.000000 13 H 1.108560 1.748477 0.000000 14 C 2.671296 3.606244 3.256498 0.000000 15 H 3.606244 4.408858 4.304840 1.107986 0.000000 16 H 3.256498 4.304840 3.509860 1.108560 1.748477 17 S 1.782416 2.435893 2.434712 1.782416 2.435893 18 O 2.639418 2.781277 3.535346 2.639418 2.781277 19 O 2.652285 3.282370 2.745321 2.652285 3.282370 16 17 18 19 16 H 0.000000 17 S 2.434712 0.000000 18 O 3.535346 1.445328 0.000000 19 O 2.745321 1.445842 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098535 0.6908908 0.6145996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189570329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989451742736E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210696 0.000010663 -0.000774046 2 6 0.000157952 -0.000027703 -0.000109645 3 6 0.000104215 0.000004956 0.000494352 4 6 0.000104215 -0.000004956 0.000494357 5 6 0.000157951 0.000027702 -0.000109642 6 6 0.000210697 -0.000010662 -0.000774053 7 1 0.000011102 -0.000003660 -0.000111225 8 1 0.000012778 -0.000002399 -0.000009970 9 1 0.000012778 0.000002399 -0.000009969 10 1 0.000011103 0.000003660 -0.000111226 11 6 0.000106434 -0.000072464 0.000894242 12 1 0.000017248 0.000044972 0.000109159 13 1 0.000017443 -0.000052495 0.000114820 14 6 0.000106434 0.000072464 0.000894241 15 1 0.000017249 -0.000044973 0.000109161 16 1 0.000017442 0.000052497 0.000114820 17 16 -0.000376174 -0.000000004 0.000135064 18 8 -0.001694254 0.000000003 -0.000206206 19 8 0.000794691 0.000000000 -0.001144235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694254 RMS 0.000388563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010063572 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14178 # 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 3.124402 0.697590 -0.025192 2 6 0 1.921246 1.410559 -0.140579 3 6 0 0.722554 0.710742 -0.241416 4 6 0 0.722554 -0.710741 -0.241416 5 6 0 1.921246 -1.410559 -0.140579 6 6 0 3.124402 -0.697590 -0.025192 7 1 0 4.063209 1.242141 0.069871 8 1 0 1.927505 2.498862 -0.138441 9 1 0 1.927505 -2.498862 -0.138441 10 1 0 4.063209 -1.242141 0.069870 11 6 0 -0.631191 -1.336498 -0.285068 12 1 0 -0.713510 -2.199888 0.404617 13 1 0 -0.855845 -1.764353 -1.282864 14 6 0 -0.631191 1.336498 -0.285067 15 1 0 -0.713510 2.199888 0.404618 16 1 0 -0.855845 1.764354 -1.282864 17 16 0 -1.726831 0.000000 0.150419 18 8 0 -1.934565 0.000000 1.580773 19 8 0 -2.878829 0.000000 -0.723418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411596 1.391680 0.000000 4 C 2.792673 2.438636 1.421483 0.000000 5 C 2.430059 2.821118 2.438636 1.391680 0.000000 6 C 1.395180 2.430059 2.792673 2.411596 1.403290 7 H 1.089464 2.158855 3.396948 3.882090 3.416008 8 H 2.165634 1.088324 2.158677 3.429879 3.909427 9 H 3.415069 3.909427 3.429879 2.158677 1.088324 10 H 2.157070 3.416008 3.882090 3.396948 2.158855 11 C 4.278963 3.752617 2.454735 1.492013 2.557596 12 H 4.828010 4.502722 3.309291 2.167302 2.803965 13 H 4.846160 4.370025 3.114812 2.164730 3.023611 14 C 3.818405 2.557596 1.492013 2.454735 3.752617 15 H 4.143815 2.803965 2.167302 3.309291 4.502722 16 H 4.308374 3.023611 2.164730 3.114812 4.370025 17 S 4.904277 3.922094 2.580345 2.580345 3.922094 18 O 5.353400 4.451967 3.299365 3.299365 4.451967 19 O 6.083825 5.036874 3.702356 3.702356 5.036874 6 7 8 9 10 6 C 0.000000 7 H 2.157070 0.000000 8 H 3.415069 2.486759 0.000000 9 H 2.165634 4.312741 4.997725 0.000000 10 H 1.089464 2.484282 4.312741 2.486759 0.000000 11 C 3.818405 5.367751 4.612853 2.814163 4.708744 12 H 4.143815 5.897174 5.417392 2.712795 4.883275 13 H 4.308374 5.921654 5.218405 3.097781 5.128322 14 C 4.278963 4.708744 2.814163 4.612853 5.367751 15 H 4.828010 4.883275 2.712795 5.417392 5.897174 16 H 4.846160 5.128322 3.097781 5.218405 5.921654 17 S 4.904277 5.922328 4.436432 4.436432 5.922328 18 O 5.353400 6.308647 4.910763 4.910763 6.308647 19 O 6.083825 7.096767 5.448610 5.448611 7.096767 11 12 13 14 15 11 C 0.000000 12 H 1.108099 0.000000 13 H 1.108660 1.748583 0.000000 14 C 2.672996 3.603952 3.265172 0.000000 15 H 3.603952 4.399776 4.310808 1.108099 0.000000 16 H 3.265172 4.310808 3.528707 1.108660 1.748583 17 S 1.782219 2.435353 2.434309 1.782219 2.435353 18 O 2.639389 2.777377 3.532280 2.639389 2.777377 19 O 2.651463 3.286423 2.741968 2.651463 3.286423 16 17 18 19 16 H 0.000000 17 S 2.434309 0.000000 18 O 3.532280 1.445360 0.000000 19 O 2.741968 1.445922 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111879 0.6898501 0.6135906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594151339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991427655203E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190924 0.000010533 -0.000739249 2 6 0.000146051 -0.000027068 -0.000106173 3 6 0.000099097 0.000005410 0.000470671 4 6 0.000099097 -0.000005410 0.000470666 5 6 0.000146052 0.000027069 -0.000106175 6 6 0.000190923 -0.000010533 -0.000739242 7 1 0.000008984 -0.000003632 -0.000106068 8 1 0.000011793 -0.000002349 -0.000009631 9 1 0.000011793 0.000002349 -0.000009632 10 1 0.000008984 0.000003632 -0.000106066 11 6 0.000100840 -0.000068449 0.000859631 12 1 0.000016601 0.000044833 0.000104041 13 1 0.000016635 -0.000049702 0.000112019 14 6 0.000100840 0.000068449 0.000859632 15 1 0.000016601 -0.000044832 0.000104039 16 1 0.000016636 0.000049700 0.000112018 17 16 -0.000350196 0.000000004 0.000129581 18 8 -0.001613825 -0.000000003 -0.000216158 19 8 0.000782167 0.000000000 -0.001083906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613825 RMS 0.000371350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010634592 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38608 # 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 3.127100 0.697607 -0.035244 2 6 0 1.923142 1.410453 -0.142044 3 6 0 0.723686 0.710667 -0.235022 4 6 0 0.723686 -0.710667 -0.235022 5 6 0 1.923142 -1.410453 -0.142045 6 6 0 3.127100 -0.697607 -0.035244 7 1 0 4.066576 1.242166 0.052891 8 1 0 1.929357 2.498764 -0.140022 9 1 0 1.929357 -2.498764 -0.140023 10 1 0 4.066576 -1.242166 0.052891 11 6 0 -0.629696 -1.337331 -0.273317 12 1 0 -0.710942 -2.195211 0.423512 13 1 0 -0.853719 -1.773805 -1.267625 14 6 0 -0.629696 1.337331 -0.273316 15 1 0 -0.710942 2.195211 0.423513 16 1 0 -0.853719 1.773805 -1.267625 17 16 0 -1.728387 0.000000 0.151009 18 8 0 -1.951118 0.000000 1.579139 19 8 0 -2.871249 0.000000 -0.734867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391776 0.000000 4 C 2.792768 2.438543 1.421335 0.000000 5 C 2.429987 2.820906 2.438543 1.391776 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 1.089462 2.158849 3.397102 3.882187 3.415948 8 H 2.165579 1.088331 2.158693 3.429740 3.909222 9 H 3.415019 3.909222 3.429740 2.158693 1.088331 10 H 2.157106 3.415948 3.882187 3.397102 2.158849 11 C 4.279156 3.752937 2.455078 1.491917 2.557257 12 H 4.827984 4.501007 3.306955 2.166955 2.806083 13 H 4.844952 4.372343 3.118826 2.164425 3.018263 14 C 3.818304 2.557257 1.491917 2.455078 3.752937 15 H 4.145340 2.806083 2.166955 3.306955 4.501007 16 H 4.303938 3.018263 2.164425 3.118826 4.372343 17 S 4.908880 3.925420 2.582000 2.582000 3.925420 18 O 5.374123 4.467857 3.309200 3.309200 4.467857 19 O 6.079171 5.032594 3.698439 3.698439 5.032594 6 7 8 9 10 6 C 0.000000 7 H 2.157106 0.000000 8 H 3.415019 2.486757 0.000000 9 H 2.165579 4.312712 4.997528 0.000000 10 H 1.089462 2.484333 4.312712 2.486757 0.000000 11 C 3.818304 5.367979 4.613257 2.813440 4.708550 12 H 4.145340 5.897254 5.414993 2.716781 4.885728 13 H 4.303938 5.920232 5.222245 3.089104 5.122080 14 C 4.279156 4.708550 2.813440 4.613257 5.367979 15 H 4.827984 4.885728 2.716781 5.414993 5.897254 16 H 4.844952 5.122080 3.089104 5.222245 5.920232 17 S 4.908880 5.927411 4.439325 4.439325 5.927411 18 O 5.374123 6.331276 4.925183 4.925182 6.331276 19 O 6.079171 7.092035 5.444582 5.444582 7.092035 11 12 13 14 15 11 C 0.000000 12 H 1.108210 0.000000 13 H 1.108758 1.748689 0.000000 14 C 2.674662 3.601531 3.273836 0.000000 15 H 3.601531 4.390421 4.316644 1.108210 0.000000 16 H 3.273836 4.316644 3.547610 1.108758 1.748689 17 S 1.782029 2.434831 2.433917 1.782029 2.434831 18 O 2.639356 2.773528 3.529126 2.639356 2.773528 19 O 2.650668 3.290550 2.738730 2.650668 3.290550 16 17 18 19 16 H 0.000000 17 S 2.433917 0.000000 18 O 3.529126 1.445394 0.000000 19 O 2.738730 1.445998 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124576 0.6888475 0.6126186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019881609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316194110E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172266 0.000010381 -0.000705168 2 6 0.000134672 -0.000026453 -0.000102637 3 6 0.000094108 0.000005878 0.000447637 4 6 0.000094108 -0.000005879 0.000447646 5 6 0.000134671 0.000026453 -0.000102633 6 6 0.000172267 -0.000010381 -0.000705178 7 1 0.000006994 -0.000003604 -0.000101030 8 1 0.000010857 -0.000002300 -0.000009289 9 1 0.000010857 0.000002300 -0.000009288 10 1 0.000006995 0.000003604 -0.000101032 11 6 0.000095362 -0.000064506 0.000825285 12 1 0.000015953 0.000044640 0.000098935 13 1 0.000015869 -0.000046908 0.000109188 14 6 0.000095362 0.000064505 0.000825283 15 1 0.000015954 -0.000044641 0.000098939 16 1 0.000015868 0.000046911 0.000109189 17 16 -0.000325537 -0.000000005 0.000124137 18 8 -0.001535044 0.000000004 -0.000224928 19 8 0.000768416 0.000000000 -0.001025056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535044 RMS 0.000354505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011251791 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63039 # 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 3.129664 0.697625 -0.045283 2 6 0 1.924969 1.410350 -0.143527 3 6 0 0.724802 0.710595 -0.228655 4 6 0 0.724802 -0.710595 -0.228655 5 6 0 1.924969 -1.410350 -0.143527 6 6 0 3.129664 -0.697625 -0.045283 7 1 0 4.069755 1.242191 0.035954 8 1 0 1.931138 2.498668 -0.141619 9 1 0 1.931138 -2.498668 -0.141619 10 1 0 4.069755 -1.242191 0.035953 11 6 0 -0.628209 -1.338145 -0.261508 12 1 0 -0.708367 -2.190395 0.442491 13 1 0 -0.851633 -1.783280 -1.252210 14 6 0 -0.628209 1.338145 -0.261507 15 1 0 -0.708367 2.190395 0.442492 16 1 0 -0.851633 1.783280 -1.252210 17 16 0 -1.729883 0.000000 0.151598 18 8 0 -1.967613 0.000000 1.577345 19 8 0 -2.863468 0.000000 -0.746235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421190 0.000000 5 C 2.429917 2.820700 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403182 7 H 1.089460 2.158842 3.397252 3.882280 3.415888 8 H 2.165526 1.088337 2.158710 3.429605 3.909023 9 H 3.414972 3.909023 3.429605 2.158710 1.088337 10 H 2.157141 3.415888 3.882280 3.397252 2.158842 11 C 4.279337 3.753247 2.455414 1.491824 2.556922 12 H 4.827946 4.499249 3.304566 2.166615 2.808264 13 H 4.843788 4.374696 3.122855 2.164132 3.012934 14 C 3.818197 2.556922 1.491824 2.455414 3.753247 15 H 4.146898 2.808263 2.166615 3.304566 4.499249 16 H 4.299540 3.012934 2.164132 3.122855 4.374696 17 S 4.913312 3.928629 2.583605 2.583605 3.928629 18 O 5.394611 4.483601 3.318987 3.318987 4.483601 19 O 6.074178 5.028068 3.694390 3.694390 5.028068 6 7 8 9 10 6 C 0.000000 7 H 2.157141 0.000000 8 H 3.414972 2.486755 0.000000 9 H 2.165526 4.312684 4.997336 0.000000 10 H 1.089460 2.484382 4.312684 2.486755 0.000000 11 C 3.818197 5.368192 4.613650 2.812729 4.708350 12 H 4.146898 5.897319 5.412530 2.720883 4.888232 13 H 4.299540 5.918860 5.226118 3.080423 5.115878 14 C 4.279337 4.708350 2.812729 4.613650 5.368192 15 H 4.827946 4.888232 2.720883 5.412530 5.897319 16 H 4.843789 5.115878 3.080423 5.226118 5.918860 17 S 4.913312 5.932303 4.442116 4.442116 5.932303 18 O 5.394611 6.353640 4.939477 4.939477 6.353640 19 O 6.074178 7.086921 5.440326 5.440326 7.086921 11 12 13 14 15 11 C 0.000000 12 H 1.108318 0.000000 13 H 1.108853 1.748794 0.000000 14 C 2.676291 3.598977 3.282485 0.000000 15 H 3.598977 4.380790 4.322341 1.108318 0.000000 16 H 3.282485 4.322341 3.566560 1.108853 1.748794 17 S 1.781846 2.434327 2.433534 1.781846 2.434327 18 O 2.639320 2.769734 3.525887 2.639320 2.769733 19 O 2.649901 3.294748 2.735613 2.649901 3.294748 16 17 18 19 16 H 0.000000 17 S 2.433534 0.000000 18 O 3.525887 1.445431 0.000000 19 O 2.735613 1.446070 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136642 0.6878829 0.6116834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466767114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995119095271E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154655 0.000010279 -0.000671840 2 6 0.000123876 -0.000025860 -0.000099016 3 6 0.000089219 0.000006287 0.000425255 4 6 0.000089219 -0.000006286 0.000425240 5 6 0.000123877 0.000025860 -0.000099021 6 6 0.000154653 -0.000010280 -0.000671827 7 1 0.000005131 -0.000003577 -0.000096114 8 1 0.000009964 -0.000002252 -0.000008941 9 1 0.000009964 0.000002252 -0.000008942 10 1 0.000005131 0.000003577 -0.000096111 11 6 0.000090019 -0.000060664 0.000791207 12 1 0.000015307 0.000044393 0.000093859 13 1 0.000015137 -0.000044121 0.000106328 14 6 0.000090019 0.000060665 0.000791211 15 1 0.000015305 -0.000044391 0.000093854 16 1 0.000015138 0.000044116 0.000106326 17 16 -0.000302188 0.000000006 0.000118718 18 8 -0.001457910 -0.000000005 -0.000232499 19 8 0.000753484 0.000000000 -0.000967685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457910 RMS 0.000338021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011916321 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87469 # 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 3.132091 0.697642 -0.055308 2 6 0 1.926724 1.410250 -0.145025 3 6 0 0.725903 0.710524 -0.222314 4 6 0 0.725903 -0.710524 -0.222314 5 6 0 1.926724 -1.410250 -0.145025 6 6 0 3.132091 -0.697642 -0.055308 7 1 0 4.072746 1.242214 0.019057 8 1 0 1.932848 2.498575 -0.143229 9 1 0 1.932848 -2.498575 -0.143230 10 1 0 4.072746 -1.242214 0.019057 11 6 0 -0.626730 -1.338940 -0.249642 12 1 0 -0.705784 -2.185441 0.461548 13 1 0 -0.849588 -1.792773 -1.236621 14 6 0 -0.626730 1.338940 -0.249642 15 1 0 -0.705784 2.185441 0.461548 16 1 0 -0.849588 1.792773 -1.236621 17 16 0 -1.731320 0.000000 0.152186 18 8 0 -1.984045 0.000000 1.575391 19 8 0 -2.855487 0.000000 -0.757519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391963 0.000000 4 C 2.792950 2.438366 1.421049 0.000000 5 C 2.429849 2.820500 2.438366 1.391963 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 1.089459 2.158835 3.397398 3.882371 3.415831 8 H 2.165473 1.088344 2.158725 3.429474 3.908830 9 H 3.414926 3.908830 3.429474 2.158725 1.088344 10 H 2.157175 3.415831 3.882371 3.397398 2.158835 11 C 4.279506 3.753547 2.455741 1.491733 2.556591 12 H 4.827898 4.497446 3.302122 2.166281 2.810508 13 H 4.842669 4.377082 3.126898 2.163852 3.007626 14 C 3.818084 2.556591 1.491733 2.455741 3.753547 15 H 4.148491 2.810508 2.166281 3.302122 4.497446 16 H 4.295181 3.007626 2.163852 3.126898 4.377082 17 S 4.917574 3.931721 2.585158 2.585158 3.931721 18 O 5.414862 4.499194 3.328724 3.328724 4.499194 19 O 6.068847 5.023296 3.690209 3.690209 5.023296 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.414926 2.486754 0.000000 9 H 2.165473 4.312656 4.997150 0.000000 10 H 1.089459 2.484428 4.312656 2.486754 0.000000 11 C 3.818084 5.368392 4.614031 2.812030 4.708145 12 H 4.148491 5.897370 5.410004 2.725103 4.890790 13 H 4.295182 5.917537 5.230022 3.071744 5.109718 14 C 4.279506 4.708145 2.812030 4.614031 5.368392 15 H 4.827898 4.890790 2.725103 5.410004 5.897370 16 H 4.842669 5.109718 3.071744 5.230021 5.917537 17 S 4.917574 5.937003 4.444803 4.444803 5.937003 18 O 5.414862 6.375734 4.953643 4.953643 6.375734 19 O 6.068847 7.081425 5.435842 5.435842 7.081425 11 12 13 14 15 11 C 0.000000 12 H 1.108424 0.000000 13 H 1.108945 1.748898 0.000000 14 C 2.677880 3.596290 3.291113 0.000000 15 H 3.596290 4.370882 4.327892 1.108424 0.000000 16 H 3.291113 4.327892 3.585547 1.108945 1.748898 17 S 1.781669 2.433841 2.433162 1.781669 2.433841 18 O 2.639282 2.765998 3.522561 2.639282 2.765999 19 O 2.649162 3.299015 2.732619 2.649162 3.299015 16 17 18 19 16 H 0.000000 17 S 2.433161 0.000000 18 O 3.522562 1.445469 0.000000 19 O 2.732619 1.446138 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148095 0.6869562 0.6107849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934808177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996838057661E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138075 0.000010176 -0.000639199 2 6 0.000113595 -0.000025286 -0.000095348 3 6 0.000084453 0.000006684 0.000403460 4 6 0.000084452 -0.000006684 0.000403471 5 6 0.000113594 0.000025286 -0.000095343 6 6 0.000138077 -0.000010175 -0.000639210 7 1 0.000003387 -0.000003550 -0.000091311 8 1 0.000009119 -0.000002206 -0.000008593 9 1 0.000009118 0.000002206 -0.000008591 10 1 0.000003387 0.000003550 -0.000091313 11 6 0.000084797 -0.000056923 0.000757416 12 1 0.000014661 0.000044088 0.000088800 13 1 0.000014468 -0.000041333 0.000103438 14 6 0.000084797 0.000056921 0.000757412 15 1 0.000014662 -0.000044089 0.000088804 16 1 0.000014466 0.000041336 0.000103439 17 16 -0.000280084 -0.000000005 0.000113327 18 8 -0.001382422 0.000000004 -0.000238866 19 8 0.000737398 0.000000001 -0.000911793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382422 RMS 0.000321887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012633888 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11899 # 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 3.134384 0.697659 -0.065320 2 6 0 1.928408 1.410153 -0.146538 3 6 0 0.726987 0.710456 -0.215997 4 6 0 0.726987 -0.710456 -0.215997 5 6 0 1.928408 -1.410153 -0.146539 6 6 0 3.134384 -0.697659 -0.065320 7 1 0 4.075550 1.242236 0.002202 8 1 0 1.934486 2.498485 -0.144853 9 1 0 1.934486 -2.498485 -0.144854 10 1 0 4.075550 -1.242236 0.002201 11 6 0 -0.625259 -1.339714 -0.237722 12 1 0 -0.703196 -2.180347 0.480676 13 1 0 -0.847581 -1.802280 -1.220860 14 6 0 -0.625259 1.339714 -0.237722 15 1 0 -0.703196 2.180347 0.480676 16 1 0 -0.847581 1.802280 -1.220860 17 16 0 -1.732698 0.000000 0.152774 18 8 0 -2.000411 0.000000 1.573276 19 8 0 -2.847308 0.000000 -0.768717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793036 2.438282 1.420911 0.000000 5 C 2.429783 2.820306 2.438282 1.392054 0.000000 6 C 1.395318 2.429783 2.793036 2.412142 1.403076 7 H 1.089457 2.158828 3.397539 3.882459 3.415774 8 H 2.165423 1.088350 2.158741 3.429346 3.908643 9 H 3.414882 3.908643 3.429346 2.158741 1.088350 10 H 2.157208 3.415774 3.882459 3.397539 2.158828 11 C 4.279664 3.753838 2.456061 1.491645 2.556265 12 H 4.827842 4.495601 3.299624 2.165955 2.812817 13 H 4.841593 4.379499 3.130951 2.163584 3.002341 14 C 3.817967 2.556265 1.491645 2.456061 3.753838 15 H 4.150120 2.812817 2.165955 3.299624 4.495601 16 H 4.290864 3.002341 2.163584 3.130951 4.379499 17 S 4.921665 3.934695 2.586657 2.586657 3.934695 18 O 5.434874 4.514634 3.338405 3.338405 4.514634 19 O 6.063179 5.018277 3.685896 3.685896 5.018277 6 7 8 9 10 6 C 0.000000 7 H 2.157208 0.000000 8 H 3.414882 2.486753 0.000000 9 H 2.165423 4.312630 4.996970 0.000000 10 H 1.089457 2.484473 4.312630 2.486753 0.000000 11 C 3.817967 5.368578 4.614400 2.811346 4.707936 12 H 4.150120 5.897409 5.407414 2.729445 4.893404 13 H 4.290864 5.916264 5.233953 3.063069 5.103602 14 C 4.279664 4.707936 2.811346 4.614400 5.368578 15 H 4.827842 4.893404 2.729445 5.407414 5.897409 16 H 4.841593 5.103602 3.063069 5.233953 5.916264 17 S 4.921665 5.941513 4.447387 4.447387 5.941513 18 O 5.434874 6.397557 4.967677 4.967677 6.397557 19 O 6.063179 7.075551 5.431131 5.431131 7.075551 11 12 13 14 15 11 C 0.000000 12 H 1.108528 0.000000 13 H 1.109033 1.749002 0.000000 14 C 2.679427 3.593466 3.299714 0.000000 15 H 3.593466 4.360694 4.333288 1.108528 0.000000 16 H 3.299714 4.333288 3.604560 1.109033 1.749002 17 S 1.781500 2.433373 2.432800 1.781500 2.433373 18 O 2.639241 2.762328 3.519151 2.639241 2.762328 19 O 2.648451 3.303348 2.729753 2.648451 3.303348 16 17 18 19 16 H 0.000000 17 S 2.432800 0.000000 18 O 3.519151 1.445509 0.000000 19 O 2.729753 1.446202 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158949 0.6860672 0.6099230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424007409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998474741212E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122548 0.000010001 -0.000607269 2 6 0.000103756 -0.000024732 -0.000091627 3 6 0.000079859 0.000007153 0.000382309 4 6 0.000079859 -0.000007152 0.000382296 5 6 0.000103757 0.000024732 -0.000091632 6 6 0.000122547 -0.000010002 -0.000607256 7 1 0.000001759 -0.000003524 -0.000086629 8 1 0.000008317 -0.000002163 -0.000008239 9 1 0.000008317 0.000002163 -0.000008241 10 1 0.000001758 0.000003524 -0.000086626 11 6 0.000079691 -0.000053249 0.000723903 12 1 0.000014019 0.000043731 0.000083775 13 1 0.000013809 -0.000038572 0.000100523 14 6 0.000079690 0.000053250 0.000723905 15 1 0.000014018 -0.000043729 0.000083771 16 1 0.000013810 0.000038568 0.000100522 17 16 -0.000259140 0.000000006 0.000107989 18 8 -0.001308575 -0.000000004 -0.000244123 19 8 0.000720203 -0.000000001 -0.000857351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308575 RMS 0.000306096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013415153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36330 # 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 3.136542 0.697676 -0.075317 2 6 0 1.930021 1.410060 -0.148066 3 6 0 0.728055 0.710389 -0.209705 4 6 0 0.728055 -0.710389 -0.209705 5 6 0 1.930021 -1.410060 -0.148067 6 6 0 3.136542 -0.697676 -0.075317 7 1 0 4.078168 1.242258 -0.014613 8 1 0 1.936052 2.498398 -0.146490 9 1 0 1.936052 -2.498398 -0.146491 10 1 0 4.078168 -1.242258 -0.014613 11 6 0 -0.623795 -1.340465 -0.225750 12 1 0 -0.700604 -2.175112 0.499870 13 1 0 -0.845613 -1.811795 -1.204928 14 6 0 -0.623795 1.340465 -0.225749 15 1 0 -0.700604 2.175112 0.499870 16 1 0 -0.845613 1.811795 -1.204928 17 16 0 -1.734018 0.000000 0.153361 18 8 0 -2.016710 0.000000 1.570999 19 8 0 -2.838930 0.000000 -0.779827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392142 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392142 0.000000 6 C 1.395352 2.429719 2.793120 2.412267 1.403024 7 H 1.089455 2.158820 3.397676 3.882544 3.415719 8 H 2.165373 1.088356 2.158756 3.429223 3.908463 9 H 3.414840 3.908463 3.429223 2.158756 1.088356 10 H 2.157241 3.415719 3.882544 3.397676 2.158820 11 C 4.279812 3.754118 2.456371 1.491560 2.555945 12 H 4.827779 4.493714 3.297072 2.165636 2.815194 13 H 4.840560 4.381945 3.135013 2.163329 2.997080 14 C 3.817846 2.555945 1.491560 2.456371 3.754118 15 H 4.151789 2.815194 2.165636 3.297072 4.493714 16 H 4.286588 2.997080 2.163329 3.135013 4.381945 17 S 4.925586 3.937551 2.588102 2.588102 3.937551 18 O 5.454642 4.529916 3.348029 3.348029 4.529916 19 O 6.057174 5.013011 3.681450 3.681450 5.013011 6 7 8 9 10 6 C 0.000000 7 H 2.157241 0.000000 8 H 3.414840 2.486753 0.000000 9 H 2.165373 4.312605 4.996796 0.000000 10 H 1.089455 2.484516 4.312605 2.486753 0.000000 11 C 3.817846 5.368752 4.614756 2.810678 4.707726 12 H 4.151789 5.897438 5.404761 2.733908 4.896077 13 H 4.286588 5.915040 5.237911 3.054402 5.097532 14 C 4.279812 4.707726 2.810678 4.614756 5.368752 15 H 4.827779 4.896078 2.733908 5.404761 5.897438 16 H 4.840560 5.097532 3.054402 5.237911 5.915040 17 S 4.925586 5.945832 4.449867 4.449867 5.945832 18 O 5.454642 6.419105 4.981575 4.981575 6.419105 19 O 6.057174 7.069300 5.426193 5.426193 7.069300 11 12 13 14 15 11 C 0.000000 12 H 1.108629 0.000000 13 H 1.109119 1.749103 0.000000 14 C 2.680931 3.590502 3.308283 0.000000 15 H 3.590503 4.350224 4.338524 1.108629 0.000000 16 H 3.308283 4.338524 3.623589 1.109119 1.749103 17 S 1.781338 2.432925 2.432450 1.781338 2.432925 18 O 2.639198 2.758725 3.515656 2.639198 2.758726 19 O 2.647767 3.307745 2.727018 2.647767 3.307744 16 17 18 19 16 H 0.000000 17 S 2.432449 0.000000 18 O 3.515656 1.445550 0.000000 19 O 2.727018 1.446261 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169221 0.6852159 0.6090975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934353942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003076330 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107938 0.000009923 -0.000576002 2 6 0.000094527 -0.000024200 -0.000087847 3 6 0.000075358 0.000007504 0.000361702 4 6 0.000075357 -0.000007505 0.000361715 5 6 0.000094526 0.000024200 -0.000087842 6 6 0.000107940 -0.000009922 -0.000576015 7 1 0.000000243 -0.000003498 -0.000082058 8 1 0.000007557 -0.000002121 -0.000007885 9 1 0.000007557 0.000002121 -0.000007883 10 1 0.000000244 0.000003498 -0.000082061 11 6 0.000074719 -0.000049719 0.000690682 12 1 0.000013377 0.000043313 0.000078778 13 1 0.000013180 -0.000035810 0.000097573 14 6 0.000074720 0.000049717 0.000690678 15 1 0.000013379 -0.000043314 0.000078782 16 1 0.000013178 0.000035815 0.000097575 17 16 -0.000239417 -0.000000006 0.000102734 18 8 -0.001236341 0.000000005 -0.000248267 19 8 0.000701957 0.000000000 -0.000804358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236341 RMS 0.000290640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014257914 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60760 # 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 3.138566 0.697693 -0.085300 2 6 0 1.931561 1.409970 -0.149607 3 6 0 0.729105 0.710325 -0.203437 4 6 0 0.729105 -0.710325 -0.203437 5 6 0 1.931561 -1.409970 -0.149608 6 6 0 3.138566 -0.697693 -0.085300 7 1 0 4.080601 1.242278 -0.031388 8 1 0 1.937546 2.498314 -0.148138 9 1 0 1.937546 -2.498314 -0.148139 10 1 0 4.080601 -1.242278 -0.031389 11 6 0 -0.622341 -1.341194 -0.213726 12 1 0 -0.698009 -2.169737 0.519123 13 1 0 -0.843681 -1.821312 -1.188827 14 6 0 -0.622341 1.341194 -0.213726 15 1 0 -0.698009 2.169737 0.519123 16 1 0 -0.843681 1.821312 -1.188826 17 16 0 -1.735278 0.000000 0.153946 18 8 0 -2.032937 0.000000 1.568561 19 8 0 -2.830356 0.000000 -0.790847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412388 1.392229 0.000000 4 C 2.793201 2.438123 1.420649 0.000000 5 C 2.429658 2.819939 2.438123 1.392229 0.000000 6 C 1.395385 2.429658 2.793201 2.412388 1.402974 7 H 1.089454 2.158812 3.397808 3.882626 3.415665 8 H 2.165326 1.088362 2.158771 3.429103 3.908289 9 H 3.414800 3.908289 3.429103 2.158771 1.088362 10 H 2.157272 3.415665 3.882626 3.397808 2.158812 11 C 4.279950 3.754387 2.456673 1.491478 2.555632 12 H 4.827710 4.491785 3.294465 2.165325 2.817638 13 H 4.839571 4.384419 3.139082 2.163087 2.991847 14 C 3.817723 2.555632 1.491478 2.456673 3.754387 15 H 4.153498 2.817638 2.165325 3.294465 4.491785 16 H 4.282357 2.991847 2.163087 3.139082 4.384419 17 S 4.929337 3.940287 2.589492 2.589492 3.940287 18 O 5.474164 4.545037 3.357591 3.357591 4.545037 19 O 6.050835 5.007500 3.676871 3.676871 5.007500 6 7 8 9 10 6 C 0.000000 7 H 2.157272 0.000000 8 H 3.414800 2.486753 0.000000 9 H 2.165326 4.312580 4.996628 0.000000 10 H 1.089454 2.484557 4.312580 2.486753 0.000000 11 C 3.817723 5.368914 4.615100 2.810027 4.707514 12 H 4.153498 5.897459 5.402045 2.738495 4.898812 13 H 4.282357 5.913865 5.241892 3.045749 5.091512 14 C 4.279950 4.707514 2.810027 4.615100 5.368914 15 H 4.827710 4.898812 2.738495 5.402045 5.897459 16 H 4.839571 5.091512 3.045749 5.241892 5.913865 17 S 4.929337 5.949962 4.452243 4.452243 5.949962 18 O 5.474164 6.440376 4.995335 4.995335 6.440376 19 O 6.050835 7.062674 5.421028 5.421028 7.062674 11 12 13 14 15 11 C 0.000000 12 H 1.108727 0.000000 13 H 1.109201 1.749203 0.000000 14 C 2.682388 3.587398 3.316814 0.000000 15 H 3.587398 4.339473 4.343591 1.108727 0.000000 16 H 3.316814 4.343591 3.642624 1.109201 1.749203 17 S 1.781183 2.432496 2.432110 1.781183 2.432496 18 O 2.639153 2.755197 3.512079 2.639153 2.755197 19 O 2.647112 3.312202 2.724416 2.647112 3.312202 16 17 18 19 16 H 0.000000 17 S 2.432110 0.000000 18 O 3.512079 1.445593 0.000000 19 O 2.724416 1.446316 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178926 0.6844022 0.6083084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465850452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150769636 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094313 0.000009780 -0.000545423 2 6 0.000085725 -0.000023689 -0.000084037 3 6 0.000071017 0.000007919 0.000341696 4 6 0.000071017 -0.000007919 0.000341692 5 6 0.000085726 0.000023689 -0.000084040 6 6 0.000094312 -0.000009780 -0.000545417 7 1 -0.000001167 -0.000003475 -0.000077592 8 1 0.000006841 -0.000002080 -0.000007528 9 1 0.000006841 0.000002080 -0.000007529 10 1 -0.000001168 0.000003475 -0.000077591 11 6 0.000069863 -0.000046274 0.000657748 12 1 0.000012740 0.000042839 0.000073821 13 1 0.000012583 -0.000033079 0.000094600 14 6 0.000069862 0.000046274 0.000657749 15 1 0.000012740 -0.000042840 0.000073819 16 1 0.000012584 0.000033077 0.000094600 17 16 -0.000220767 0.000000004 0.000097534 18 8 -0.001165722 -0.000000002 -0.000251302 19 8 0.000682659 -0.000000001 -0.000752800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165722 RMS 0.000275507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015174999 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85190 # 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 3.140456 0.697709 -0.095269 2 6 0 1.933028 1.409883 -0.151161 3 6 0 0.730138 0.710262 -0.197191 4 6 0 0.730138 -0.710262 -0.197191 5 6 0 1.933028 -1.409883 -0.151161 6 6 0 3.140456 -0.697709 -0.095269 7 1 0 4.082850 1.242298 -0.048124 8 1 0 1.938968 2.498234 -0.149797 9 1 0 1.938968 -2.498234 -0.149798 10 1 0 4.082850 -1.242298 -0.048125 11 6 0 -0.620895 -1.341898 -0.201654 12 1 0 -0.695412 -2.164220 0.538429 13 1 0 -0.841786 -1.830827 -1.172559 14 6 0 -0.620895 1.341898 -0.201654 15 1 0 -0.695412 2.164219 0.538429 16 1 0 -0.841786 1.830827 -1.172558 17 16 0 -1.736479 0.000000 0.154530 18 8 0 -2.049089 0.000000 1.565961 19 8 0 -2.821587 0.000000 -0.801774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392312 0.000000 4 C 2.793278 2.438048 1.420525 0.000000 5 C 2.429598 2.819766 2.438048 1.392312 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 1.089453 2.158804 3.397935 3.882704 3.415613 8 H 2.165280 1.088368 2.158786 3.428988 3.908121 9 H 3.414761 3.908121 3.428988 2.158786 1.088368 10 H 2.157303 3.415613 3.882704 3.397935 2.158804 11 C 4.280078 3.754647 2.456964 1.491400 2.555327 12 H 4.827638 4.489815 3.291804 2.165022 2.820152 13 H 4.838625 4.386918 3.143155 2.162857 2.986644 14 C 3.817598 2.555327 1.491400 2.456964 3.754647 15 H 4.155251 2.820152 2.165022 3.291804 4.489816 16 H 4.278172 2.986644 2.162857 3.143155 4.386918 17 S 4.932918 3.942905 2.590825 2.590825 3.942905 18 O 5.493438 4.559993 3.367088 3.367088 4.559993 19 O 6.044162 5.001743 3.672158 3.672158 5.001743 6 7 8 9 10 6 C 0.000000 7 H 2.157303 0.000000 8 H 3.414761 2.486754 0.000000 9 H 2.165280 4.312557 4.996467 0.000000 10 H 1.089453 2.484596 4.312557 2.486754 0.000000 11 C 3.817598 5.369064 4.615430 2.809394 4.707303 12 H 4.155251 5.897474 5.399267 2.743206 4.901609 13 H 4.278172 5.912739 5.245893 3.037114 5.085544 14 C 4.280078 4.707303 2.809394 4.615430 5.369064 15 H 4.827638 4.901609 2.743206 5.399267 5.897474 16 H 4.838625 5.085544 3.037114 5.245893 5.912739 17 S 4.932918 5.953903 4.454514 4.454514 5.953903 18 O 5.493438 6.461366 5.008952 5.008952 6.461366 19 O 6.044162 7.055674 5.415637 5.415637 7.055674 11 12 13 14 15 11 C 0.000000 12 H 1.108823 0.000000 13 H 1.109279 1.749301 0.000000 14 C 2.683796 3.584151 3.325302 0.000000 15 H 3.584151 4.328439 4.348483 1.108823 0.000000 16 H 3.325302 4.348483 3.661655 1.109279 1.749301 17 S 1.781035 2.432086 2.431783 1.781035 2.432086 18 O 2.639108 2.751747 3.508418 2.639108 2.751747 19 O 2.646485 3.316717 2.721952 2.646485 3.316717 16 17 18 19 16 H 0.000000 17 S 2.431783 0.000000 18 O 3.508418 1.445636 0.000000 19 O 2.721952 1.446367 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188080 0.6836258 0.6075554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018491585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290706522 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081589 0.000009657 -0.000515480 2 6 0.000077430 -0.000023199 -0.000080199 3 6 0.000066809 0.000008299 0.000322217 4 6 0.000066809 -0.000008299 0.000322222 5 6 0.000077429 0.000023199 -0.000080196 6 6 0.000081590 -0.000009657 -0.000515486 7 1 -0.000002475 -0.000003452 -0.000073225 8 1 0.000006166 -0.000002041 -0.000007170 9 1 0.000006166 0.000002041 -0.000007169 10 1 -0.000002475 0.000003452 -0.000073226 11 6 0.000065132 -0.000042957 0.000625111 12 1 0.000012105 0.000042307 0.000068898 13 1 0.000012017 -0.000030362 0.000091596 14 6 0.000065133 0.000042957 0.000625111 15 1 0.000012106 -0.000042308 0.000068900 16 1 0.000012016 0.000030363 0.000091596 17 16 -0.000203218 -0.000000004 0.000092408 18 8 -0.001096691 0.000000002 -0.000253253 19 8 0.000662363 0.000000001 -0.000702657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096691 RMS 0.000260690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016174173 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09621 # 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 3.142211 0.697725 -0.105224 2 6 0 1.934422 1.409800 -0.152727 3 6 0 0.731152 0.710202 -0.190966 4 6 0 0.731152 -0.710202 -0.190967 5 6 0 1.934422 -1.409800 -0.152727 6 6 0 3.142211 -0.697725 -0.105224 7 1 0 4.084915 1.242316 -0.064822 8 1 0 1.940316 2.498156 -0.151467 9 1 0 1.940316 -2.498156 -0.151467 10 1 0 4.084915 -1.242316 -0.064822 11 6 0 -0.619458 -1.342577 -0.189535 12 1 0 -0.692815 -2.158561 0.557782 13 1 0 -0.839926 -1.840335 -1.156126 14 6 0 -0.619458 1.342577 -0.189535 15 1 0 -0.692815 2.158561 0.557782 16 1 0 -0.839926 1.840335 -1.156125 17 16 0 -1.737621 0.000000 0.155111 18 8 0 -2.065164 0.000000 1.563199 19 8 0 -2.812623 0.000000 -0.812608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392393 0.000000 4 C 2.793352 2.437977 1.420405 0.000000 5 C 2.429541 2.819600 2.437977 1.392393 0.000000 6 C 1.395449 2.429541 2.793352 2.412616 1.402876 7 H 1.089451 2.158796 3.398057 3.882779 3.415563 8 H 2.165235 1.088373 2.158800 3.428878 3.907961 9 H 3.414725 3.907961 3.428878 2.158800 1.088373 10 H 2.157333 3.415563 3.882779 3.398057 2.158796 11 C 4.280198 3.754895 2.457245 1.491324 2.555030 12 H 4.827564 4.487805 3.289089 2.164728 2.822737 13 H 4.837722 4.389441 3.147230 2.162641 2.981473 14 C 3.817473 2.555030 1.491324 2.457245 3.754895 15 H 4.157048 2.822737 2.164728 3.289089 4.487805 16 H 4.274034 2.981473 2.162641 3.147230 4.389441 17 S 4.936330 3.945402 2.592102 2.592102 3.945402 18 O 5.512460 4.574782 3.376517 3.376517 4.574782 19 O 6.037157 4.995740 3.667311 3.667311 4.995740 6 7 8 9 10 6 C 0.000000 7 H 2.157333 0.000000 8 H 3.414725 2.486755 0.000000 9 H 2.165235 4.312534 4.996313 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 C 3.817473 5.369205 4.615747 2.808782 4.707094 12 H 4.157048 5.897483 5.396427 2.748043 4.904472 13 H 4.274034 5.911662 5.249913 3.028500 5.079629 14 C 4.280198 4.707094 2.808782 4.615747 5.369205 15 H 4.827563 4.904472 2.748043 5.396427 5.897483 16 H 4.837722 5.079629 3.028500 5.249913 5.911662 17 S 4.936330 5.957655 4.456680 4.456680 5.957655 18 O 5.512460 6.482074 5.022423 5.022423 6.482074 19 O 6.037157 7.048303 5.410021 5.410021 7.048303 11 12 13 14 15 11 C 0.000000 12 H 1.108915 0.000000 13 H 1.109354 1.749396 0.000000 14 C 2.685154 3.580758 3.333742 0.000000 15 H 3.580758 4.317122 4.353193 1.108915 0.000000 16 H 3.333742 4.353193 3.680670 1.109354 1.749396 17 S 1.780894 2.431696 2.431467 1.780894 2.431696 18 O 2.639063 2.748379 3.504677 2.639063 2.748379 19 O 2.645885 3.321286 2.719627 2.645885 3.321286 16 17 18 19 16 H 0.000000 17 S 2.431467 0.000000 18 O 3.504677 1.445681 0.000000 19 O 2.719627 1.446413 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196698 0.6828868 0.6068386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592264542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423034424 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069753 0.000009533 -0.000486175 2 6 0.000069608 -0.000022731 -0.000076327 3 6 0.000062744 0.000008669 0.000303267 4 6 0.000062744 -0.000008669 0.000303262 5 6 0.000069608 0.000022732 -0.000076330 6 6 0.000069752 -0.000009533 -0.000486170 7 1 -0.000003682 -0.000003430 -0.000068961 8 1 0.000005531 -0.000002004 -0.000006809 9 1 0.000005531 0.000002004 -0.000006810 10 1 -0.000003683 0.000003430 -0.000068959 11 6 0.000060520 -0.000039764 0.000592766 12 1 0.000011475 0.000041718 0.000064021 13 1 0.000011478 -0.000027671 0.000088563 14 6 0.000060520 0.000039764 0.000592767 15 1 0.000011474 -0.000041717 0.000064019 16 1 0.000011479 0.000027669 0.000088563 17 16 -0.000186732 0.000000004 0.000087358 18 8 -0.001029226 -0.000000002 -0.000254147 19 8 0.000641108 -0.000000001 -0.000653899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029226 RMS 0.000246176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017268559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34051 # 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 3.143833 0.697740 -0.115164 2 6 0 1.935742 1.409720 -0.154303 3 6 0 0.732147 0.710145 -0.184763 4 6 0 0.732147 -0.710145 -0.184763 5 6 0 1.935742 -1.409720 -0.154303 6 6 0 3.143833 -0.697740 -0.115164 7 1 0 4.086799 1.242334 -0.081481 8 1 0 1.941591 2.498082 -0.153145 9 1 0 1.941591 -2.498082 -0.153146 10 1 0 4.086799 -1.242334 -0.081481 11 6 0 -0.618031 -1.343230 -0.177371 12 1 0 -0.690219 -2.152760 0.577176 13 1 0 -0.838101 -1.849830 -1.139530 14 6 0 -0.618031 1.343230 -0.177371 15 1 0 -0.690219 2.152760 0.577176 16 1 0 -0.838101 1.849830 -1.139530 17 16 0 -1.738704 0.000000 0.155691 18 8 0 -2.081159 0.000000 1.560273 19 8 0 -2.803468 0.000000 -0.823345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392472 0.000000 4 C 2.793423 2.437909 1.420289 0.000000 5 C 2.429486 2.819441 2.437909 1.392472 0.000000 6 C 1.395480 2.429486 2.793423 2.412722 1.402829 7 H 1.089450 2.158787 3.398173 3.882851 3.415514 8 H 2.165193 1.088378 2.158814 3.428772 3.907807 9 H 3.414690 3.907807 3.428772 2.158814 1.088378 10 H 2.157361 3.415514 3.882851 3.398173 2.158787 11 C 4.280309 3.755133 2.457515 1.491251 2.554743 12 H 4.827488 4.485756 3.286320 2.164443 2.825393 13 H 4.836862 4.391987 3.151306 2.162438 2.976336 14 C 3.817348 2.554743 1.491251 2.457515 3.755133 15 H 4.158891 2.825393 2.164443 3.286320 4.485756 16 H 4.269945 2.976336 2.162438 3.151306 4.391987 17 S 4.939572 3.947780 2.593321 2.593321 3.947780 18 O 5.531227 4.589399 3.385875 3.385875 4.589399 19 O 6.029821 4.989493 3.662330 3.662330 4.989493 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414690 2.486756 0.000000 9 H 2.165193 4.312513 4.996165 0.000000 10 H 1.089450 2.484668 4.312513 2.486756 0.000000 11 C 3.817348 5.369334 4.616051 2.808191 4.706888 12 H 4.158891 5.897490 5.393527 2.753006 4.907403 13 H 4.269945 5.910633 5.253949 3.019913 5.073771 14 C 4.280309 4.706888 2.808191 4.616051 5.369334 15 H 4.827488 4.907403 2.753006 5.393527 5.897490 16 H 4.836862 5.073771 3.019913 5.253949 5.910633 17 S 4.939572 5.961218 4.458740 4.458740 5.961218 18 O 5.531227 6.502496 5.035746 5.035746 6.502496 19 O 6.029821 7.040563 5.404180 5.404180 7.040563 11 12 13 14 15 11 C 0.000000 12 H 1.109005 0.000000 13 H 1.109425 1.749489 0.000000 14 C 2.686459 3.577219 3.342127 0.000000 15 H 3.577219 4.305521 4.357715 1.109005 0.000000 16 H 3.342127 4.357715 3.699660 1.109425 1.749489 17 S 1.780760 2.431326 2.431163 1.780760 2.431326 18 O 2.639018 2.745100 3.500857 2.639018 2.745100 19 O 2.645314 3.325907 2.717446 2.645314 3.325907 16 17 18 19 16 H 0.000000 17 S 2.431163 0.000000 18 O 3.500857 1.445727 0.000000 19 O 2.717446 1.446456 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204793 0.6821850 0.6061578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187160507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547895495 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058783 0.000009389 -0.000457462 2 6 0.000062230 -0.000022287 -0.000072440 3 6 0.000058833 0.000009050 0.000284803 4 6 0.000058833 -0.000009051 0.000284811 5 6 0.000062229 0.000022287 -0.000072435 6 6 0.000058784 -0.000009389 -0.000457469 7 1 -0.000004795 -0.000003408 -0.000064791 8 1 0.000004936 -0.000001969 -0.000006451 9 1 0.000004935 0.000001969 -0.000006449 10 1 -0.000004795 0.000003409 -0.000064793 11 6 0.000056023 -0.000036692 0.000560714 12 1 0.000010848 0.000041068 0.000059183 13 1 0.000010967 -0.000025003 0.000085501 14 6 0.000056023 0.000036691 0.000560713 15 1 0.000010849 -0.000041070 0.000059186 16 1 0.000010965 0.000025006 0.000085503 17 16 -0.000171275 -0.000000004 0.000082382 18 8 -0.000963300 0.000000003 -0.000254011 19 8 0.000618928 0.000000001 -0.000606493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963300 RMS 0.000231955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018479675 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58482 # 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 3.145321 0.697755 -0.125089 2 6 0 1.936988 1.409645 -0.155890 3 6 0 0.733122 0.710090 -0.178579 4 6 0 0.733122 -0.710089 -0.178579 5 6 0 1.936988 -1.409645 -0.155890 6 6 0 3.145321 -0.697755 -0.125090 7 1 0 4.088500 1.242351 -0.098104 8 1 0 1.942793 2.498012 -0.154832 9 1 0 1.942793 -2.498012 -0.154832 10 1 0 4.088500 -1.242351 -0.098104 11 6 0 -0.616613 -1.343855 -0.165164 12 1 0 -0.687626 -2.146819 0.596603 13 1 0 -0.836309 -1.859307 -1.122774 14 6 0 -0.616613 1.343855 -0.165164 15 1 0 -0.687626 2.146818 0.596604 16 1 0 -0.836309 1.859307 -1.122774 17 16 0 -1.739728 0.000000 0.156268 18 8 0 -2.097071 0.000000 1.557185 19 8 0 -2.794121 0.000000 -0.833984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392547 0.000000 4 C 2.793491 2.437844 1.420179 0.000000 5 C 2.429434 2.819289 2.437844 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 1.089449 2.158779 3.398285 3.882919 3.415468 8 H 2.165152 1.088383 2.158827 3.428670 3.907661 9 H 3.414657 3.907661 3.428670 2.158827 1.088383 10 H 2.157388 3.415468 3.882919 3.398285 2.158779 11 C 4.280412 3.755360 2.457774 1.491182 2.554465 12 H 4.827414 4.483667 3.283497 2.164168 2.828121 13 H 4.836044 4.394552 3.155379 2.162249 2.971235 14 C 3.817224 2.554465 1.491182 2.457774 3.755360 15 H 4.160782 2.828121 2.164168 3.283497 4.483667 16 H 4.265906 2.971235 2.162249 3.155379 4.394552 17 S 4.942644 3.950036 2.594482 2.594482 3.950036 18 O 5.549738 4.603842 3.395158 3.395158 4.603842 19 O 6.022156 4.983001 3.657215 3.657215 4.983001 6 7 8 9 10 6 C 0.000000 7 H 2.157388 0.000000 8 H 3.414657 2.486757 0.000000 9 H 2.165152 4.312492 4.996024 0.000000 10 H 1.089449 2.484702 4.312492 2.486757 0.000000 11 C 3.817224 5.369455 4.616341 2.807622 4.706685 12 H 4.160782 5.897496 5.390566 2.758096 4.910403 13 H 4.265906 5.909651 5.257998 3.011356 5.067971 14 C 4.280412 4.706685 2.807622 4.616341 5.369455 15 H 4.827413 4.910403 2.758096 5.390566 5.897496 16 H 4.836044 5.067971 3.011356 5.257998 5.909651 17 S 4.942644 5.964594 4.460696 4.460696 5.964594 18 O 5.549738 6.522630 5.048917 5.048917 6.522630 19 O 6.022156 7.032455 5.398116 5.398116 7.032455 11 12 13 14 15 11 C 0.000000 12 H 1.109091 0.000000 13 H 1.109493 1.749580 0.000000 14 C 2.687710 3.573532 3.350452 0.000000 15 H 3.573532 4.293637 4.362041 1.109091 0.000000 16 H 3.350452 4.362041 3.718614 1.109493 1.749580 17 S 1.780632 2.430976 2.430872 1.780632 2.430976 18 O 2.638975 2.741912 3.496959 2.638975 2.741912 19 O 2.644770 3.330575 2.715409 2.644770 3.330575 16 17 18 19 16 H 0.000000 17 S 2.430872 0.000000 18 O 3.496959 1.445774 0.000000 19 O 2.715409 1.446494 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212380 0.6815202 0.6055128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803172694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665426348 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048617 0.000009299 -0.000429351 2 6 0.000055361 -0.000021866 -0.000068521 3 6 0.000055042 0.000009367 0.000266829 4 6 0.000055042 -0.000009365 0.000266816 5 6 0.000055362 0.000021866 -0.000068530 6 6 0.000048617 -0.000009299 -0.000429343 7 1 -0.000005815 -0.000003388 -0.000060716 8 1 0.000004380 -0.000001935 -0.000006088 9 1 0.000004380 0.000001935 -0.000006092 10 1 -0.000005815 0.000003388 -0.000060715 11 6 0.000051649 -0.000033765 0.000528944 12 1 0.000010226 0.000040362 0.000054398 13 1 0.000010477 -0.000022369 0.000082410 14 6 0.000051649 0.000033766 0.000528946 15 1 0.000010224 -0.000040359 0.000054393 16 1 0.000010479 0.000022363 0.000082407 17 16 -0.000156820 0.000000005 0.000077492 18 8 -0.000898889 -0.000000004 -0.000252835 19 8 0.000595835 -0.000000001 -0.000560445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898889 RMS 0.000218016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019806555 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82912 # 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 3.146677 0.697769 -0.135001 2 6 0 1.938160 1.409572 -0.157485 3 6 0 0.734078 0.710037 -0.172414 4 6 0 0.734078 -0.710037 -0.172414 5 6 0 1.938160 -1.409572 -0.157486 6 6 0 3.146677 -0.697769 -0.135001 7 1 0 4.090020 1.242367 -0.114690 8 1 0 1.943921 2.497945 -0.156526 9 1 0 1.943921 -2.497945 -0.156526 10 1 0 4.090020 -1.242367 -0.114690 11 6 0 -0.615205 -1.344452 -0.152916 12 1 0 -0.685036 -2.140735 0.616059 13 1 0 -0.834550 -1.868760 -1.105861 14 6 0 -0.615205 1.344452 -0.152916 15 1 0 -0.685036 2.140735 0.616059 16 1 0 -0.834550 1.868760 -1.105861 17 16 0 -1.740693 0.000000 0.156843 18 8 0 -2.112898 0.000000 1.553933 19 8 0 -2.784584 0.000000 -0.844523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412920 1.392619 0.000000 4 C 2.793555 2.437782 1.420074 0.000000 5 C 2.429384 2.819145 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793555 2.412920 1.402741 7 H 1.089448 2.158771 3.398391 3.882984 3.415423 8 H 2.165113 1.088388 2.158839 3.428574 3.907522 9 H 3.414626 3.907522 3.428574 2.158839 1.088388 10 H 2.157415 3.415423 3.882984 3.398391 2.158771 11 C 4.280507 3.755575 2.458021 1.491116 2.554199 12 H 4.827341 4.481541 3.280621 2.163902 2.830923 13 H 4.835267 4.397135 3.159448 2.162072 2.966174 14 C 3.817103 2.554199 1.491116 2.458021 3.755575 15 H 4.162723 2.830923 2.163902 3.280621 4.481541 16 H 4.261919 2.966174 2.162072 3.159448 4.397135 17 S 4.945547 3.952171 2.595583 2.595583 3.952171 18 O 5.567989 4.618107 3.404364 3.404364 4.618107 19 O 6.014163 4.976266 3.651967 3.651967 4.976266 6 7 8 9 10 6 C 0.000000 7 H 2.157415 0.000000 8 H 3.414626 2.486759 0.000000 9 H 2.165113 4.312473 4.995889 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 C 3.817103 5.369566 4.616617 2.807078 4.706488 12 H 4.162723 5.897503 5.387546 2.763313 4.913474 13 H 4.261919 5.908716 5.262057 3.002833 5.062231 14 C 4.280507 4.706488 2.807078 4.616617 5.369566 15 H 4.827341 4.913474 2.763313 5.387546 5.897503 16 H 4.835267 5.062231 3.002834 5.262057 5.908716 17 S 4.945547 5.967782 4.462545 4.462545 5.967782 18 O 5.567989 6.542474 5.061934 5.061934 6.542474 19 O 6.014163 7.023981 5.391829 5.391829 7.023981 11 12 13 14 15 11 C 0.000000 12 H 1.109174 0.000000 13 H 1.109556 1.749667 0.000000 14 C 2.688904 3.569696 3.358712 0.000000 15 H 3.569696 4.281471 4.366167 1.109174 0.000000 16 H 3.358712 4.366167 3.737520 1.109556 1.749667 17 S 1.780512 2.430646 2.430593 1.780512 2.430646 18 O 2.638933 2.738822 3.492985 2.638933 2.738822 19 O 2.644253 3.335289 2.713521 2.644253 3.335288 16 17 18 19 16 H 0.000000 17 S 2.430593 0.000000 18 O 3.492985 1.445821 0.000000 19 O 2.713521 1.446527 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219472 0.6808925 0.6049037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440281920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775757834 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039261 0.000009195 -0.000401782 2 6 0.000048930 -0.000021463 -0.000064609 3 6 0.000051399 0.000009679 0.000249284 4 6 0.000051399 -0.000009680 0.000249296 5 6 0.000048929 0.000021463 -0.000064597 6 6 0.000039261 -0.000009194 -0.000401787 7 1 -0.000006746 -0.000003369 -0.000056729 8 1 0.000003860 -0.000001903 -0.000005735 9 1 0.000003860 0.000001903 -0.000005729 10 1 -0.000006746 0.000003370 -0.000056728 11 6 0.000047388 -0.000030976 0.000497461 12 1 0.000009606 0.000039592 0.000049651 13 1 0.000010015 -0.000019755 0.000079283 14 6 0.000047388 0.000030974 0.000497459 15 1 0.000009608 -0.000039596 0.000049660 16 1 0.000010013 0.000019763 0.000079286 17 16 -0.000143325 -0.000000006 0.000072676 18 8 -0.000835960 0.000000003 -0.000250660 19 8 0.000571860 0.000000002 -0.000515698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835960 RMS 0.000204347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021279612 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07342 # 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 3.147899 0.697783 -0.144897 2 6 0 1.939256 1.409504 -0.159090 3 6 0 0.735013 0.709987 -0.166266 4 6 0 0.735013 -0.709987 -0.166266 5 6 0 1.939256 -1.409504 -0.159090 6 6 0 3.147899 -0.697783 -0.144897 7 1 0 4.091361 1.242381 -0.131241 8 1 0 1.944975 2.497881 -0.158227 9 1 0 1.944975 -2.497881 -0.158227 10 1 0 4.091361 -1.242381 -0.131241 11 6 0 -0.613808 -1.345019 -0.140630 12 1 0 -0.682452 -2.134512 0.635535 13 1 0 -0.832822 -1.878185 -1.088794 14 6 0 -0.613808 1.345019 -0.140629 15 1 0 -0.682452 2.134511 0.635536 16 1 0 -0.832822 1.878185 -1.088793 17 16 0 -1.741600 0.000000 0.157415 18 8 0 -2.128635 0.000000 1.550519 19 8 0 -2.774859 0.000000 -0.854960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413012 1.392687 0.000000 4 C 2.793616 2.437723 1.419974 0.000000 5 C 2.429337 2.819008 2.437723 1.392687 0.000000 6 C 1.395566 2.429337 2.793616 2.413012 1.402699 7 H 1.089447 2.158764 3.398491 3.883045 3.415381 8 H 2.165077 1.088392 2.158851 3.428482 3.907390 9 H 3.414597 3.907390 3.428482 2.158851 1.088392 10 H 2.157440 3.415381 3.883045 3.398491 2.158764 11 C 4.280595 3.755779 2.458256 1.491053 2.553945 12 H 4.827272 4.479379 3.277692 2.163646 2.833799 13 H 4.834531 4.399735 3.163510 2.161909 2.961153 14 C 3.816984 2.553945 1.491053 2.458256 3.755779 15 H 4.164715 2.833799 2.163646 3.277692 4.479378 16 H 4.257984 2.961153 2.161909 3.163510 4.399735 17 S 4.948282 3.954185 2.596625 2.596625 3.954185 18 O 5.585978 4.632192 3.413489 3.413489 4.632192 19 O 6.005843 4.969287 3.646585 3.646585 4.969287 6 7 8 9 10 6 C 0.000000 7 H 2.157440 0.000000 8 H 3.414597 2.486761 0.000000 9 H 2.165077 4.312455 4.995762 0.000000 10 H 1.089447 2.484763 4.312455 2.486761 0.000000 11 C 3.816984 5.369669 4.616878 2.806558 4.706297 12 H 4.164715 5.897511 5.384468 2.768658 4.916618 13 H 4.257984 5.907827 5.266124 2.994351 5.056553 14 C 4.280595 4.706297 2.806558 4.616878 5.369669 15 H 4.827272 4.916618 2.768658 5.384468 5.897511 16 H 4.834531 5.056553 2.994350 5.266125 5.907827 17 S 4.948282 5.970784 4.464289 4.464288 5.970784 18 O 5.585978 6.562025 5.074793 5.074792 6.562025 19 O 6.005843 7.015144 5.385320 5.385321 7.015144 11 12 13 14 15 11 C 0.000000 12 H 1.109253 0.000000 13 H 1.109616 1.749750 0.000000 14 C 2.690039 3.565709 3.366902 0.000000 15 H 3.565709 4.269023 4.370087 1.109253 0.000000 16 H 3.366902 4.370087 3.756370 1.109616 1.749750 17 S 1.780399 2.430336 2.430327 1.780399 2.430336 18 O 2.638894 2.735832 3.488936 2.638894 2.735832 19 O 2.643764 3.340042 2.711782 2.643764 3.340043 16 17 18 19 16 H 0.000000 17 S 2.430327 0.000000 18 O 3.488936 1.445868 0.000000 19 O 2.711782 1.446557 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226082 0.6803016 0.6043304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098476152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879014816 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030693 0.000009080 -0.000374762 2 6 0.000042916 -0.000021087 -0.000060654 3 6 0.000047910 0.000009997 0.000232178 4 6 0.000047910 -0.000009995 0.000232174 5 6 0.000042918 0.000021088 -0.000060669 6 6 0.000030693 -0.000009080 -0.000374766 7 1 -0.000007593 -0.000003350 -0.000052824 8 1 0.000003377 -0.000001873 -0.000005370 9 1 0.000003377 0.000001873 -0.000005378 10 1 -0.000007592 0.000003350 -0.000052827 11 6 0.000043237 -0.000028315 0.000466247 12 1 0.000008997 0.000038769 0.000044969 13 1 0.000009569 -0.000017191 0.000076133 14 6 0.000043236 0.000028318 0.000466247 15 1 0.000008995 -0.000038766 0.000044960 16 1 0.000009572 0.000017182 0.000076131 17 16 -0.000130778 0.000000006 0.000067939 18 8 -0.000774477 0.000000001 -0.000247498 19 8 0.000547039 -0.000000004 -0.000472230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774477 RMS 0.000190936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022926082 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31773 # 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 3.148989 0.697796 -0.154779 2 6 0 1.940277 1.409440 -0.160701 3 6 0 0.735927 0.709940 -0.160135 4 6 0 0.735927 -0.709940 -0.160135 5 6 0 1.940277 -1.409440 -0.160702 6 6 0 3.148989 -0.697796 -0.154780 7 1 0 4.092521 1.242395 -0.147757 8 1 0 1.945955 2.497821 -0.159933 9 1 0 1.945955 -2.497821 -0.159934 10 1 0 4.092521 -1.242395 -0.147758 11 6 0 -0.612421 -1.345557 -0.128307 12 1 0 -0.679875 -2.128148 0.655028 13 1 0 -0.831126 -1.887576 -1.071575 14 6 0 -0.612421 1.345557 -0.128307 15 1 0 -0.679875 2.128148 0.655028 16 1 0 -0.831126 1.887576 -1.071575 17 16 0 -1.742447 0.000000 0.157984 18 8 0 -2.144281 0.000000 1.546941 19 8 0 -2.764947 0.000000 -0.865293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392752 0.000000 4 C 2.793674 2.437669 1.419879 0.000000 5 C 2.429293 2.818880 2.437669 1.392752 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 1.089446 2.158756 3.398586 3.883103 3.415341 8 H 2.165042 1.088397 2.158863 3.428396 3.907265 9 H 3.414570 3.907265 3.428396 2.158863 1.088397 10 H 2.157463 3.415341 3.883103 3.398586 2.158756 11 C 4.280676 3.755971 2.458479 1.490994 2.553702 12 H 4.827209 4.477179 3.274710 2.163400 2.836750 13 H 4.833836 4.402349 3.167564 2.161759 2.956176 14 C 3.816870 2.553702 1.490994 2.458479 3.755971 15 H 4.166760 2.836750 2.163400 3.274710 4.477180 16 H 4.254103 2.956176 2.161759 3.167564 4.402349 17 S 4.950847 3.956076 2.597606 2.597606 3.956076 18 O 5.603702 4.646093 3.422532 3.422532 4.646093 19 O 5.997198 4.962066 3.641069 3.641069 4.962066 6 7 8 9 10 6 C 0.000000 7 H 2.157463 0.000000 8 H 3.414570 2.486763 0.000000 9 H 2.165042 4.312437 4.995643 0.000000 10 H 1.089446 2.484791 4.312437 2.486763 0.000000 11 C 3.816870 5.369763 4.617125 2.806065 4.706113 12 H 4.166760 5.897524 5.381332 2.774131 4.919836 13 H 4.254104 5.906984 5.270197 2.985911 5.050940 14 C 4.280676 4.706113 2.806065 4.617125 5.369763 15 H 4.827209 4.919836 2.774131 5.381332 5.897524 16 H 4.833836 5.050940 2.985911 5.270197 5.906984 17 S 4.950847 5.973599 4.465926 4.465926 5.973599 18 O 5.603702 6.581280 5.087490 5.087491 6.581281 19 O 5.997198 7.005946 5.378591 5.378591 7.005946 11 12 13 14 15 11 C 0.000000 12 H 1.109329 0.000000 13 H 1.109672 1.749831 0.000000 14 C 2.691113 3.561571 3.375016 0.000000 15 H 3.561571 4.256296 4.373794 1.109329 0.000000 16 H 3.375016 4.373793 3.775152 1.109672 1.749831 17 S 1.780294 2.430047 2.430075 1.780294 2.430047 18 O 2.638858 2.732949 3.484816 2.638858 2.732949 19 O 2.643301 3.344834 2.710196 2.643301 3.344834 16 17 18 19 16 H 0.000000 17 S 2.430075 0.000000 18 O 3.484816 1.445916 0.000000 19 O 2.710196 1.446582 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232223 0.6797476 0.6037927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777753182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975315989 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022838 0.000009037 -0.000348255 2 6 0.000037416 -0.000020735 -0.000056729 3 6 0.000044526 0.000010232 0.000215470 4 6 0.000044527 -0.000010235 0.000215464 5 6 0.000037414 0.000020734 -0.000056717 6 6 0.000022838 -0.000009035 -0.000348244 7 1 -0.000008355 -0.000003333 -0.000049006 8 1 0.000002931 -0.000001845 -0.000005022 9 1 0.000002931 0.000001845 -0.000005014 10 1 -0.000008356 0.000003334 -0.000049001 11 6 0.000039195 -0.000025814 0.000435300 12 1 0.000008389 0.000037881 0.000040320 13 1 0.000009149 -0.000014644 0.000072947 14 6 0.000039195 0.000025810 0.000435301 15 1 0.000008391 -0.000037883 0.000040330 16 1 0.000009146 0.000014654 0.000072948 17 16 -0.000119104 -0.000000004 0.000063316 18 8 -0.000714410 -0.000000003 -0.000243361 19 8 0.000521340 0.000000005 -0.000430045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714410 RMS 0.000177771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024776327 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56203 # 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 3.149946 0.697809 -0.164647 2 6 0 1.941222 1.409379 -0.162319 3 6 0 0.736821 0.709895 -0.154020 4 6 0 0.736821 -0.709895 -0.154020 5 6 0 1.941222 -1.409379 -0.162319 6 6 0 3.149946 -0.697809 -0.164647 7 1 0 4.093503 1.242408 -0.164240 8 1 0 1.946861 2.497765 -0.161645 9 1 0 1.946861 -2.497765 -0.161645 10 1 0 4.093503 -1.242408 -0.164240 11 6 0 -0.611044 -1.346063 -0.115949 12 1 0 -0.677306 -2.121645 0.674527 13 1 0 -0.829459 -1.896927 -1.054208 14 6 0 -0.611044 1.346063 -0.115949 15 1 0 -0.677306 2.121645 0.674528 16 1 0 -0.829459 1.896928 -1.054207 17 16 0 -1.743236 0.000000 0.158549 18 8 0 -2.159833 0.000000 1.543200 19 8 0 -2.754850 0.000000 -0.875520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413179 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818759 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 1.089445 2.158749 3.398675 3.883157 3.415303 8 H 2.165009 1.088400 2.158873 3.428314 3.907148 9 H 3.414545 3.907148 3.428314 2.158873 1.088400 10 H 2.157485 3.415303 3.883157 3.398675 2.158749 11 C 4.280751 3.756152 2.458689 1.490939 2.553473 12 H 4.827152 4.474946 3.271677 2.163165 2.839776 13 H 4.833180 4.404975 3.171607 2.161623 2.951244 14 C 3.816759 2.553473 1.490939 2.458689 3.756152 15 H 4.168859 2.839776 2.163165 3.271676 4.474946 16 H 4.250278 2.951244 2.161623 3.171608 4.404975 17 S 4.953243 3.957846 2.598525 2.598525 3.957845 18 O 5.621159 4.659807 3.431488 3.431488 4.659807 19 O 5.988229 4.954604 3.635420 3.635420 4.954604 6 7 8 9 10 6 C 0.000000 7 H 2.157485 0.000000 8 H 3.414545 2.486765 0.000000 9 H 2.165009 4.312421 4.995530 0.000000 10 H 1.089445 2.484816 4.312421 2.486765 0.000000 11 C 3.816759 5.369849 4.617356 2.805599 4.705937 12 H 4.168859 5.897543 5.378140 2.779731 4.923130 13 H 4.250278 5.906185 5.274272 2.977520 5.045393 14 C 4.280751 4.705937 2.805599 4.617356 5.369849 15 H 4.827152 4.923130 2.779731 5.378140 5.897543 16 H 4.833181 5.045393 2.977519 5.274272 5.906186 17 S 4.953243 5.976228 4.467457 4.467457 5.976228 18 O 5.621159 6.600238 5.100025 5.100025 6.600238 19 O 5.988229 6.996387 5.371641 5.371641 6.996388 11 12 13 14 15 11 C 0.000000 12 H 1.109402 0.000000 13 H 1.109723 1.749907 0.000000 14 C 2.692126 3.557280 3.383049 0.000000 15 H 3.557280 4.243290 4.377283 1.109402 0.000000 16 H 3.383049 4.377283 3.793856 1.109723 1.749907 17 S 1.780195 2.429777 2.429836 1.780195 2.429777 18 O 2.638827 2.730175 3.480626 2.638827 2.730175 19 O 2.642865 3.349659 2.708763 2.642865 3.349659 16 17 18 19 16 H 0.000000 17 S 2.429836 0.000000 18 O 3.480625 1.445963 0.000000 19 O 2.708763 1.446604 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237905 0.6792302 0.6032905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478077094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064773632 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015737 0.000008962 -0.000322212 2 6 0.000032295 -0.000020403 -0.000052778 3 6 0.000041308 0.000010492 0.000199129 4 6 0.000041307 -0.000010488 0.000199140 5 6 0.000032298 0.000020404 -0.000052783 6 6 0.000015737 -0.000008962 -0.000322227 7 1 -0.000009040 -0.000003318 -0.000045255 8 1 0.000002518 -0.000001819 -0.000004661 9 1 0.000002518 0.000001818 -0.000004669 10 1 -0.000009039 0.000003316 -0.000045261 11 6 0.000035244 -0.000023438 0.000404606 12 1 0.000007793 0.000036940 0.000035742 13 1 0.000008744 -0.000012155 0.000069732 14 6 0.000035244 0.000023441 0.000404606 15 1 0.000007792 -0.000036937 0.000035733 16 1 0.000008746 0.000012145 0.000069732 17 16 -0.000108354 0.000000003 0.000058798 18 8 -0.000655702 0.000000004 -0.000238328 19 8 0.000494855 -0.000000004 -0.000389043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655702 RMS 0.000164841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026884125 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80634 # 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 3.150770 0.697821 -0.174501 2 6 0 1.942092 1.409323 -0.163943 3 6 0 0.737693 0.709854 -0.147919 4 6 0 0.737693 -0.709853 -0.147919 5 6 0 1.942092 -1.409323 -0.163943 6 6 0 3.150770 -0.697821 -0.174501 7 1 0 4.094307 1.242420 -0.180691 8 1 0 1.947692 2.497712 -0.163360 9 1 0 1.947692 -2.497712 -0.163361 10 1 0 4.094307 -1.242420 -0.180691 11 6 0 -0.609679 -1.346537 -0.103559 12 1 0 -0.674748 -2.115004 0.694030 13 1 0 -0.827821 -1.906236 -1.036695 14 6 0 -0.609679 1.346537 -0.103559 15 1 0 -0.674748 2.115004 0.694030 16 1 0 -0.827821 1.906236 -1.036695 17 16 0 -1.743966 0.000000 0.159112 18 8 0 -2.175288 0.000000 1.539296 19 8 0 -2.744570 0.000000 -0.885639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818646 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 1.089444 2.158742 3.398758 3.883208 3.415267 8 H 2.164979 1.088404 2.158883 3.428238 3.907039 9 H 3.414521 3.907039 3.428238 2.158883 1.088404 10 H 2.157506 3.415267 3.883208 3.398758 2.158742 11 C 4.280819 3.756321 2.458886 1.490887 2.553257 12 H 4.827103 4.472678 3.268591 2.162941 2.842878 13 H 4.832564 4.407612 3.175638 2.161501 2.946359 14 C 3.816654 2.553257 1.490887 2.458886 3.756321 15 H 4.171013 2.842878 2.162941 3.268591 4.472678 16 H 4.246508 2.946359 2.161501 3.175638 4.407611 17 S 4.955471 3.959492 2.599383 2.599383 3.959492 18 O 5.638347 4.673332 3.440355 3.440355 4.673332 19 O 5.978938 4.946901 3.629638 3.629638 4.946901 6 7 8 9 10 6 C 0.000000 7 H 2.157506 0.000000 8 H 3.414521 2.486767 0.000000 9 H 2.164979 4.312406 4.995425 0.000000 10 H 1.089444 2.484841 4.312406 2.486767 0.000000 11 C 3.816654 5.369928 4.617573 2.805161 4.705770 12 H 4.171012 5.897569 5.374892 2.785458 4.926502 13 H 4.246508 5.905431 5.278347 2.969180 5.039914 14 C 4.280819 4.705770 2.805161 4.617573 5.369928 15 H 4.827103 4.926502 2.785458 5.374892 5.897569 16 H 4.832564 5.039914 2.969180 5.278347 5.905431 17 S 4.955471 5.978671 4.468881 4.468881 5.978671 18 O 5.638347 6.618896 5.112394 5.112394 6.618896 19 O 5.978938 6.986472 5.364473 5.364473 6.986472 11 12 13 14 15 11 C 0.000000 12 H 1.109471 0.000000 13 H 1.109770 1.749979 0.000000 14 C 2.693074 3.552837 3.390997 0.000000 15 H 3.552837 4.230009 4.380549 1.109470 0.000000 16 H 3.390997 4.380549 3.812471 1.109770 1.749979 17 S 1.780103 2.429529 2.429611 1.780103 2.429529 18 O 2.638800 2.727515 3.476367 2.638800 2.727515 19 O 2.642455 3.354514 2.707486 2.642455 3.354514 16 17 18 19 16 H 0.000000 17 S 2.429611 0.000000 18 O 3.476368 1.446011 0.000000 19 O 2.707486 1.446621 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243140 0.6787495 0.6028239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199446453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147493484 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009338 0.000008912 -0.000296655 2 6 0.000027611 -0.000020096 -0.000048851 3 6 0.000038219 0.000010705 0.000183153 4 6 0.000038220 -0.000010708 0.000183141 5 6 0.000027608 0.000020095 -0.000048849 6 6 0.000009338 -0.000008912 -0.000296635 7 1 -0.000009645 -0.000003302 -0.000041588 8 1 0.000002140 -0.000001794 -0.000004313 9 1 0.000002139 0.000001794 -0.000004305 10 1 -0.000009646 0.000003303 -0.000041580 11 6 0.000031411 -0.000021228 0.000374168 12 1 0.000007196 0.000035934 0.000031200 13 1 0.000008362 -0.000009682 0.000066480 14 6 0.000031410 0.000021225 0.000374168 15 1 0.000007196 -0.000035936 0.000031208 16 1 0.000008361 0.000009691 0.000066480 17 16 -0.000098508 -0.000000001 0.000054312 18 8 -0.000598333 -0.000000005 -0.000232324 19 8 0.000467584 0.000000004 -0.000349209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598333 RMS 0.000152136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029297131 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05064 # 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 3.151463 0.697832 -0.184340 2 6 0 1.942885 1.409270 -0.165571 3 6 0 0.738543 0.709815 -0.141831 4 6 0 0.738543 -0.709815 -0.141831 5 6 0 1.942885 -1.409270 -0.165571 6 6 0 3.151463 -0.697832 -0.184340 7 1 0 4.094932 1.242431 -0.197110 8 1 0 1.948449 2.497664 -0.165079 9 1 0 1.948449 -2.497664 -0.165079 10 1 0 4.094932 -1.242431 -0.197110 11 6 0 -0.608325 -1.346979 -0.091139 12 1 0 -0.672201 -2.108227 0.713528 13 1 0 -0.826211 -1.915494 -1.019041 14 6 0 -0.608325 1.346979 -0.091139 15 1 0 -0.672201 2.108227 0.713529 16 1 0 -0.826211 1.915495 -1.019040 17 16 0 -1.744637 0.000000 0.159671 18 8 0 -2.190644 0.000000 1.535229 19 8 0 -2.734107 0.000000 -0.895649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818541 2.437524 1.392926 0.000000 6 C 1.395663 2.429175 2.793825 2.413324 1.402554 7 H 1.089443 2.158735 3.398836 3.883255 3.415234 8 H 2.164950 1.088408 2.158893 3.428167 3.906938 9 H 3.414499 3.906938 3.428167 2.158893 1.088408 10 H 2.157526 3.415234 3.883255 3.398836 2.158735 11 C 4.280881 3.756477 2.459069 1.490839 2.553056 12 H 4.827063 4.470378 3.265455 2.162728 2.846055 13 H 4.831986 4.410256 3.179654 2.161392 2.941524 14 C 3.816554 2.553056 1.490839 2.459069 3.756477 15 H 4.173223 2.846055 2.162728 3.265455 4.470378 16 H 4.242796 2.941524 2.161392 3.179654 4.410257 17 S 4.957531 3.961016 2.600178 2.600178 3.961016 18 O 5.655263 4.686665 3.449131 3.449131 4.686665 19 O 5.969327 4.938959 3.623724 3.623724 4.938959 6 7 8 9 10 6 C 0.000000 7 H 2.157526 0.000000 8 H 3.414499 2.486770 0.000000 9 H 2.164950 4.312392 4.995327 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 C 3.816554 5.370000 4.617774 2.804752 4.705612 12 H 4.173223 5.897604 5.371591 2.791311 4.929951 13 H 4.242796 5.904719 5.282419 2.960897 5.034504 14 C 4.280881 4.705612 2.804752 4.617774 5.370000 15 H 4.827063 4.929951 2.791311 5.371590 5.897604 16 H 4.831986 5.034504 2.960896 5.282419 5.904720 17 S 4.957531 5.980928 4.470198 4.470198 5.980928 18 O 5.655262 6.637251 5.124594 5.124594 6.637251 19 O 5.969327 6.976200 5.357088 5.357088 6.976200 11 12 13 14 15 11 C 0.000000 12 H 1.109535 0.000000 13 H 1.109814 1.750046 0.000000 14 C 2.693958 3.548241 3.398854 0.000000 15 H 3.548241 4.216454 4.383588 1.109535 0.000000 16 H 3.398854 4.383589 3.830989 1.109814 1.750046 17 S 1.780018 2.429300 2.429400 1.780018 2.429300 18 O 2.638780 2.724974 3.472044 2.638780 2.724974 19 O 2.642071 3.359395 2.706365 2.642071 3.359395 16 17 18 19 16 H 0.000000 17 S 2.429400 0.000000 18 O 3.472044 1.446058 0.000000 19 O 2.706365 1.446634 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247938 0.6783053 0.6023927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941843418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223574538 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003667 0.000008801 -0.000271490 2 6 0.000023255 -0.000019811 -0.000044917 3 6 0.000035310 0.000010972 0.000167476 4 6 0.000035309 -0.000010970 0.000167485 5 6 0.000023258 0.000019811 -0.000044915 6 6 0.000003666 -0.000008802 -0.000271511 7 1 -0.000010177 -0.000003288 -0.000037977 8 1 0.000001795 -0.000001771 -0.000003952 9 1 0.000001795 0.000001771 -0.000003958 10 1 -0.000010176 0.000003287 -0.000037983 11 6 0.000027663 -0.000019150 0.000343961 12 1 0.000006609 0.000034872 0.000026727 13 1 0.000007993 -0.000007271 0.000063195 14 6 0.000027663 0.000019153 0.000343961 15 1 0.000006609 -0.000034870 0.000026719 16 1 0.000007995 0.000007262 0.000063196 17 16 -0.000089491 0.000000000 0.000049905 18 8 -0.000542256 0.000000005 -0.000225402 19 8 0.000439514 -0.000000003 -0.000310521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542256 RMS 0.000139642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032091209 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29495 # 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 3.152024 0.697842 -0.194165 2 6 0 1.943602 1.409222 -0.167203 3 6 0 0.739371 0.709779 -0.135755 4 6 0 0.739371 -0.709779 -0.135756 5 6 0 1.943602 -1.409222 -0.167204 6 6 0 3.152024 -0.697842 -0.194166 7 1 0 4.095380 1.242442 -0.213499 8 1 0 1.949131 2.497619 -0.166800 9 1 0 1.949131 -2.497619 -0.166801 10 1 0 4.095380 -1.242442 -0.213499 11 6 0 -0.606982 -1.347387 -0.078691 12 1 0 -0.669667 -2.101314 0.733016 13 1 0 -0.824628 -1.924699 -1.001249 14 6 0 -0.606982 1.347387 -0.078691 15 1 0 -0.669667 2.101314 0.733016 16 1 0 -0.824628 1.924699 -1.001249 17 16 0 -1.745250 0.000000 0.160226 18 8 0 -2.205898 0.000000 1.531000 19 8 0 -2.723465 0.000000 -0.905548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419558 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 1.089442 2.158729 3.398907 3.883298 3.415203 8 H 2.164924 1.088411 2.158901 3.428102 3.906845 9 H 3.414479 3.906845 3.428102 2.158901 1.088411 10 H 2.157544 3.415203 3.883298 3.398907 2.158729 11 C 4.280937 3.756622 2.459239 1.490795 2.552868 12 H 4.827034 4.468046 3.262268 2.162527 2.849309 13 H 4.831445 4.412908 3.183653 2.161297 2.936740 14 C 3.816460 2.552868 1.490795 2.459239 3.756622 15 H 4.175490 2.849309 2.162527 3.262269 4.468046 16 H 4.239141 2.936741 2.161297 3.183653 4.412908 17 S 4.959422 3.962416 2.600910 2.600910 3.962416 18 O 5.671904 4.699803 3.457813 3.457813 4.699803 19 O 5.959397 4.930778 3.617679 3.617679 4.930778 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164924 4.312379 4.995237 0.000000 10 H 1.089442 2.484883 4.312379 2.486772 0.000000 11 C 3.816460 5.370065 4.617959 2.804374 4.705465 12 H 4.175490 5.897649 5.368236 2.797290 4.933480 13 H 4.239141 5.904050 5.286486 2.952674 5.029166 14 C 4.280937 4.705465 2.804374 4.617959 5.370065 15 H 4.827034 4.933480 2.797290 5.368236 5.897650 16 H 4.831445 5.029166 2.952674 5.286486 5.904050 17 S 4.959422 5.983000 4.471409 4.471409 5.983000 18 O 5.671904 6.655302 5.136622 5.136622 6.655302 19 O 5.959397 6.965575 5.349486 5.349486 6.965575 11 12 13 14 15 11 C 0.000000 12 H 1.109596 0.000000 13 H 1.109852 1.750109 0.000000 14 C 2.694774 3.543492 3.406615 0.000000 15 H 3.543492 4.202628 4.386396 1.109596 0.000000 16 H 3.406615 4.386396 3.849397 1.109852 1.750109 17 S 1.779940 2.429092 2.429204 1.779940 2.429092 18 O 2.638766 2.722554 3.467659 2.638766 2.722554 19 O 2.641712 3.364298 2.705403 2.641712 3.364298 16 17 18 19 16 H 0.000000 17 S 2.429204 0.000000 18 O 3.467659 1.446104 0.000000 19 O 2.705403 1.446644 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252309 0.6778976 0.6019968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705238681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293108912 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001345 0.000008723 -0.000246773 2 6 0.000019333 -0.000019548 -0.000041003 3 6 0.000032524 0.000011190 0.000152126 4 6 0.000032525 -0.000011193 0.000152120 5 6 0.000019331 0.000019548 -0.000041005 6 6 -0.000001344 -0.000008723 -0.000246752 7 1 -0.000010635 -0.000003274 -0.000034435 8 1 0.000001482 -0.000001751 -0.000003603 9 1 0.000001482 0.000001751 -0.000003597 10 1 -0.000010637 0.000003275 -0.000034430 11 6 0.000024011 -0.000017233 0.000313971 12 1 0.000006027 0.000033749 0.000022294 13 1 0.000007643 -0.000004883 0.000059876 14 6 0.000024011 0.000017230 0.000313970 15 1 0.000006027 -0.000033750 0.000022301 16 1 0.000007641 0.000004891 0.000059875 17 16 -0.000081350 0.000000003 0.000045638 18 8 -0.000487401 -0.000000006 -0.000217643 19 8 0.000410677 0.000000001 -0.000272928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487401 RMS 0.000127353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035371977 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53925 # 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 3.152453 0.697852 -0.203976 2 6 0 1.944242 1.409178 -0.168838 3 6 0 0.740177 0.709746 -0.129691 4 6 0 0.740177 -0.709746 -0.129691 5 6 0 1.944242 -1.409178 -0.168838 6 6 0 3.152453 -0.697852 -0.203976 7 1 0 4.095652 1.242451 -0.229859 8 1 0 1.949739 2.497578 -0.168523 9 1 0 1.949739 -2.497577 -0.168523 10 1 0 4.095652 -1.242451 -0.229859 11 6 0 -0.605652 -1.347761 -0.066217 12 1 0 -0.667148 -2.094268 0.752487 13 1 0 -0.823071 -1.933844 -0.983324 14 6 0 -0.605652 1.347761 -0.066217 15 1 0 -0.667148 2.094267 0.752488 16 1 0 -0.823071 1.933844 -0.983323 17 16 0 -1.745804 0.000000 0.160777 18 8 0 -2.221046 0.000000 1.526608 19 8 0 -2.712643 0.000000 -0.915334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818356 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 1.089441 2.158723 3.398973 3.883338 3.415175 8 H 2.164900 1.088414 2.158909 3.428042 3.906759 9 H 3.414461 3.906759 3.428042 2.158909 1.088414 10 H 2.157561 3.415175 3.883338 3.398973 2.158723 11 C 4.280988 3.756754 2.459394 1.490754 2.552697 12 H 4.827018 4.465683 3.259033 2.162337 2.852638 13 H 4.830941 4.415564 3.187633 2.161215 2.932010 14 C 3.816374 2.552697 1.490754 2.459394 3.756754 15 H 4.177816 2.852638 2.162337 3.259033 4.465683 16 H 4.235546 2.932010 2.161215 3.187633 4.415564 17 S 4.961145 3.963694 2.601579 2.601579 3.963694 18 O 5.688270 4.712743 3.466398 3.466398 4.712743 19 O 5.949149 4.922359 3.611502 3.611502 4.922359 6 7 8 9 10 6 C 0.000000 7 H 2.157561 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164900 4.312368 4.995155 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 C 3.816374 5.370124 4.618129 2.804026 4.705329 12 H 4.177816 5.897708 5.364830 2.803393 4.937090 13 H 4.235546 5.903422 5.290545 2.944516 5.023900 14 C 4.280988 4.705329 2.804026 4.618129 5.370124 15 H 4.827018 4.937090 2.803394 5.364830 5.897707 16 H 4.830941 5.023900 2.944515 5.290546 5.903422 17 S 4.961145 5.984888 4.472513 4.472512 5.984888 18 O 5.688270 6.673045 5.148477 5.148477 6.673045 19 O 5.949149 6.954599 5.341669 5.341669 6.954599 11 12 13 14 15 11 C 0.000000 12 H 1.109653 0.000000 13 H 1.109887 1.750167 0.000000 14 C 2.695522 3.538590 3.414277 0.000000 15 H 3.538590 4.188535 4.388967 1.109653 0.000000 16 H 3.414277 4.388967 3.867688 1.109887 1.750167 17 S 1.779869 2.428904 2.429023 1.779869 2.428904 18 O 2.638760 2.720261 3.463213 2.638760 2.720261 19 O 2.641377 3.369219 2.704599 2.641378 3.369219 16 17 18 19 16 H 0.000000 17 S 2.429023 0.000000 18 O 3.463213 1.446150 0.000000 19 O 2.704600 1.446649 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256263 0.6775262 0.6016363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489654784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356181713 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005692 0.000008639 -0.000222383 2 6 0.000015781 -0.000019307 -0.000037093 3 6 0.000029883 0.000011405 0.000137032 4 6 0.000029883 -0.000011404 0.000137037 5 6 0.000015783 0.000019307 -0.000037094 6 6 -0.000005692 -0.000008639 -0.000222404 7 1 -0.000011025 -0.000003261 -0.000030944 8 1 0.000001202 -0.000001732 -0.000003253 9 1 0.000001202 0.000001731 -0.000003258 10 1 -0.000011024 0.000003261 -0.000030949 11 6 0.000020456 -0.000015470 0.000284179 12 1 0.000005455 0.000032569 0.000017930 13 1 0.000007303 -0.000002557 0.000056519 14 6 0.000020456 0.000015472 0.000284180 15 1 0.000005455 -0.000032567 0.000017923 16 1 0.000007304 0.000002548 0.000056519 17 16 -0.000073943 -0.000000005 0.000041452 18 8 -0.000433777 0.000000008 -0.000208905 19 8 0.000380992 0.000000000 -0.000236487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433777 RMS 0.000115255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039259717 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78356 # 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 3.152750 0.697860 -0.213773 2 6 0 1.944805 1.409138 -0.170474 3 6 0 0.740961 0.709716 -0.123636 4 6 0 0.740961 -0.709716 -0.123636 5 6 0 1.944805 -1.409138 -0.170475 6 6 0 3.152750 -0.697860 -0.213774 7 1 0 4.095746 1.242459 -0.246190 8 1 0 1.950272 2.497540 -0.170246 9 1 0 1.950272 -2.497540 -0.170247 10 1 0 4.095746 -1.242459 -0.246191 11 6 0 -0.604333 -1.348101 -0.053720 12 1 0 -0.664646 -2.087089 0.771935 13 1 0 -0.821540 -1.942926 -0.965268 14 6 0 -0.604333 1.348101 -0.053720 15 1 0 -0.664646 2.087089 0.771935 16 1 0 -0.821540 1.942925 -0.965268 17 16 0 -1.746299 0.000000 0.161324 18 8 0 -2.236088 0.000000 1.522054 19 8 0 -2.701645 0.000000 -0.925006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393063 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393063 0.000000 6 C 1.395720 2.429083 2.793944 2.413502 1.402469 7 H 1.089441 2.158718 3.399032 3.883374 3.415150 8 H 2.164878 1.088416 2.158916 3.427987 3.906682 9 H 3.414445 3.906682 3.427987 2.158916 1.088416 10 H 2.157576 3.415150 3.883374 3.399032 2.158718 11 C 4.281033 3.756874 2.459535 1.490717 2.552540 12 H 4.827015 4.463292 3.255748 2.162160 2.856044 13 H 4.830473 4.418222 3.191592 2.161147 2.927335 14 C 3.816294 2.552540 1.490717 2.459535 3.756874 15 H 4.180202 2.856044 2.162160 3.255748 4.463292 16 H 4.232010 2.927335 2.161147 3.191592 4.418222 17 S 4.962700 3.964847 2.602184 2.602184 3.964847 18 O 5.704356 4.725483 3.474884 3.474884 4.725484 19 O 5.938586 4.913704 3.605195 3.605195 4.913704 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.414445 2.486776 0.000000 9 H 2.164878 4.312357 4.995080 0.000000 10 H 1.089441 2.484919 4.312357 2.486776 0.000000 11 C 3.816294 5.370176 4.618283 2.803711 4.705204 12 H 4.180202 5.897779 5.361373 2.809621 4.940780 13 H 4.232010 5.902834 5.294595 2.936425 5.018708 14 C 4.281033 4.705204 2.803711 4.618283 5.370176 15 H 4.827015 4.940780 2.809621 5.361374 5.897780 16 H 4.830473 5.018708 2.936426 5.294594 5.902834 17 S 4.962700 5.986591 4.473509 4.473509 5.986591 18 O 5.704357 6.690480 5.160155 5.160155 6.690480 19 O 5.938586 6.943272 5.333639 5.333639 6.943272 11 12 13 14 15 11 C 0.000000 12 H 1.109706 0.000000 13 H 1.109917 1.750221 0.000000 14 C 2.696201 3.533535 3.421835 0.000000 15 H 3.533536 4.174178 4.391299 1.109706 0.000000 16 H 3.421834 4.391299 3.885851 1.109917 1.750221 17 S 1.779805 2.428737 2.428857 1.779805 2.428737 18 O 2.638762 2.718097 3.458710 2.638762 2.718097 19 O 2.641067 3.374155 2.703956 2.641067 3.374154 16 17 18 19 16 H 0.000000 17 S 2.428857 0.000000 18 O 3.458710 1.446195 0.000000 19 O 2.703956 1.446651 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259807 0.6771912 0.6013110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295060825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412870857 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009396 0.000008564 -0.000198383 2 6 0.000012614 -0.000019092 -0.000033195 3 6 0.000027374 0.000011606 0.000122184 4 6 0.000027375 -0.000011608 0.000122182 5 6 0.000012613 0.000019092 -0.000033195 6 6 -0.000009396 -0.000008565 -0.000198364 7 1 -0.000011342 -0.000003251 -0.000027516 8 1 0.000000954 -0.000001714 -0.000002906 9 1 0.000000953 0.000001715 -0.000002902 10 1 -0.000011344 0.000003251 -0.000027512 11 6 0.000016992 -0.000013867 0.000254579 12 1 0.000004888 0.000031329 0.000013607 13 1 0.000006980 -0.000000259 0.000053125 14 6 0.000016992 0.000013865 0.000254576 15 1 0.000004889 -0.000031330 0.000013615 16 1 0.000006978 0.000000267 0.000053125 17 16 -0.000067306 0.000000007 0.000037335 18 8 -0.000381324 -0.000000009 -0.000199250 19 8 0.000350508 -0.000000002 -0.000201105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381324 RMS 0.000103344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043969527 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02786 # 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 3.152916 0.697868 -0.223557 2 6 0 1.945292 1.409102 -0.172112 3 6 0 0.741722 0.709689 -0.117590 4 6 0 0.741722 -0.709689 -0.117590 5 6 0 1.945292 -1.409102 -0.172112 6 6 0 3.152916 -0.697868 -0.223557 7 1 0 4.095665 1.242467 -0.262495 8 1 0 1.950730 2.497507 -0.171970 9 1 0 1.950730 -2.497507 -0.171970 10 1 0 4.095665 -1.242467 -0.262495 11 6 0 -0.603026 -1.348405 -0.041201 12 1 0 -0.662161 -2.079781 0.791353 13 1 0 -0.820033 -1.951938 -0.947086 14 6 0 -0.603026 1.348405 -0.041201 15 1 0 -0.662161 2.079781 0.791354 16 1 0 -0.820033 1.951938 -0.947085 17 16 0 -1.746736 0.000000 0.161867 18 8 0 -2.251020 0.000000 1.517339 19 8 0 -2.690472 0.000000 -0.934562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429058 2.818204 2.437382 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 1.089440 2.158713 3.399085 3.883406 3.415127 8 H 2.164858 1.088419 2.158923 3.427939 3.906612 9 H 3.414430 3.906612 3.427939 2.158923 1.088419 10 H 2.157589 3.415127 3.883406 3.399085 2.158713 11 C 4.281073 3.756981 2.459662 1.490685 2.552400 12 H 4.827027 4.460872 3.252416 2.161994 2.859526 13 H 4.830040 4.420881 3.195529 2.161093 2.922717 14 C 3.816222 2.552400 1.490685 2.459662 3.756981 15 H 4.182647 2.859526 2.161994 3.252416 4.460872 16 H 4.228535 2.922717 2.161093 3.195529 4.420882 17 S 4.964087 3.965877 2.602725 2.602725 3.965877 18 O 5.720163 4.738022 3.483268 3.483268 4.738021 19 O 5.927709 4.904815 3.598758 3.598759 4.904815 6 7 8 9 10 6 C 0.000000 7 H 2.157589 0.000000 8 H 3.414430 2.486778 0.000000 9 H 2.164858 4.312348 4.995014 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 C 3.816222 5.370222 4.618420 2.803427 4.705092 12 H 4.182647 5.897867 5.357869 2.815970 4.944553 13 H 4.228535 5.902285 5.298631 2.928408 5.013591 14 C 4.281073 4.705092 2.803427 4.618420 5.370222 15 H 4.827027 4.944553 2.815970 5.357869 5.897867 16 H 4.830040 5.013591 2.928408 5.298631 5.902285 17 S 4.964087 5.988109 4.474398 4.474398 5.988109 18 O 5.720163 6.707603 5.171654 5.171654 6.707603 19 O 5.927709 6.931599 5.325396 5.325396 6.931599 11 12 13 14 15 11 C 0.000000 12 H 1.109755 0.000000 13 H 1.109942 1.750269 0.000000 14 C 2.696810 3.528329 3.429283 0.000000 15 H 3.528329 4.159562 4.393388 1.109755 0.000000 16 H 3.429283 4.393388 3.903876 1.109942 1.750269 17 S 1.779748 2.428589 2.428707 1.779748 2.428589 18 O 2.638774 2.716066 3.454154 2.638774 2.716066 19 O 2.640781 3.379100 2.703473 2.640781 3.379100 16 17 18 19 16 H 0.000000 17 S 2.428707 0.000000 18 O 3.454154 1.446239 0.000000 19 O 2.703473 1.446649 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262949 0.6768924 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121441039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463246989 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012474 0.000008493 -0.000174660 2 6 0.000009827 -0.000018896 -0.000029314 3 6 0.000024999 0.000011783 0.000107557 4 6 0.000024997 -0.000011781 0.000107556 5 6 0.000009829 0.000018896 -0.000029317 6 6 -0.000012473 -0.000008491 -0.000174675 7 1 -0.000011596 -0.000003241 -0.000024127 8 1 0.000000734 -0.000001699 -0.000002557 9 1 0.000000735 0.000001699 -0.000002560 10 1 -0.000011595 0.000003241 -0.000024130 11 6 0.000013613 -0.000012415 0.000225141 12 1 0.000004333 0.000030030 0.000009352 13 1 0.000006664 0.000001976 0.000049693 14 6 0.000013614 0.000012417 0.000225146 15 1 0.000004331 -0.000030029 0.000009345 16 1 0.000006666 -0.000001983 0.000049693 17 16 -0.000061445 -0.000000011 0.000033302 18 8 -0.000329990 0.000000010 -0.000188698 19 8 0.000319233 0.000000004 -0.000166748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329990 RMS 0.000091618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049794069 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27217 # 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 3.152950 0.697875 -0.233327 2 6 0 1.945701 1.409070 -0.173750 3 6 0 0.742461 0.709666 -0.111551 4 6 0 0.742461 -0.709666 -0.111551 5 6 0 1.945701 -1.409070 -0.173750 6 6 0 3.152950 -0.697875 -0.233327 7 1 0 4.095408 1.242474 -0.278774 8 1 0 1.951113 2.497477 -0.173692 9 1 0 1.951113 -2.497477 -0.173693 10 1 0 4.095408 -1.242473 -0.278774 11 6 0 -0.601732 -1.348673 -0.028663 12 1 0 -0.659697 -2.072345 0.810737 13 1 0 -0.818549 -1.960877 -0.928782 14 6 0 -0.601732 1.348673 -0.028663 15 1 0 -0.659697 2.072345 0.810738 16 1 0 -0.818549 1.960877 -0.928782 17 16 0 -1.747114 0.000000 0.162405 18 8 0 -2.265840 0.000000 1.512462 19 8 0 -2.679126 0.000000 -0.944000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 1.089440 2.158709 3.399132 3.883435 3.415106 8 H 2.164841 1.088421 2.158929 3.427896 3.906551 9 H 3.414417 3.906551 3.427896 2.158929 1.088421 10 H 2.157601 3.415106 3.883435 3.399132 2.158709 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 H 4.827055 4.458426 3.249038 2.161841 2.863084 13 H 4.829641 4.423539 3.199441 2.161053 2.918158 14 C 3.816158 2.552276 1.490656 2.459773 3.757075 15 H 4.185154 2.863083 2.161841 3.249038 4.458426 16 H 4.225120 2.918158 2.161053 3.199441 4.423539 17 S 4.965306 3.966782 2.603202 2.603202 3.966782 18 O 5.735686 4.750354 3.491549 3.491549 4.750354 19 O 5.916519 4.895691 3.592193 3.592193 4.895691 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414417 2.486780 0.000000 9 H 2.164841 4.312340 4.994955 0.000000 10 H 1.089440 2.484947 4.312340 2.486780 0.000000 11 C 3.816158 5.370262 4.618542 2.803177 4.704992 12 H 4.185154 5.897972 5.354317 2.822440 4.948408 13 H 4.225120 5.901774 5.302652 2.920467 5.008551 14 C 4.281108 4.704992 2.803177 4.618542 5.370262 15 H 4.827056 4.948408 2.822440 5.354317 5.897972 16 H 4.829641 5.008551 2.920468 5.302652 5.901774 17 S 4.965306 5.989444 4.475180 4.475180 5.989444 18 O 5.735686 6.724413 5.182972 5.182973 6.724413 19 O 5.916519 6.919579 5.316943 5.316943 6.919579 11 12 13 14 15 11 C 0.000000 12 H 1.109799 0.000000 13 H 1.109963 1.750311 0.000000 14 C 2.697347 3.522970 3.436619 0.000000 15 H 3.522970 4.144690 4.395230 1.109799 0.000000 16 H 3.436619 4.395230 3.921755 1.109963 1.750311 17 S 1.779699 2.428461 2.428572 1.779699 2.428461 18 O 2.638796 2.714172 3.449546 2.638796 2.714171 19 O 2.640517 3.384053 2.703150 2.640517 3.384053 16 17 18 19 16 H 0.000000 17 S 2.428572 0.000000 18 O 3.449546 1.446282 0.000000 19 O 2.703150 1.446644 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968813284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507373414 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014924 0.000008415 -0.000151256 2 6 0.000007399 -0.000018725 -0.000025458 3 6 0.000022761 0.000011960 0.000093133 4 6 0.000022763 -0.000011963 0.000093135 5 6 0.000007396 0.000018725 -0.000025450 6 6 -0.000014923 -0.000008416 -0.000151242 7 1 -0.000011783 -0.000003232 -0.000020782 8 1 0.000000546 -0.000001686 -0.000002226 9 1 0.000000544 0.000001686 -0.000002224 10 1 -0.000011785 0.000003233 -0.000020781 11 6 0.000010329 -0.000011146 0.000195853 12 1 0.000003786 0.000028672 0.000005140 13 1 0.000006357 0.000004178 0.000046221 14 6 0.000010328 0.000011146 0.000195851 15 1 0.000003787 -0.000028674 0.000005147 16 1 0.000006356 -0.000004171 0.000046222 17 16 -0.000056265 0.000000014 0.000029257 18 8 -0.000279787 -0.000000011 -0.000177111 19 8 0.000287113 -0.000000004 -0.000133428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287113 RMS 0.000080076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057186540 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51648 # 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 3.152853 0.697881 -0.243083 2 6 0 1.946033 1.409043 -0.175387 3 6 0 0.743176 0.709646 -0.105518 4 6 0 0.743176 -0.709645 -0.105518 5 6 0 1.946033 -1.409043 -0.175387 6 6 0 3.152853 -0.697881 -0.243083 7 1 0 4.094975 1.242479 -0.295028 8 1 0 1.951422 2.497452 -0.175413 9 1 0 1.951422 -2.497452 -0.175413 10 1 0 4.094975 -1.242479 -0.295028 11 6 0 -0.600450 -1.348906 -0.016109 12 1 0 -0.657254 -2.064784 0.830080 13 1 0 -0.817088 -1.969739 -0.910362 14 6 0 -0.600450 1.348906 -0.016108 15 1 0 -0.657253 2.064784 0.830081 16 1 0 -0.817088 1.969739 -0.910361 17 16 0 -1.747433 0.000000 0.162939 18 8 0 -2.280545 0.000000 1.507425 19 8 0 -2.667609 0.000000 -0.953318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089439 2.158705 3.399173 3.883459 3.415089 8 H 2.164826 1.088422 2.158933 3.427859 3.906498 9 H 3.414406 3.906498 3.427859 2.158933 1.088422 10 H 2.157612 3.415089 3.883459 3.399173 2.158705 11 C 4.281138 3.757157 2.459870 1.490631 2.552169 12 H 4.827102 4.455955 3.245613 2.161700 2.866716 13 H 4.829274 4.426194 3.203326 2.161026 2.913659 14 C 3.816103 2.552169 1.490631 2.459870 3.757157 15 H 4.187722 2.866716 2.161700 3.245613 4.455955 16 H 4.221767 2.913659 2.161026 3.203327 4.426194 17 S 4.966357 3.967564 2.603613 2.603613 3.967564 18 O 5.750924 4.762480 3.499724 3.499724 4.762480 19 O 5.905019 4.886335 3.585501 3.585501 4.886335 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312332 4.994904 0.000000 10 H 1.089439 2.484959 4.312332 2.486782 0.000000 11 C 3.816102 5.370297 4.618646 2.802960 4.704906 12 H 4.187722 5.898096 5.350719 2.829029 4.952346 13 H 4.221767 5.901300 5.306655 2.912607 5.003589 14 C 4.281138 4.704906 2.802960 4.618646 5.370297 15 H 4.827102 4.952346 2.829029 5.350719 5.898095 16 H 4.829275 5.003589 2.912607 5.306655 5.901300 17 S 4.966357 5.990594 4.475855 4.475855 5.990594 18 O 5.750924 6.740908 5.194107 5.194107 6.740908 19 O 5.905019 6.907216 5.308281 5.308281 6.907216 11 12 13 14 15 11 C 0.000000 12 H 1.109839 0.000000 13 H 1.109980 1.750348 0.000000 14 C 2.697811 3.517462 3.443838 0.000000 15 H 3.517462 4.129567 4.396824 1.109839 0.000000 16 H 3.443838 4.396824 3.939478 1.109980 1.750348 17 S 1.779656 2.428354 2.428454 1.779656 2.428354 18 O 2.638829 2.712416 3.444890 2.638829 2.712416 19 O 2.640275 3.389007 2.702988 2.640275 3.389007 16 17 18 19 16 H 0.000000 17 S 2.428454 0.000000 18 O 3.444890 1.446323 0.000000 19 O 2.702988 1.446635 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268056 0.6764035 0.6005462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837114540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545305886 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016781 0.000008369 -0.000128080 2 6 0.000005358 -0.000018577 -0.000021606 3 6 0.000020641 0.000012093 0.000078871 4 6 0.000020640 -0.000012089 0.000078868 5 6 0.000005362 0.000018576 -0.000021616 6 6 -0.000016782 -0.000008368 -0.000128093 7 1 -0.000011907 -0.000003225 -0.000017475 8 1 0.000000385 -0.000001674 -0.000001886 9 1 0.000000386 0.000001674 -0.000001887 10 1 -0.000011905 0.000003224 -0.000017477 11 6 0.000007113 -0.000010023 0.000166697 12 1 0.000003250 0.000027260 0.000000993 13 1 0.000006062 0.000006317 0.000042708 14 6 0.000007114 0.000010024 0.000166697 15 1 0.000003249 -0.000027258 0.000000986 16 1 0.000006063 -0.000006325 0.000042708 17 16 -0.000051868 -0.000000013 0.000025372 18 8 -0.000230577 0.000000011 -0.000164726 19 8 0.000254199 0.000000005 -0.000101055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254199 RMS 0.000068743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066933683 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76078 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895984 0.725178 0.426634 2 6 0 1.846404 1.414259 -0.077530 3 6 0 0.697455 0.732722 -0.667269 4 6 0 0.697455 -0.732721 -0.667269 5 6 0 1.846404 -1.414259 -0.077530 6 6 0 2.895984 -0.725178 0.426634 7 1 0 3.763579 1.231420 0.848712 8 1 0 1.828386 2.504138 -0.077838 9 1 0 1.828386 -2.504138 -0.077837 10 1 0 3.763579 -1.231420 0.848712 11 6 0 -0.429298 -1.421898 -1.023574 12 1 0 -0.543802 -2.475906 -0.798380 13 1 0 -1.142246 -1.089298 -1.772467 14 6 0 -0.429298 1.421898 -1.023573 15 1 0 -0.543802 2.475906 -0.798379 16 1 0 -1.142247 1.089299 -1.772466 17 16 0 -1.775481 -0.000001 0.359265 18 8 0 -1.377225 0.000000 1.724210 19 8 0 -3.084207 0.000001 -0.202265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353009 0.000000 3 C 2.455649 1.460263 0.000000 4 C 2.855805 2.505474 1.465443 0.000000 5 C 2.435773 2.828517 2.505474 1.460263 0.000000 6 C 1.450355 2.435773 2.855805 2.455649 1.353009 7 H 1.089566 2.137035 3.456591 3.944258 3.396042 8 H 2.135172 1.090028 2.182739 3.479036 3.918438 9 H 3.438421 3.918438 3.479036 2.182739 1.090028 10 H 2.181547 3.396042 3.944258 3.456591 2.137035 11 C 4.215511 3.757340 2.457419 1.368024 2.464524 12 H 4.855895 4.622347 3.442847 2.143968 2.712896 13 H 4.943245 4.251192 2.815265 2.175571 3.451150 14 C 3.694052 2.464523 1.368024 2.457419 3.757340 15 H 4.049424 2.712895 2.143968 3.442847 4.622346 16 H 4.612584 3.451151 2.175571 2.815266 4.251193 17 S 4.727897 3.912668 2.775981 2.775980 3.912667 18 O 4.524367 3.954514 3.249669 3.249669 3.954514 19 O 6.056738 5.130946 3.879958 3.879958 5.130946 6 7 8 9 10 6 C 0.000000 7 H 2.181547 0.000000 8 H 3.438421 2.494650 0.000000 9 H 2.135171 4.307884 5.008276 0.000000 10 H 1.089566 2.462840 4.307884 2.494650 0.000000 11 C 3.694052 5.303374 4.626587 2.676340 4.595863 12 H 4.049424 5.916985 5.563029 2.479366 4.776525 13 H 4.612584 6.026893 4.960767 3.701107 5.563982 14 C 4.215511 4.595863 2.676340 4.626587 5.303373 15 H 4.855895 4.776525 2.479365 5.563029 5.916985 16 H 4.943245 5.563983 3.701107 4.960767 6.026893 17 S 4.727897 5.695362 4.410174 4.410172 5.695362 18 O 4.524367 5.358242 4.449048 4.449047 5.358242 19 O 6.056738 7.036556 5.515410 5.515411 7.036556 11 12 13 14 15 11 C 0.000000 12 H 1.083862 0.000000 13 H 1.086166 1.797125 0.000000 14 C 2.843796 3.905982 2.715740 0.000000 15 H 3.905982 4.951812 3.744017 1.083862 0.000000 16 H 2.715740 3.744017 2.178597 1.086167 1.797126 17 S 2.397133 2.997880 2.476254 2.397133 2.997881 18 O 3.235843 3.631552 3.669950 3.235842 3.631551 19 O 3.121680 3.597099 2.724576 3.121679 3.597098 16 17 18 19 16 H 0.000000 17 S 2.476254 0.000000 18 O 3.669949 1.421859 0.000000 19 O 2.724574 1.424106 2.573926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899146 0.6992483 0.6531734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177558548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= -0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 0.002401 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376834037382E-02 A.U. after 19 cycles NFock= 18 Conv=0.77D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-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 0.000060895 -0.000026589 0.000116631 2 6 -0.000012099 0.000135568 0.000079047 3 6 0.000159941 0.000134546 -0.000144588 4 6 0.000159867 -0.000134671 -0.000144745 5 6 -0.000012162 -0.000135571 0.000079123 6 6 0.000060907 0.000026611 0.000116639 7 1 0.000000699 -0.000009328 0.000013681 8 1 0.000014282 0.000010652 0.000024982 9 1 0.000014259 -0.000010656 0.000024925 10 1 0.000000694 0.000009330 0.000013680 11 6 0.001478206 -0.001538455 -0.002360267 12 1 0.000258871 -0.000145953 -0.000377927 13 1 0.000085744 -0.000108048 0.000234169 14 6 0.001477812 0.001538455 -0.002360594 15 1 0.000258864 0.000145928 -0.000377921 16 1 0.000085947 0.000108153 0.000234382 17 16 -0.003907669 0.000000064 0.004247633 18 8 0.000247009 -0.000000018 0.000982383 19 8 -0.000432066 -0.000000019 -0.000401234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247633 RMS 0.000989058 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 = 0.000004076 at pt 20 Maximum DWI gradient std dev = 0.054266932 at pt 27 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 2.895803 0.725959 0.427086 2 6 0 1.847401 1.414800 -0.076503 3 6 0 0.696141 0.734876 -0.668846 4 6 0 0.696141 -0.734876 -0.668847 5 6 0 1.847401 -1.414800 -0.076503 6 6 0 2.895803 -0.725959 0.427086 7 1 0 3.763815 1.231072 0.849693 8 1 0 1.829246 2.504774 -0.076424 9 1 0 1.829246 -2.504774 -0.076424 10 1 0 3.763814 -1.231072 0.849693 11 6 0 -0.417804 -1.430187 -1.036612 12 1 0 -0.527333 -2.486687 -0.821517 13 1 0 -1.147618 -1.088666 -1.764281 14 6 0 -0.417804 1.430187 -1.036611 15 1 0 -0.527334 2.486688 -0.821515 16 1 0 -1.147618 1.088666 -1.764280 17 16 0 -1.783980 -0.000001 0.368530 18 8 0 -1.376248 0.000000 1.728687 19 8 0 -3.086230 0.000001 -0.203969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351758 0.000000 3 C 2.457572 1.462384 0.000000 4 C 2.858954 2.509458 1.469752 0.000000 5 C 2.436308 2.829600 2.509458 1.462384 0.000000 6 C 1.451917 2.436308 2.858954 2.457572 1.351758 7 H 1.089578 2.136407 3.458727 3.947345 3.395750 8 H 2.134304 1.090125 2.183445 3.482847 3.919616 9 H 3.439288 3.919616 3.482847 2.183445 1.090125 10 H 2.182203 3.395750 3.947345 3.458727 2.136407 11 C 4.215610 3.761238 2.462442 1.363665 2.460325 12 H 4.857774 4.627744 3.449445 2.142205 2.709862 13 H 4.944108 4.252773 2.815089 2.173612 3.453273 14 C 3.690303 2.460325 1.363665 2.462442 3.761238 15 H 4.046855 2.709862 2.142205 3.449445 4.627744 16 H 4.613339 3.453273 2.173612 2.815089 4.252773 17 S 4.736118 3.922581 2.786968 2.786968 3.922581 18 O 4.524556 3.956297 3.253153 3.253153 3.956297 19 O 6.058875 5.134064 3.881041 3.881042 5.134065 6 7 8 9 10 6 C 0.000000 7 H 2.182203 0.000000 8 H 3.439288 2.494507 0.000000 9 H 2.134304 4.307760 5.009549 0.000000 10 H 1.089578 2.462144 4.307760 2.494507 0.000000 11 C 3.690303 5.303431 4.631967 2.669444 4.591702 12 H 4.046855 5.918499 5.569858 2.471630 4.773202 13 H 4.613339 6.027953 4.962196 3.703504 5.565546 14 C 4.215610 4.591701 2.669444 4.631967 5.303431 15 H 4.857773 4.773202 2.471630 5.569858 5.918499 16 H 4.944108 5.565547 3.703504 4.962196 6.027953 17 S 4.736118 5.703077 4.418969 4.418968 5.703076 18 O 4.524556 5.358023 4.450563 4.450563 5.358023 19 O 6.058875 7.039094 5.518338 5.518339 7.039095 11 12 13 14 15 11 C 0.000000 12 H 1.083723 0.000000 13 H 1.085711 1.796670 0.000000 14 C 2.860374 3.924305 2.721535 0.000000 15 H 3.924305 4.973375 3.749228 1.083723 0.000000 16 H 2.721535 3.749228 2.177332 1.085711 1.796670 17 S 2.426169 3.029684 2.477707 2.426169 3.029685 18 O 3.257442 3.661668 3.665828 3.257441 3.661667 19 O 3.139941 3.621179 2.716245 3.139940 3.621177 16 17 18 19 16 H 0.000000 17 S 2.477707 0.000000 18 O 3.665827 1.419955 0.000000 19 O 2.716244 1.422536 2.580542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745202 0.6972193 0.6516933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098010592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318117388542E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.08D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-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 0.000024317 0.000083737 0.000164056 2 6 0.000141409 0.000160137 0.000195516 3 6 -0.000052618 0.000357809 -0.000336977 4 6 -0.000052608 -0.000357811 -0.000336972 5 6 0.000141412 -0.000160140 0.000195501 6 6 0.000024313 -0.000083740 0.000164060 7 1 0.000002399 -0.000010721 0.000024785 8 1 0.000020848 0.000013892 0.000035847 9 1 0.000020849 -0.000013889 0.000035847 10 1 0.000002401 0.000010719 0.000024788 11 6 0.002754957 -0.002283766 -0.003676131 12 1 0.000408099 -0.000217220 -0.000587574 13 1 0.000011537 -0.000082119 0.000244948 14 6 0.002754961 0.002283760 -0.003676129 15 1 0.000408096 0.000217226 -0.000587569 16 1 0.000011528 0.000082108 0.000244943 17 16 -0.006247589 0.000000051 0.006827251 18 8 0.000338062 -0.000000015 0.001652403 19 8 -0.000712373 -0.000000018 -0.000608592 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827251 RMS 0.001589369 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 = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030176282 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 2.895701 0.726585 0.427621 2 6 0 1.848321 1.415247 -0.075617 3 6 0 0.695175 0.736694 -0.670347 4 6 0 0.695175 -0.736694 -0.670347 5 6 0 1.848321 -1.415247 -0.075617 6 6 0 2.895701 -0.726585 0.427621 7 1 0 3.763950 1.230757 0.850877 8 1 0 1.830045 2.505299 -0.074966 9 1 0 1.830045 -2.505299 -0.074966 10 1 0 3.763950 -1.230757 0.850877 11 6 0 -0.406651 -1.438093 -1.049821 12 1 0 -0.509908 -2.497322 -0.846070 13 1 0 -1.151670 -1.088953 -1.757614 14 6 0 -0.406651 1.438093 -1.049820 15 1 0 -0.509909 2.497322 -0.846069 16 1 0 -1.151670 1.088953 -1.757613 17 16 0 -1.792556 -0.000001 0.377939 18 8 0 -1.375404 0.000000 1.733375 19 8 0 -3.088249 0.000001 -0.205604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350744 0.000000 3 C 2.459258 1.464201 0.000000 4 C 2.861649 2.512827 1.473387 0.000000 5 C 2.436740 2.830494 2.512827 1.464201 0.000000 6 C 1.453171 2.436740 2.861649 2.459258 1.350744 7 H 1.089583 2.135899 3.460578 3.949983 3.395491 8 H 2.133550 1.090205 2.184118 3.486104 3.920588 9 H 3.439955 3.920588 3.486104 2.184118 1.090205 10 H 2.182702 3.395491 3.949983 3.460578 2.135899 11 C 4.215946 3.765039 2.467330 1.360141 2.456521 12 H 4.859428 4.632822 3.455714 2.140775 2.706608 13 H 4.944961 4.254418 2.815310 2.171882 3.454783 14 C 3.687087 2.456521 1.360141 2.467330 3.765039 15 H 4.044252 2.706608 2.140775 3.455714 4.632822 16 H 4.613868 3.454783 2.171882 2.815310 4.254418 17 S 4.744487 3.932509 2.798290 2.798290 3.932508 18 O 4.524959 3.958254 3.256976 3.256976 3.958254 19 O 6.061070 5.137075 3.882396 3.882397 5.137076 6 7 8 9 10 6 C 0.000000 7 H 2.182702 0.000000 8 H 3.439955 2.494319 0.000000 9 H 2.133550 4.307584 5.010597 0.000000 10 H 1.089583 2.461514 4.307584 2.494319 0.000000 11 C 3.687087 5.303709 4.637186 2.663096 4.587979 12 H 4.044252 5.919803 5.576396 2.463747 4.769663 13 H 4.613868 6.028980 4.963927 3.705127 5.566655 14 C 4.215946 4.587979 2.663096 4.637186 5.303709 15 H 4.859428 4.769663 2.463747 5.576396 5.919803 16 H 4.944961 5.566655 3.705127 4.963927 6.028980 17 S 4.744486 5.710796 4.427741 4.427740 5.710796 18 O 4.524959 5.357847 4.452137 4.452137 5.357846 19 O 6.061070 7.041559 5.521160 5.521161 7.041559 11 12 13 14 15 11 C 0.000000 12 H 1.083578 0.000000 13 H 1.085321 1.796183 0.000000 14 C 2.876186 3.942038 2.728000 0.000000 15 H 3.942038 4.994643 3.755547 1.083578 0.000000 16 H 2.728000 3.755547 2.177906 1.085321 1.796183 17 S 2.455064 3.062678 2.481358 2.455065 3.062679 18 O 3.279142 3.693134 3.663725 3.279141 3.693133 19 O 3.157813 3.646184 2.710147 3.157812 3.646183 16 17 18 19 16 H 0.000000 17 S 2.481358 0.000000 18 O 3.663724 1.418176 0.000000 19 O 2.710145 1.421036 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592967 0.6951106 0.6502217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978309622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238055005860E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027836 0.000103860 0.000216519 2 6 0.000208512 0.000147281 0.000221224 3 6 -0.000081083 0.000411719 -0.000429434 4 6 -0.000081079 -0.000411721 -0.000429437 5 6 0.000208514 -0.000147283 0.000221218 6 6 0.000027836 -0.000103863 0.000216519 7 1 0.000000783 -0.000010508 0.000036467 8 1 0.000022961 0.000012952 0.000043100 9 1 0.000022962 -0.000012952 0.000043100 10 1 0.000000783 0.000010508 0.000036467 11 6 0.003402490 -0.002601273 -0.004500152 12 1 0.000514688 -0.000252995 -0.000739446 13 1 0.000007612 -0.000089769 0.000217898 14 6 0.003402483 0.002601270 -0.004500153 15 1 0.000514687 0.000252995 -0.000739446 16 1 0.000007613 0.000089768 0.000217896 17 16 -0.007668247 0.000000031 0.008437528 18 8 0.000336847 -0.000000009 0.002128228 19 8 -0.000876199 -0.000000011 -0.000698096 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437528 RMS 0.001946739 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 = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016379154 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 2.895679 0.727074 0.428252 2 6 0 1.849185 1.415583 -0.074869 3 6 0 0.694543 0.738196 -0.671803 4 6 0 0.694543 -0.738196 -0.671803 5 6 0 1.849185 -1.415583 -0.074869 6 6 0 2.895679 -0.727074 0.428252 7 1 0 3.763982 1.230488 0.852290 8 1 0 1.830785 2.505696 -0.073493 9 1 0 1.830785 -2.505696 -0.073493 10 1 0 3.763982 -1.230488 0.852291 11 6 0 -0.395810 -1.445490 -1.063236 12 1 0 -0.491709 -2.507587 -0.871915 13 1 0 -1.154317 -1.089964 -1.752675 14 6 0 -0.395810 1.445490 -1.063235 15 1 0 -0.491710 2.507587 -0.871913 16 1 0 -1.154318 1.089964 -1.752674 17 16 0 -1.801196 -0.000001 0.387493 18 8 0 -1.374753 0.000000 1.738310 19 8 0 -3.090269 0.000001 -0.207122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460740 1.465736 0.000000 4 C 2.863937 2.515610 1.476392 0.000000 5 C 2.437059 2.831166 2.515610 1.465736 0.000000 6 C 1.454148 2.437059 2.863937 2.460740 1.349935 7 H 1.089580 2.135493 3.462176 3.952218 3.395255 8 H 2.132896 1.090269 2.184737 3.488819 3.921322 9 H 3.440428 3.921322 3.488819 2.184737 1.090269 10 H 2.183072 3.395255 3.952218 3.462176 2.135493 11 C 4.216452 3.768635 2.471958 1.357334 2.453114 12 H 4.860850 4.637492 3.461553 2.139622 2.703247 13 H 4.945759 4.256034 2.815802 2.170325 3.455733 14 C 3.684367 2.453114 1.357334 2.471958 3.768635 15 H 4.041665 2.703247 2.139622 3.461552 4.637492 16 H 4.614174 3.455733 2.170325 2.815802 4.256034 17 S 4.752992 3.942454 2.809939 2.809939 3.942453 18 O 4.525646 3.960463 3.261222 3.261222 3.960463 19 O 6.063324 5.139997 3.884027 3.884027 5.139998 6 7 8 9 10 6 C 0.000000 7 H 2.183072 0.000000 8 H 3.440428 2.494089 0.000000 9 H 2.132896 4.307365 5.011392 0.000000 10 H 1.089580 2.460975 4.307365 2.494089 0.000000 11 C 3.684367 5.304146 4.642110 2.657320 4.584685 12 H 4.041665 5.920894 5.582514 2.455903 4.766002 13 H 4.614174 6.029926 4.965808 3.706047 5.567338 14 C 4.216452 4.584685 2.657320 4.642110 5.304146 15 H 4.860850 4.766002 2.455903 5.582513 5.920894 16 H 4.945759 5.567338 3.706046 4.965809 6.029926 17 S 4.752992 5.718509 4.436475 4.436474 5.718509 18 O 4.525646 5.357772 4.453831 4.453831 5.357772 19 O 6.063325 7.043948 5.523869 5.523870 7.043948 11 12 13 14 15 11 C 0.000000 12 H 1.083443 0.000000 13 H 1.084923 1.795673 0.000000 14 C 2.890980 3.958866 2.734810 0.000000 15 H 3.958866 5.015173 3.762600 1.083443 0.000000 16 H 2.734810 3.762600 2.179928 1.084923 1.795673 17 S 2.483781 3.096587 2.487326 2.483781 3.096588 18 O 3.300975 3.725726 3.663822 3.300974 3.725725 19 O 3.175293 3.671846 2.706412 3.175291 3.671845 16 17 18 19 16 H 0.000000 17 S 2.487326 0.000000 18 O 3.663821 1.416531 0.000000 19 O 2.706410 1.419604 2.593782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442856 0.6929155 0.6487668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831203647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146249407663E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 0.000040115 0.000096482 0.000264023 2 6 0.000241510 0.000113932 0.000211559 3 6 -0.000048710 0.000396869 -0.000487290 4 6 -0.000048708 -0.000396870 -0.000487290 5 6 0.000241513 -0.000113934 0.000211554 6 6 0.000040115 -0.000096484 0.000264024 7 1 -0.000001736 -0.000009263 0.000046638 8 1 0.000022648 0.000010056 0.000046225 9 1 0.000022648 -0.000010056 0.000046224 10 1 -0.000001736 0.000009263 0.000046639 11 6 0.003696819 -0.002621184 -0.004948629 12 1 0.000577218 -0.000255151 -0.000832196 13 1 0.000020965 -0.000096673 0.000166467 14 6 0.003696815 0.002621183 -0.004948628 15 1 0.000577216 0.000255152 -0.000832196 16 1 0.000020964 0.000096671 0.000166467 17 16 -0.008398901 0.000000025 0.009317522 18 8 0.000257490 -0.000000007 0.002441270 19 8 -0.000956245 -0.000000010 -0.000692383 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317522 RMS 0.002128686 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093423 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # 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 2.895720 0.727455 0.428985 2 6 0 1.850016 1.415811 -0.074238 3 6 0 0.694215 0.739432 -0.673277 4 6 0 0.694215 -0.739432 -0.673277 5 6 0 1.850016 -1.415811 -0.074238 6 6 0 2.895720 -0.727455 0.428985 7 1 0 3.763916 1.230267 0.853932 8 1 0 1.831467 2.505973 -0.072031 9 1 0 1.831467 -2.505973 -0.072031 10 1 0 3.763915 -1.230266 0.853933 11 6 0 -0.385218 -1.452303 -1.076860 12 1 0 -0.473002 -2.517268 -0.898765 13 1 0 -1.155703 -1.091414 -1.749407 14 6 0 -0.385219 1.452303 -1.076859 15 1 0 -0.473003 2.517268 -0.898763 16 1 0 -1.155703 1.091414 -1.749406 17 16 0 -1.809876 -0.000001 0.397178 18 8 0 -1.374357 0.000000 1.743497 19 8 0 -3.092284 0.000001 -0.208479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462062 1.467042 0.000000 4 C 2.865896 2.517895 1.478864 0.000000 5 C 2.437277 2.831622 2.517895 1.467042 0.000000 6 C 1.454909 2.437277 2.865896 2.462062 1.349283 7 H 1.089570 2.135167 3.463574 3.954130 3.395031 8 H 2.132318 1.090322 2.185292 3.491058 3.921828 9 H 3.440742 3.921828 3.491058 2.185292 1.090322 10 H 2.183350 3.395031 3.954130 3.463574 2.135167 11 C 4.217045 3.771949 2.476239 1.355080 2.450072 12 H 4.862040 4.641699 3.466892 2.138678 2.699901 13 H 4.946483 4.257548 2.816425 2.168903 3.456265 14 C 3.682055 2.450072 1.355080 2.476239 3.771949 15 H 4.039139 2.699901 2.138678 3.466892 4.641699 16 H 4.614313 3.456265 2.168903 2.816425 4.257548 17 S 4.761600 3.952412 2.821898 2.821898 3.952412 18 O 4.526664 3.962986 3.265968 3.265968 3.962986 19 O 6.065620 5.142846 3.885920 3.885920 5.142847 6 7 8 9 10 6 C 0.000000 7 H 2.183350 0.000000 8 H 3.440742 2.493831 0.000000 9 H 2.132318 4.307116 5.011945 0.000000 10 H 1.089570 2.460533 4.307116 2.493831 0.000000 11 C 3.682055 5.304663 4.646646 2.652092 4.581765 12 H 4.039139 5.921776 5.588114 2.448304 4.762331 13 H 4.614313 6.030772 4.967691 3.706446 5.567701 14 C 4.217045 4.581765 2.652092 4.646646 5.304663 15 H 4.862040 4.762331 2.448304 5.588113 5.921776 16 H 4.946483 5.567701 3.706446 4.967692 6.030773 17 S 4.761600 5.726197 4.445159 4.445158 5.726197 18 O 4.526664 5.357865 4.455710 4.455709 5.357865 19 O 6.065620 7.046258 5.526467 5.526468 7.046258 11 12 13 14 15 11 C 0.000000 12 H 1.083317 0.000000 13 H 1.084530 1.795197 0.000000 14 C 2.904605 3.974533 2.741616 0.000000 15 H 3.974533 5.034536 3.769915 1.083317 0.000000 16 H 2.741616 3.769915 2.182828 1.084530 1.795197 17 S 2.512293 3.131027 2.495386 2.512293 3.131028 18 O 3.322949 3.759072 3.665975 3.322948 3.759071 19 O 3.192409 3.697806 2.704809 3.192408 3.697805 16 17 18 19 16 H 0.000000 17 S 2.495386 0.000000 18 O 3.665974 1.415010 0.000000 19 O 2.704808 1.418236 2.600286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295223 0.6906362 0.6473347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674201657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493536757574E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053362 0.000078820 0.000306048 2 6 0.000255216 0.000074681 0.000185835 3 6 0.000016924 0.000349913 -0.000533076 4 6 0.000016926 -0.000349914 -0.000533078 5 6 0.000255218 -0.000074683 0.000185830 6 6 0.000053362 -0.000078821 0.000306049 7 1 -0.000004504 -0.000007573 0.000055058 8 1 0.000021151 0.000006564 0.000046268 9 1 0.000021151 -0.000006564 0.000046267 10 1 -0.000004504 0.000007573 0.000055059 11 6 0.003762046 -0.002451514 -0.005135806 12 1 0.000601931 -0.000234623 -0.000875650 13 1 0.000042386 -0.000097602 0.000107348 14 6 0.003762042 0.002451514 -0.005135807 15 1 0.000601930 0.000234624 -0.000875649 16 1 0.000042386 0.000097601 0.000107348 17 16 -0.008638796 0.000000019 0.009674520 18 8 0.000121271 -0.000000006 0.002631704 19 8 -0.000979498 -0.000000008 -0.000618268 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674520 RMS 0.002189454 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585249 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 2.895811 0.727751 0.429829 2 6 0 1.850831 1.415942 -0.073708 3 6 0 0.694185 0.740444 -0.674835 4 6 0 0.694185 -0.740444 -0.674835 5 6 0 1.850831 -1.415942 -0.073708 6 6 0 2.895811 -0.727751 0.429829 7 1 0 3.763754 1.230092 0.855812 8 1 0 1.832099 2.506141 -0.070600 9 1 0 1.832099 -2.506141 -0.070600 10 1 0 3.763753 -1.230092 0.855812 11 6 0 -0.374832 -1.458468 -1.090700 12 1 0 -0.454065 -2.526186 -0.926345 13 1 0 -1.155929 -1.093033 -1.747759 14 6 0 -0.374832 1.458468 -1.090699 15 1 0 -0.454065 2.526186 -0.926344 16 1 0 -1.155930 1.093033 -1.747758 17 16 0 -1.818571 -0.000001 0.406982 18 8 0 -1.374280 0.000000 1.748946 19 8 0 -3.094296 0.000001 -0.209631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463250 1.468156 0.000000 4 C 2.867583 2.519759 1.480888 0.000000 5 C 2.437407 2.831885 2.519759 1.468156 0.000000 6 C 1.455502 2.437407 2.867583 2.463250 1.348755 7 H 1.089556 2.134905 3.464807 3.955773 3.394816 8 H 2.131803 1.090364 2.185780 3.492888 3.922130 9 H 3.440926 3.922130 3.492888 2.185780 1.090364 10 H 2.183560 3.394816 3.955773 3.464807 2.134905 11 C 4.217661 3.774928 2.480112 1.353255 2.447377 12 H 4.863022 4.645418 3.471687 2.137899 2.696697 13 H 4.947094 4.258874 2.817042 2.167581 3.456490 14 C 3.680089 2.447377 1.353255 2.480112 3.774928 15 H 4.036737 2.696697 2.137899 3.471687 4.645418 16 H 4.614316 3.456490 2.167581 2.817042 4.258874 17 S 4.770277 3.962382 2.834172 2.834172 3.962381 18 O 4.528064 3.965892 3.271317 3.271318 3.965892 19 O 6.067941 5.145643 3.888092 3.888092 5.145644 6 7 8 9 10 6 C 0.000000 7 H 2.183560 0.000000 8 H 3.440926 2.493558 0.000000 9 H 2.131803 4.306851 5.012283 0.000000 10 H 1.089556 2.460184 4.306851 2.493558 0.000000 11 C 3.680089 5.305200 4.650729 2.647407 4.579187 12 H 4.036737 5.922474 5.593136 2.441157 4.758774 13 H 4.614316 6.031481 4.969429 3.706487 5.567822 14 C 4.217661 4.579187 2.647407 4.650729 5.305200 15 H 4.863022 4.758774 2.441157 5.593136 5.922474 16 H 4.947094 5.567822 3.706487 4.969430 6.031481 17 S 4.770277 5.733841 4.453788 4.453787 5.733840 18 O 4.528064 5.358190 4.457842 4.457842 5.358190 19 O 6.067941 7.048485 5.528964 5.528964 7.048485 11 12 13 14 15 11 C 0.000000 12 H 1.083195 0.000000 13 H 1.084151 1.794788 0.000000 14 C 2.916937 3.988830 2.748090 0.000000 15 H 3.988830 5.052373 3.777047 1.083195 0.000000 16 H 2.748090 3.777047 2.186066 1.084151 1.794788 17 S 2.540584 3.165636 2.505339 2.540584 3.165637 18 O 3.345089 3.792835 3.670060 3.345088 3.792834 19 O 3.209190 3.723724 2.705148 3.209189 3.723722 16 17 18 19 16 H 0.000000 17 S 2.505339 0.000000 18 O 3.670060 1.413599 0.000000 19 O 2.705146 1.416928 2.606623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150230 0.6882727 0.6459291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518414913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480895329019E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063085 0.000059803 0.000342657 2 6 0.000259115 0.000038555 0.000154544 3 6 0.000099379 0.000293299 -0.000579318 4 6 0.000099380 -0.000293300 -0.000579319 5 6 0.000259117 -0.000038556 0.000154541 6 6 0.000063085 -0.000059804 0.000342656 7 1 -0.000007261 -0.000005827 0.000061913 8 1 0.000019187 0.000003306 0.000044240 9 1 0.000019187 -0.000003306 0.000044239 10 1 -0.000007261 0.000005827 0.000061913 11 6 0.003681516 -0.002168912 -0.005139613 12 1 0.000596280 -0.000200417 -0.000879599 13 1 0.000065119 -0.000090642 0.000048641 14 6 0.003681513 0.002168913 -0.005139613 15 1 0.000596279 0.000200418 -0.000879599 16 1 0.000065119 0.000090641 0.000048641 17 16 -0.008533590 0.000000014 0.009660242 18 8 -0.000053346 -0.000000005 0.002730706 19 8 -0.000965904 -0.000000006 -0.000497872 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660242 RMS 0.002167578 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= -0.0001838004 Current lowest Hessian eigenvalue = 0.0000546841 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306951 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # 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 2.895937 0.727982 0.430797 2 6 0 1.851646 1.415993 -0.073266 3 6 0 0.694466 0.741268 -0.676546 4 6 0 0.694466 -0.741268 -0.676546 5 6 0 1.851646 -1.415993 -0.073266 6 6 0 2.895937 -0.727982 0.430797 7 1 0 3.763492 1.229960 0.857948 8 1 0 1.832691 2.506220 -0.069212 9 1 0 1.832690 -2.506220 -0.069212 10 1 0 3.763492 -1.229960 0.857948 11 6 0 -0.364619 -1.463934 -1.104766 12 1 0 -0.435171 -2.534197 -0.954388 13 1 0 -1.155076 -1.094571 -1.747687 14 6 0 -0.364619 1.463934 -1.104765 15 1 0 -0.435171 2.534197 -0.954387 16 1 0 -1.155077 1.094571 -1.747686 17 16 0 -1.827259 -0.000001 0.416894 18 8 0 -1.374590 0.000000 1.754673 19 8 0 -3.096308 0.000001 -0.210533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348325 0.000000 3 C 2.464317 1.469104 0.000000 4 C 2.869038 2.521267 1.482536 0.000000 5 C 2.437468 2.831986 2.521267 1.469104 0.000000 6 C 1.455964 2.437468 2.869038 2.464317 1.348325 7 H 1.089538 2.134695 3.465893 3.957188 3.394611 8 H 2.131345 1.090399 2.186199 3.494365 3.922261 9 H 3.441012 3.922261 3.494365 2.186199 1.090399 10 H 2.183724 3.394611 3.957188 3.465893 2.134695 11 C 4.218255 3.777539 2.483535 1.351768 2.445019 12 H 4.863829 4.648646 3.475909 2.137257 2.693750 13 H 4.947545 4.259929 2.817526 2.166327 3.456498 14 C 3.678424 2.445019 1.351768 2.483535 3.777539 15 H 4.034529 2.693750 2.137257 3.475909 4.648646 16 H 4.614205 3.456498 2.166327 2.817526 4.259929 17 S 4.778989 3.972360 2.846785 2.846785 3.972359 18 O 4.529901 3.969256 3.277391 3.277391 3.969256 19 O 6.070277 5.148410 3.890580 3.890580 5.148411 6 7 8 9 10 6 C 0.000000 7 H 2.183724 0.000000 8 H 3.441012 2.493283 0.000000 9 H 2.131345 4.306584 5.012440 0.000000 10 H 1.089538 2.459920 4.306584 2.493283 0.000000 11 C 3.678424 5.305715 4.654316 2.643274 4.576930 12 H 4.034529 5.923024 5.597547 2.434649 4.755456 13 H 4.614205 6.032006 4.970888 3.706317 5.567763 14 C 4.218254 4.576930 2.643274 4.654316 5.305715 15 H 4.863828 4.755456 2.434649 5.597547 5.923024 16 H 4.947545 5.567763 3.706317 4.970888 6.032006 17 S 4.778989 5.741414 4.462362 4.462361 5.741414 18 O 4.529901 5.358806 4.460307 4.460307 5.358806 19 O 6.070277 7.050625 5.531377 5.531378 7.050625 11 12 13 14 15 11 C 0.000000 12 H 1.083076 0.000000 13 H 1.083790 1.794467 0.000000 14 C 2.927868 4.001580 2.753928 0.000000 15 H 4.001580 5.068394 3.783589 1.083076 0.000000 16 H 2.753928 3.783589 2.189142 1.083790 1.794467 17 S 2.568631 3.200074 2.517007 2.568631 3.200075 18 O 3.367422 3.826705 3.675975 3.367422 3.826704 19 O 3.225660 3.749284 2.707270 3.225659 3.749282 16 17 18 19 16 H 0.000000 17 S 2.517007 0.000000 18 O 3.675975 1.412290 0.000000 19 O 2.707268 1.415680 2.612728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007921 0.6858235 0.6445517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370402822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143028673716E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067229 0.000043112 0.000374420 2 6 0.000258542 0.000010418 0.000122223 3 6 0.000190109 0.000238121 -0.000631132 4 6 0.000190109 -0.000238122 -0.000631133 5 6 0.000258544 -0.000010419 0.000122220 6 6 0.000067229 -0.000043113 0.000374420 7 1 -0.000009962 -0.000004269 0.000067576 8 1 0.000017159 0.000000720 0.000040930 9 1 0.000017160 -0.000000720 0.000040930 10 1 -0.000009962 0.000004269 0.000067576 11 6 0.003508796 -0.001828155 -0.005014953 12 1 0.000567720 -0.000159813 -0.000853433 13 1 0.000085835 -0.000076577 -0.000005323 14 6 0.003508793 0.001828156 -0.005014953 15 1 0.000567720 0.000159814 -0.000853433 16 1 0.000085835 0.000076577 -0.000005323 17 16 -0.008190172 0.000000010 0.009385727 18 8 -0.000250594 -0.000000003 0.002762755 19 8 -0.000930088 -0.000000005 -0.000349093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385727 RMS 0.002090463 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531643 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # 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 2.896083 0.728163 0.431904 2 6 0 1.852479 1.415983 -0.072906 3 6 0 0.695083 0.741935 -0.678483 4 6 0 0.695083 -0.741934 -0.678483 5 6 0 1.852479 -1.415983 -0.072906 6 6 0 2.896083 -0.728163 0.431904 7 1 0 3.763121 1.229865 0.860374 8 1 0 1.833251 2.506229 -0.067876 9 1 0 1.833251 -2.506229 -0.067876 10 1 0 3.763121 -1.229864 0.860374 11 6 0 -0.354563 -1.468654 -1.119057 12 1 0 -0.416585 -2.541190 -0.982634 13 1 0 -1.153205 -1.095802 -1.749155 14 6 0 -0.354563 1.468654 -1.119056 15 1 0 -0.416585 2.541191 -0.982633 16 1 0 -1.153205 1.095803 -1.749154 17 16 0 -1.835912 -0.000001 0.426899 18 8 0 -1.375359 0.000000 1.760698 19 8 0 -3.098328 0.000001 -0.211138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347976 0.000000 3 C 2.465269 1.469908 0.000000 4 C 2.870287 2.522478 1.483869 0.000000 5 C 2.437479 2.831966 2.522478 1.469908 0.000000 6 C 1.456325 2.437479 2.870287 2.465269 1.347976 7 H 1.089516 2.134527 3.466845 3.958400 3.394418 8 H 2.130941 1.090427 2.186550 3.495545 3.922262 9 H 3.441029 3.922262 3.495545 2.186550 1.090427 10 H 2.183852 3.394418 3.958400 3.466845 2.134527 11 C 4.218789 3.779761 2.486476 1.350549 2.442998 12 H 4.864500 4.651395 3.479544 2.136735 2.691161 13 H 4.947787 4.260635 2.817762 2.165116 3.456365 14 C 3.677024 2.442998 1.350549 2.486476 3.779761 15 H 4.032587 2.691161 2.136735 3.479544 4.651395 16 H 4.613991 3.456365 2.165116 2.817762 4.260635 17 S 4.787695 3.982341 2.859767 2.859767 3.982341 18 O 4.532233 3.973167 3.284326 3.284326 3.973167 19 O 6.072618 5.151175 3.893436 3.893436 5.151176 6 7 8 9 10 6 C 0.000000 7 H 2.183852 0.000000 8 H 3.441029 2.493021 0.000000 9 H 2.130941 4.306325 5.012457 0.000000 10 H 1.089516 2.459729 4.306325 2.493021 0.000000 11 C 3.677024 5.306173 4.657382 2.639711 4.574985 12 H 4.032587 5.923468 5.601338 2.428944 4.752494 13 H 4.613991 6.032299 4.971946 3.706065 5.567573 14 C 4.218789 4.574985 2.639711 4.657382 5.306173 15 H 4.864500 4.752494 2.428944 5.601338 5.923468 16 H 4.947787 5.567573 3.706065 4.971946 6.032299 17 S 4.787695 5.748882 4.470878 4.470877 5.748882 18 O 4.532233 5.359770 4.463188 4.463188 5.359770 19 O 6.072618 7.052672 5.533731 5.533732 7.052673 11 12 13 14 15 11 C 0.000000 12 H 1.082955 0.000000 13 H 1.083453 1.794244 0.000000 14 C 2.937308 4.012644 2.758856 0.000000 15 H 4.012644 5.082381 3.789179 1.082955 0.000000 16 H 2.758856 3.789179 2.191605 1.083453 1.794244 17 S 2.596404 3.234025 2.530233 2.596404 3.234025 18 O 3.389979 3.860411 3.683640 3.389978 3.860410 19 O 3.241837 3.774203 2.711049 3.241836 3.774201 16 17 18 19 16 H 0.000000 17 S 2.530233 0.000000 18 O 3.683639 1.411074 0.000000 19 O 2.711048 1.414491 2.618542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868263 0.6832870 0.6432032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233421621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233486609295E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065074 0.000029925 0.000402064 2 6 0.000256526 -0.000007962 0.000090135 3 6 0.000283567 0.000189219 -0.000689088 4 6 0.000283567 -0.000189219 -0.000689088 5 6 0.000256527 0.000007961 0.000090133 6 6 0.000065074 -0.000029926 0.000402063 7 1 -0.000012683 -0.000003033 0.000072437 8 1 0.000015334 -0.000001042 0.000036843 9 1 0.000015335 0.000001042 0.000036843 10 1 -0.000012683 0.000003033 0.000072437 11 6 0.003279788 -0.001468637 -0.004801186 12 1 0.000523246 -0.000118335 -0.000805620 13 1 0.000102900 -0.000057345 -0.000052313 14 6 0.003279786 0.001468638 -0.004801186 15 1 0.000523246 0.000118335 -0.000805620 16 1 0.000102900 0.000057345 -0.000052314 17 16 -0.007687741 0.000000007 0.008932998 18 8 -0.000457266 -0.000000002 0.002746632 19 8 -0.000882498 -0.000000004 -0.000186171 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932998 RMS 0.001977866 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030288 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # 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 2.896232 0.728305 0.433171 2 6 0 1.853347 1.415933 -0.072631 3 6 0 0.696071 0.742470 -0.680721 4 6 0 0.696071 -0.742469 -0.680721 5 6 0 1.853347 -1.415933 -0.072631 6 6 0 2.896232 -0.728305 0.433171 7 1 0 3.762622 1.229797 0.863134 8 1 0 1.833795 2.506189 -0.066606 9 1 0 1.833795 -2.506189 -0.066606 10 1 0 3.762622 -1.229797 0.863134 11 6 0 -0.344661 -1.472594 -1.133562 12 1 0 -0.398556 -2.547096 -1.010831 13 1 0 -1.150364 -1.096533 -1.752128 14 6 0 -0.344661 1.472594 -1.133561 15 1 0 -0.398557 2.547096 -1.010830 16 1 0 -1.150365 1.096533 -1.752127 17 16 0 -1.844496 -0.000001 0.436976 18 8 0 -1.376662 0.000000 1.767046 19 8 0 -3.100366 0.000001 -0.211399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466103 1.470583 0.000000 4 C 2.871348 2.523443 1.484939 0.000000 5 C 2.437458 2.831866 2.523443 1.470583 0.000000 6 C 1.456609 2.437458 2.871348 2.466103 1.347694 7 H 1.089493 2.134394 3.467667 3.959427 3.394242 8 H 2.130592 1.090448 2.186838 3.496475 3.922176 9 H 3.441003 3.922176 3.496475 2.186838 1.090448 10 H 2.183956 3.394242 3.959427 3.467667 2.134394 11 C 4.219240 3.781587 2.488914 1.349544 2.441315 12 H 4.865081 4.653696 3.482588 2.136318 2.689017 13 H 4.947777 4.260924 2.817652 2.163930 3.456154 14 C 3.675867 2.441315 1.349544 2.488914 3.781587 15 H 4.030976 2.689017 2.136318 3.482588 4.653696 16 H 4.613682 3.456154 2.163930 2.817652 4.260924 17 S 4.796347 3.992319 2.873150 2.873150 3.992318 18 O 4.535116 3.977718 3.292271 3.292271 3.977718 19 O 6.074955 5.153968 3.896723 3.896724 5.153968 6 7 8 9 10 6 C 0.000000 7 H 2.183956 0.000000 8 H 3.441003 2.492784 0.000000 9 H 2.130592 4.306087 5.012378 0.000000 10 H 1.089493 2.459594 4.306087 2.492784 0.000000 11 C 3.675867 5.306551 4.659912 2.636737 4.573349 12 H 4.030976 5.923856 5.604520 2.424175 4.749992 13 H 4.613682 6.032316 4.972504 3.705849 5.567296 14 C 4.219240 4.573349 2.636737 4.659912 5.306551 15 H 4.865081 4.749992 2.424175 5.604520 5.923856 16 H 4.947777 5.567296 3.705849 4.972504 6.032316 17 S 4.796347 5.756196 4.479331 4.479330 5.756195 18 O 4.535116 5.361129 4.466576 4.466576 5.361129 19 O 6.074955 7.054617 5.536053 5.536054 7.054617 11 12 13 14 15 11 C 0.000000 12 H 1.082831 0.000000 13 H 1.083145 1.794121 0.000000 14 C 2.945188 4.021924 2.762643 0.000000 15 H 4.021924 5.094192 3.793516 1.082831 0.000000 16 H 2.762643 3.793516 2.193065 1.083145 1.794121 17 S 2.623858 3.267198 2.544873 2.623858 3.267198 18 O 3.412783 3.893712 3.692991 3.412783 3.893711 19 O 3.257734 3.798232 2.716383 3.257733 3.798230 16 17 18 19 16 H 0.000000 17 S 2.544873 0.000000 18 O 3.692990 1.409949 0.000000 19 O 2.716382 1.413364 2.624004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731176 0.6806623 0.6418834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108498077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318277338692E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056672 0.000020278 0.000426295 2 6 0.000254803 -0.000017005 0.000057864 3 6 0.000375070 0.000148177 -0.000750910 4 6 0.000375071 -0.000148177 -0.000750910 5 6 0.000254803 0.000017005 0.000057861 6 6 0.000056673 -0.000020279 0.000426294 7 1 -0.000015517 -0.000002157 0.000076800 8 1 0.000013886 -0.000002001 0.000032193 9 1 0.000013886 0.000002001 0.000032192 10 1 -0.000015517 0.000002156 0.000076800 11 6 0.003019682 -0.001118767 -0.004527521 12 1 0.000469120 -0.000079894 -0.000743545 13 1 0.000115672 -0.000035396 -0.000091166 14 6 0.003019681 0.001118768 -0.004527522 15 1 0.000469120 0.000079894 -0.000743545 16 1 0.000115672 0.000035396 -0.000091166 17 16 -0.007085982 0.000000004 0.008363940 18 8 -0.000662453 -0.000000001 0.002696405 19 8 -0.000830340 -0.000000003 -0.000020357 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363940 RMS 0.001844305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660188 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19833 # 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 2.896362 0.728418 0.434619 2 6 0 1.854266 1.415866 -0.072451 3 6 0 0.697466 0.742894 -0.683336 4 6 0 0.697466 -0.742894 -0.683336 5 6 0 1.854266 -1.415866 -0.072451 6 6 0 2.896362 -0.728418 0.434619 7 1 0 3.761968 1.229749 0.866286 8 1 0 1.834339 2.506123 -0.065426 9 1 0 1.834339 -2.506123 -0.065426 10 1 0 3.761968 -1.229749 0.866287 11 6 0 -0.334916 -1.475735 -1.148257 12 1 0 -0.381307 -2.551881 -1.038733 13 1 0 -1.146606 -1.096608 -1.756558 14 6 0 -0.334917 1.475735 -1.148256 15 1 0 -0.381307 2.551881 -1.038732 16 1 0 -1.146606 1.096608 -1.756557 17 16 0 -1.852972 -0.000001 0.447099 18 8 0 -1.378576 0.000000 1.773742 19 8 0 -3.102434 0.000001 -0.211270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466815 1.471142 0.000000 4 C 2.872233 2.524205 1.485788 0.000000 5 C 2.437424 2.831732 2.524205 1.471142 0.000000 6 C 1.456835 2.437424 2.872233 2.466815 1.347467 7 H 1.089470 2.134290 3.468361 3.960281 3.394088 8 H 2.130299 1.090462 2.187069 3.497200 3.922046 9 H 3.440958 3.922046 3.497200 2.187069 1.090462 10 H 2.184039 3.394088 3.960281 3.468361 2.134290 11 C 4.219590 3.783019 2.490839 1.348711 2.439972 12 H 4.865618 4.655589 3.485054 2.135999 2.687381 13 H 4.947480 4.260748 2.817122 2.162758 3.455919 14 C 3.674934 2.439972 1.348711 2.490839 3.783019 15 H 4.029751 2.687381 2.135999 3.485054 4.655589 16 H 4.613286 3.455919 2.162758 2.817122 4.260748 17 S 4.804885 4.002278 2.886955 2.886955 4.002277 18 O 4.538606 3.983011 3.301374 3.301375 3.983011 19 O 6.077278 5.156823 3.900510 3.900510 5.156823 6 7 8 9 10 6 C 0.000000 7 H 2.184039 0.000000 8 H 3.440958 2.492584 0.000000 9 H 2.130299 4.305878 5.012247 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 C 3.674934 5.306834 4.661908 2.634367 4.572019 12 H 4.029751 5.924234 5.607123 2.420435 4.748037 13 H 4.613286 6.032027 4.972487 3.705765 5.566968 14 C 4.219590 4.572019 2.634367 4.661908 5.306834 15 H 4.865618 4.748037 2.420435 5.607122 5.924234 16 H 4.947480 5.566969 3.705765 4.972487 6.032027 17 S 4.804885 5.763294 4.487716 4.487715 5.763293 18 O 4.538606 5.362924 4.470572 4.470572 5.362924 19 O 6.077279 7.056445 5.538379 5.538380 7.056446 11 12 13 14 15 11 C 0.000000 12 H 1.082700 0.000000 13 H 1.082870 1.794095 0.000000 14 C 2.951470 4.029372 2.765107 0.000000 15 H 4.029372 5.103763 3.796371 1.082700 0.000000 16 H 2.765107 3.796371 2.193216 1.082870 1.794095 17 S 2.650932 3.299332 2.560782 2.650932 3.299332 18 O 3.435854 3.926406 3.703967 3.435853 3.926405 19 O 3.273361 3.821169 2.723184 3.273360 3.821167 16 17 18 19 16 H 0.000000 17 S 2.560782 0.000000 18 O 3.703967 1.408912 0.000000 19 O 2.723182 1.412305 2.629060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596552 0.6779502 0.6405915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995238654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396801066756E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042549 0.000013773 0.000447637 2 6 0.000254305 -0.000018511 0.000024394 3 6 0.000460128 0.000114926 -0.000812737 4 6 0.000460127 -0.000114925 -0.000812737 5 6 0.000254306 0.000018510 0.000024392 6 6 0.000042549 -0.000013773 0.000447636 7 1 -0.000018546 -0.000001618 0.000080834 8 1 0.000012954 -0.000002306 0.000026991 9 1 0.000012954 0.000002306 0.000026990 10 1 -0.000018546 0.000001618 0.000080834 11 6 0.002746931 -0.000798914 -0.004216270 12 1 0.000410772 -0.000046955 -0.000673535 13 1 0.000124045 -0.000013173 -0.000121421 14 6 0.002746929 0.000798915 -0.004216271 15 1 0.000410771 0.000046955 -0.000673535 16 1 0.000124045 0.000013173 -0.000121421 17 16 -0.006430816 0.000000002 0.007726215 18 8 -0.000857317 0.000000000 0.002622351 19 8 -0.000778142 -0.000000002 0.000139652 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726215 RMS 0.001700570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331724 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44258 # 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 2.896450 0.728510 0.436273 2 6 0 1.855258 1.415800 -0.072388 3 6 0 0.699301 0.743227 -0.686394 4 6 0 0.699302 -0.743227 -0.686394 5 6 0 1.855258 -1.415800 -0.072388 6 6 0 2.896450 -0.728509 0.436273 7 1 0 3.761125 1.229712 0.869895 8 1 0 1.834908 2.506051 -0.064375 9 1 0 1.834908 -2.506051 -0.064375 10 1 0 3.761124 -1.229712 0.869895 11 6 0 -0.325343 -1.478081 -1.163098 12 1 0 -0.365017 -2.555559 -1.066112 13 1 0 -1.141990 -1.095927 -1.762374 14 6 0 -0.325343 1.478081 -1.163097 15 1 0 -0.365018 2.555559 -1.066110 16 1 0 -1.141991 1.095927 -1.762373 17 16 0 -1.861291 -0.000001 0.457229 18 8 0 -1.381175 0.000000 1.780805 19 8 0 -3.104546 0.000001 -0.210706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467400 1.471596 0.000000 4 C 2.872952 2.524805 1.486454 0.000000 5 C 2.437392 2.831600 2.524805 1.471596 0.000000 6 C 1.457019 2.437392 2.872952 2.467400 1.347288 7 H 1.089447 2.134210 3.468928 3.960970 3.393959 8 H 2.130064 1.090470 2.187249 3.497759 3.921912 9 H 3.440916 3.921912 3.497759 2.187249 1.090470 10 H 2.184107 3.393959 3.960970 3.468928 2.134210 11 C 4.219832 3.784074 2.492258 1.348018 2.438964 12 H 4.866152 4.657124 3.486969 2.135769 2.686291 13 H 4.946880 4.260085 2.816128 2.161593 3.455701 14 C 3.674207 2.438964 1.348018 2.492258 3.784074 15 H 4.028950 2.686291 2.135769 3.486969 4.657124 16 H 4.612813 3.455701 2.161593 2.816128 4.260085 17 S 4.813239 4.012197 2.901189 2.901189 4.012197 18 O 4.542749 3.989150 3.311773 3.311773 3.989149 19 O 6.079577 5.159774 3.904858 3.904859 5.159775 6 7 8 9 10 6 C 0.000000 7 H 2.184107 0.000000 8 H 3.440916 2.492431 0.000000 9 H 2.130064 4.305705 5.012101 0.000000 10 H 1.089447 2.459425 4.305705 2.492431 0.000000 11 C 3.674207 5.307016 4.663387 2.632603 4.570991 12 H 4.028950 5.924648 5.609193 2.417767 4.746687 13 H 4.612813 6.031416 4.971857 3.705884 5.566621 14 C 4.219832 4.570991 2.632603 4.663387 5.307016 15 H 4.866152 4.746687 2.417767 5.609193 5.924648 16 H 4.946880 5.566621 3.705884 4.971858 6.031416 17 S 4.813239 5.770099 4.496027 4.496026 5.770099 18 O 4.542749 5.365183 4.475285 4.475284 5.365183 19 O 6.079577 7.058138 5.540749 5.540750 7.058138 11 12 13 14 15 11 C 0.000000 12 H 1.082562 0.000000 13 H 1.082630 1.794156 0.000000 14 C 2.956162 4.035001 2.766146 0.000000 15 H 4.035001 5.111119 3.797607 1.082562 0.000000 16 H 2.766146 3.797607 2.191854 1.082630 1.794156 17 S 2.677558 3.330208 2.577806 2.677558 3.330208 18 O 3.459201 3.958332 3.716502 3.459200 3.958332 19 O 3.288730 3.842866 2.731365 3.288729 3.842865 16 17 18 19 16 H 0.000000 17 S 2.577806 0.000000 18 O 3.716501 1.407965 0.000000 19 O 2.731363 1.411318 2.633653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464261 0.6751543 0.6393260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892464994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468888659321E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023642 0.000009708 0.000466366 2 6 0.000255321 -0.000014957 -0.000011266 3 6 0.000534624 0.000088674 -0.000870022 4 6 0.000534623 -0.000088674 -0.000870022 5 6 0.000255322 0.000014956 -0.000011268 6 6 0.000023642 -0.000009709 0.000466366 7 1 -0.000021795 -0.000001358 0.000084571 8 1 0.000012646 -0.000002144 0.000021151 9 1 0.000012646 0.000002144 0.000021151 10 1 -0.000021795 0.000001358 0.000084571 11 6 0.002475295 -0.000522838 -0.003885106 12 1 0.000352680 -0.000020749 -0.000600749 13 1 0.000128254 0.000007136 -0.000143126 14 6 0.002475293 0.000522839 -0.003885106 15 1 0.000352680 0.000020750 -0.000600749 16 1 0.000128254 -0.000007136 -0.000143126 17 16 -0.005757871 0.000000000 0.007057220 18 8 -0.001034797 0.000000001 0.002532053 19 8 -0.000728663 -0.000000001 0.000287090 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057220 RMS 0.001554689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994950 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # 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 2.896471 0.728586 0.438160 2 6 0 1.856341 1.415752 -0.072473 3 6 0 0.701599 0.743484 -0.689953 4 6 0 0.701599 -0.743484 -0.689953 5 6 0 1.856341 -1.415752 -0.072473 6 6 0 2.896471 -0.728586 0.438160 7 1 0 3.760052 1.229680 0.874026 8 1 0 1.835537 2.505987 -0.063515 9 1 0 1.835537 -2.505987 -0.063515 10 1 0 3.760052 -1.229680 0.874026 11 6 0 -0.315953 -1.479665 -1.178028 12 1 0 -0.349812 -2.558188 -1.092757 13 1 0 -1.136595 -1.094455 -1.769469 14 6 0 -0.315954 1.479665 -1.178027 15 1 0 -0.349813 2.558188 -1.092756 16 1 0 -1.136596 1.094455 -1.769468 17 16 0 -1.869402 -0.000001 0.467323 18 8 0 -1.384524 0.000000 1.788254 19 8 0 -3.106714 0.000001 -0.209671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873516 2.525275 1.486969 0.000000 5 C 2.437376 2.831504 2.525275 1.471956 0.000000 6 C 1.457172 2.437376 2.873516 2.467858 1.347150 7 H 1.089425 2.134150 3.469374 3.961508 3.393860 8 H 2.129886 1.090471 2.187386 3.498186 3.921804 9 H 3.440890 3.921804 3.498186 2.187386 1.090471 10 H 2.184161 3.393860 3.961508 3.469374 2.134150 11 C 4.219965 3.784779 2.493195 1.347439 2.438278 12 H 4.866718 4.658357 3.488375 2.135619 2.685750 13 H 4.945981 4.258944 2.814664 2.160438 3.455531 14 C 3.673670 2.438278 1.347439 2.493195 3.784779 15 H 4.028586 2.685750 2.135619 3.488375 4.658357 16 H 4.612278 3.455531 2.160438 2.814664 4.258944 17 S 4.821332 4.022052 2.915837 2.915837 4.022051 18 O 4.547583 3.996231 3.323580 3.323581 3.996231 19 O 6.081838 5.162857 3.909819 3.909820 5.162857 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.440890 2.492328 0.000000 9 H 2.129886 4.305572 5.011974 0.000000 10 H 1.089425 2.459360 4.305572 2.492328 0.000000 11 C 3.673670 5.307099 4.664384 2.631423 4.570256 12 H 4.028586 5.925130 5.610790 2.416157 4.745962 13 H 4.612278 6.030491 4.970617 3.706248 5.566283 14 C 4.219965 4.570256 2.631423 4.664384 5.307099 15 H 4.866718 4.745962 2.416157 5.610790 5.925130 16 H 4.945981 5.566283 3.706248 4.970617 6.030491 17 S 4.821331 5.776528 4.504258 4.504257 5.776528 18 O 4.547583 5.367922 4.480827 4.480827 5.367922 19 O 6.081838 7.059673 5.543210 5.543211 7.059673 11 12 13 14 15 11 C 0.000000 12 H 1.082418 0.000000 13 H 1.082424 1.794292 0.000000 14 C 2.959331 4.038896 2.765746 0.000000 15 H 4.038896 5.116377 3.797206 1.082418 0.000000 16 H 2.765746 3.797206 2.188910 1.082424 1.794291 17 S 2.703663 3.359662 2.595781 2.703663 3.359662 18 O 3.482826 3.989383 3.730508 3.482826 3.989382 19 O 3.303858 3.863247 2.740835 3.303856 3.863246 16 17 18 19 16 H 0.000000 17 S 2.595781 0.000000 18 O 3.730508 1.407112 0.000000 19 O 2.740833 1.410412 2.637734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334142 0.6722815 0.6380847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798356098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534675477013E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001146 0.000007435 0.000482390 2 6 0.000257704 -0.000008918 -0.000049497 3 6 0.000595122 0.000068299 -0.000918436 4 6 0.000595122 -0.000068299 -0.000918436 5 6 0.000257704 0.000008918 -0.000049499 6 6 0.000001146 -0.000007435 0.000482389 7 1 -0.000025229 -0.000001300 0.000087903 8 1 0.000013017 -0.000001713 0.000014604 9 1 0.000013017 0.000001713 0.000014604 10 1 -0.000025229 0.000001300 0.000087903 11 6 0.002214967 -0.000298345 -0.003548184 12 1 0.000298244 -0.000001481 -0.000529189 13 1 0.000128824 0.000023824 -0.000156761 14 6 0.002214967 0.000298346 -0.003548185 15 1 0.000298244 0.000001481 -0.000529189 16 1 0.000128824 -0.000023824 -0.000156761 17 16 -0.005094784 -0.000000001 0.006386373 18 8 -0.001189626 0.000000001 0.002430959 19 8 -0.000683179 -0.000000001 0.000417012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386373 RMS 0.001412503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631956 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # 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 2.896397 0.728652 0.440302 2 6 0 1.857534 1.415731 -0.072745 3 6 0 0.704363 0.743680 -0.694052 4 6 0 0.704364 -0.743680 -0.694052 5 6 0 1.857534 -1.415730 -0.072745 6 6 0 2.896397 -0.728652 0.440302 7 1 0 3.758707 1.229647 0.878741 8 1 0 1.836268 2.505944 -0.062927 9 1 0 1.836268 -2.505944 -0.062927 10 1 0 3.758707 -1.229647 0.878741 11 6 0 -0.306760 -1.480556 -1.192977 12 1 0 -0.335748 -2.559871 -1.118492 13 1 0 -1.130515 -1.092231 -1.777703 14 6 0 -0.306761 1.480556 -1.192976 15 1 0 -0.335748 2.559871 -1.118491 16 1 0 -1.130515 1.092231 -1.777702 17 16 0 -1.877252 -0.000001 0.477334 18 8 0 -1.388678 0.000000 1.796094 19 8 0 -3.108952 0.000001 -0.208134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873940 2.525644 1.487360 0.000000 5 C 2.437382 2.831461 2.525644 1.472235 0.000000 6 C 1.457304 2.437382 2.873940 2.468197 1.347045 7 H 1.089405 2.134107 3.469706 3.961908 3.393790 8 H 2.129761 1.090465 2.187488 3.498512 3.921745 9 H 3.440890 3.921745 3.498512 2.187488 1.090465 10 H 2.184203 3.393790 3.961908 3.469706 2.134107 11 C 4.220002 3.785177 2.493696 1.346953 2.437887 12 H 4.867338 4.659343 3.489331 2.135540 2.685727 13 H 4.944813 4.257369 2.812765 2.159298 3.455426 14 C 3.673306 2.437887 1.346953 2.493696 3.785177 15 H 4.028642 2.685727 2.135540 3.489331 4.659343 16 H 4.611698 3.455426 2.159298 2.812765 4.257369 17 S 4.829082 4.031812 2.930861 2.930861 4.031811 18 O 4.553128 4.004341 3.336872 3.336872 4.004341 19 O 6.084046 5.166101 3.915424 3.915425 5.166102 6 7 8 9 10 6 C 0.000000 7 H 2.184203 0.000000 8 H 3.440890 2.492277 0.000000 9 H 2.129761 4.305480 5.011889 0.000000 10 H 1.089405 2.459294 4.305480 2.492277 0.000000 11 C 3.673306 5.307093 4.664951 2.630780 4.569792 12 H 4.028642 5.925702 5.611983 2.415528 4.745840 13 H 4.611698 6.029287 4.968815 3.706864 5.565974 14 C 4.220002 4.569792 2.630780 4.664951 5.307093 15 H 4.867338 4.745840 2.415528 5.611983 5.925702 16 H 4.944814 5.565974 3.706864 4.968815 6.029287 17 S 4.829082 5.782491 4.512413 4.512413 5.782490 18 O 4.553128 5.371140 4.487315 4.487315 5.371140 19 O 6.084046 7.061025 5.545813 5.545814 7.061025 11 12 13 14 15 11 C 0.000000 12 H 1.082271 0.000000 13 H 1.082253 1.794486 0.000000 14 C 2.961111 4.041217 2.764002 0.000000 15 H 4.041217 5.119742 3.795269 1.082271 0.000000 16 H 2.764002 3.795269 2.184462 1.082253 1.794486 17 S 2.729181 3.387600 2.614532 2.729181 3.387600 18 O 3.506728 4.019505 3.745884 3.506727 4.019504 19 O 3.318771 3.882313 2.751496 3.318770 3.882312 16 17 18 19 16 H 0.000000 17 S 2.614531 0.000000 18 O 3.745883 1.406355 0.000000 19 O 2.751494 1.409593 2.641264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206001 0.6693420 0.6368646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710564250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594496681020E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023559 0.000006370 0.000495224 2 6 0.000261010 -0.000002604 -0.000089739 3 6 0.000639404 0.000052677 -0.000954595 4 6 0.000639404 -0.000052677 -0.000954595 5 6 0.000261010 0.000002604 -0.000089740 6 6 -0.000023558 -0.000006371 0.000495223 7 1 -0.000028755 -0.000001369 0.000090629 8 1 0.000014048 -0.000001181 0.000007400 9 1 0.000014048 0.000001181 0.000007400 10 1 -0.000028755 0.000001369 0.000090629 11 6 0.001973099 -0.000127684 -0.003216703 12 1 0.000249729 0.000011402 -0.000461709 13 1 0.000126358 0.000035869 -0.000163257 14 6 0.001973098 0.000127685 -0.003216703 15 1 0.000249729 -0.000011402 -0.000461709 16 1 0.000126358 -0.000035869 -0.000163257 17 16 -0.004462496 -0.000000002 0.005736444 18 8 -0.001318291 0.000000002 0.002322950 19 8 -0.000641880 0.000000000 0.000526108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736444 RMS 0.001278048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245240 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896201 0.728710 0.442719 2 6 0 1.858854 1.415740 -0.073248 3 6 0 0.707583 0.743827 -0.698709 4 6 0 0.707583 -0.743827 -0.698709 5 6 0 1.858854 -1.415740 -0.073248 6 6 0 2.896201 -0.728710 0.442719 7 1 0 3.757051 1.229611 0.884084 8 1 0 1.837150 2.505928 -0.062707 9 1 0 1.837150 -2.505928 -0.062707 10 1 0 3.757051 -1.229611 0.884085 11 6 0 -0.297769 -1.480851 -1.207869 12 1 0 -0.322804 -2.560747 -1.143181 13 1 0 -1.123860 -1.089365 -1.786904 14 6 0 -0.297769 1.480851 -1.207868 15 1 0 -0.322805 2.560747 -1.143180 16 1 0 -1.123861 1.089365 -1.786903 17 16 0 -1.884791 -0.000001 0.487213 18 8 0 -1.393673 0.000000 1.804326 19 8 0 -3.111268 0.000001 -0.206083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874243 2.525936 1.487653 0.000000 5 C 2.437413 2.831480 2.525936 1.472444 0.000000 6 C 1.457421 2.437413 2.874243 2.468428 1.346968 7 H 1.089388 2.134077 3.469939 3.962189 3.393747 8 H 2.129683 1.090455 2.187561 3.498761 3.921743 9 H 3.440920 3.921743 3.498761 2.187561 1.090455 10 H 2.184236 3.393747 3.962189 3.469939 2.134077 11 C 4.219958 3.785317 2.493826 1.346544 2.437750 12 H 4.868019 4.660133 3.489908 2.135522 2.686155 13 H 4.943431 4.255437 2.810506 2.158182 3.455390 14 C 3.673092 2.437750 1.346544 2.493826 3.785317 15 H 4.029074 2.686155 2.135522 3.489908 4.660133 16 H 4.611094 3.455390 2.158182 2.810506 4.255437 17 S 4.836413 4.041450 2.946200 2.946200 4.041449 18 O 4.559388 4.013544 3.351677 3.351677 4.013544 19 O 6.086185 5.169533 3.921680 3.921681 5.169533 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.440920 2.492272 0.000000 9 H 2.129683 4.305425 5.011857 0.000000 10 H 1.089388 2.459221 4.305425 2.492272 0.000000 11 C 3.673092 5.307018 4.665156 2.630600 4.569568 12 H 4.029074 5.926368 5.612845 2.415746 4.746256 13 H 4.611094 6.027862 4.966545 3.707706 5.565711 14 C 4.219958 4.569568 2.630600 4.665156 5.307018 15 H 4.868019 4.746256 2.415746 5.612845 5.926368 16 H 4.943431 5.565711 3.707706 4.966545 6.027862 17 S 4.836413 5.787904 4.520502 4.520501 5.787904 18 O 4.559388 5.374825 4.494854 4.494854 5.374825 19 O 6.086185 7.062167 5.548609 5.548610 7.062167 11 12 13 14 15 11 C 0.000000 12 H 1.082122 0.000000 13 H 1.082114 1.794725 0.000000 14 C 2.961702 4.042194 2.761108 0.000000 15 H 4.042194 5.121495 3.792017 1.082122 0.000000 16 H 2.761108 3.792017 2.178730 1.082114 1.794725 17 S 2.754063 3.414002 2.633883 2.754063 3.414003 18 O 3.530899 4.048702 3.762506 3.530898 4.048701 19 O 3.333507 3.900142 2.763241 3.333506 3.900141 16 17 18 19 16 H 0.000000 17 S 2.633883 0.000000 18 O 3.762505 1.405697 0.000000 19 O 2.763240 1.408866 2.644216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079611 0.6663484 0.6356618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626318554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648802520675E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048999 0.000006094 0.000504049 2 6 0.000264600 0.000002435 -0.000130500 3 6 0.000666772 0.000040798 -0.000976500 4 6 0.000666773 -0.000040797 -0.000976501 5 6 0.000264601 -0.000002435 -0.000130501 6 6 -0.000048998 -0.000006095 0.000504049 7 1 -0.000032237 -0.000001506 0.000092518 8 1 0.000015623 -0.000000676 -0.000000224 9 1 0.000015623 0.000000676 -0.000000225 10 1 -0.000032236 0.000001505 0.000092517 11 6 0.001753981 -0.000008107 -0.002899223 12 1 0.000208296 0.000018918 -0.000400091 13 1 0.000121591 0.000042989 -0.000163861 14 6 0.001753980 0.000008108 -0.002899224 15 1 0.000208296 -0.000018918 -0.000400091 16 1 0.000121591 -0.000042989 -0.000163861 17 16 -0.003876068 -0.000000002 0.005124335 18 8 -0.001419003 0.000000002 0.002210745 19 8 -0.000604188 0.000000000 0.000612588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124335 RMS 0.001153857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854604 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895861 0.728763 0.445421 2 6 0 1.860313 1.415779 -0.074024 3 6 0 0.711226 0.743935 -0.703920 4 6 0 0.711226 -0.743935 -0.703920 5 6 0 1.860313 -1.415779 -0.074024 6 6 0 2.895861 -0.728762 0.445421 7 1 0 3.755050 1.229570 0.890081 8 1 0 1.838232 2.505940 -0.062952 9 1 0 1.838232 -2.505940 -0.062952 10 1 0 3.755049 -1.229570 0.890081 11 6 0 -0.288977 -1.480674 -1.222628 12 1 0 -0.310898 -2.560980 -1.166732 13 1 0 -1.116747 -1.086021 -1.796887 14 6 0 -0.288977 1.480674 -1.222627 15 1 0 -0.310899 2.560980 -1.166730 16 1 0 -1.116747 1.086022 -1.796886 17 16 0 -1.891981 -0.000001 0.496919 18 8 0 -1.399524 0.000000 1.812938 19 8 0 -3.113666 0.000001 -0.203519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874448 2.526170 1.487870 0.000000 5 C 2.437466 2.831557 2.526170 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 1.089374 2.134057 3.470092 3.962376 3.393729 8 H 2.129644 1.090442 2.187611 3.498953 3.921797 9 H 3.440977 3.921797 3.498953 2.187611 1.090442 10 H 2.184260 3.393729 3.962376 3.470092 2.134057 11 C 4.219856 3.785257 2.493662 1.346198 2.437816 12 H 4.868752 4.660770 3.490186 2.135553 2.686941 13 H 4.941903 4.253251 2.807989 2.157101 3.455413 14 C 3.673003 2.437816 1.346198 2.493662 3.785257 15 H 4.029809 2.686941 2.135553 3.490186 4.660770 16 H 4.610488 3.455413 2.157101 2.807989 4.253251 17 S 4.843261 4.050940 2.961780 2.961780 4.050940 18 O 4.566348 4.023878 3.367979 3.367979 4.023878 19 O 6.088237 5.173167 3.928567 3.928567 5.173168 6 7 8 9 10 6 C 0.000000 7 H 2.184260 0.000000 8 H 3.440977 2.492305 0.000000 9 H 2.129644 4.305403 5.011881 0.000000 10 H 1.089374 2.459140 4.305403 2.492305 0.000000 11 C 3.673003 5.306893 4.665078 2.630786 4.569545 12 H 4.029809 5.927114 5.613446 2.416634 4.747111 13 H 4.610488 6.026289 4.963932 3.708720 5.565501 14 C 4.219856 4.569545 2.630786 4.665078 5.306893 15 H 4.868752 4.747111 2.416634 5.613446 5.927114 16 H 4.941903 5.565501 3.708720 4.963932 6.026289 17 S 4.843261 5.792700 4.528541 4.528540 5.792699 18 O 4.566348 5.378953 4.503528 4.503528 5.378953 19 O 6.088237 7.063076 5.551647 5.551647 7.063077 11 12 13 14 15 11 C 0.000000 12 H 1.081974 0.000000 13 H 1.082002 1.794991 0.000000 14 C 2.961347 4.042100 2.757336 0.000000 15 H 4.042100 5.121960 3.787758 1.081974 0.000000 16 H 2.757336 3.787758 2.172043 1.082002 1.794991 17 S 2.778283 3.438920 2.653672 2.778283 3.438920 18 O 3.555330 4.077028 3.780244 3.555329 4.077027 19 O 3.348111 3.916875 2.775959 3.348110 3.916873 16 17 18 19 16 H 0.000000 17 S 2.653672 0.000000 18 O 3.780243 1.405140 0.000000 19 O 2.775958 1.408236 2.646579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954734 0.6633146 0.6344716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542788872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698094272610E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073697 0.000006321 0.000507907 2 6 0.000267748 0.000005421 -0.000169578 3 6 0.000678100 0.000031790 -0.000983626 4 6 0.000678100 -0.000031789 -0.000983626 5 6 0.000267749 -0.000005421 -0.000169579 6 6 -0.000073697 -0.000006321 0.000507906 7 1 -0.000035508 -0.000001667 0.000093351 8 1 0.000017546 -0.000000281 -0.000007869 9 1 0.000017546 0.000000281 -0.000007869 10 1 -0.000035508 0.000001667 0.000093350 11 6 0.001559428 0.000067065 -0.002601911 12 1 0.000174130 0.000022281 -0.000345213 13 1 0.000115228 0.000045593 -0.000160008 14 6 0.001559427 -0.000067065 -0.002601911 15 1 0.000174130 -0.000022281 -0.000345213 16 1 0.000115228 -0.000045593 -0.000160008 17 16 -0.003345305 -0.000000003 0.004561582 18 8 -0.001491534 0.000000002 0.002096319 19 8 -0.000569111 0.000000000 0.000675996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561582 RMS 0.001041244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483565 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66380 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895359 0.728810 0.448406 2 6 0 1.861920 1.415840 -0.075105 3 6 0 0.715250 0.744015 -0.709661 4 6 0 0.715251 -0.744015 -0.709661 5 6 0 1.861920 -1.415840 -0.075105 6 6 0 2.895359 -0.728810 0.448406 7 1 0 3.752681 1.229526 0.896726 8 1 0 1.839558 2.505977 -0.063744 9 1 0 1.839558 -2.505977 -0.063744 10 1 0 3.752681 -1.229526 0.896726 11 6 0 -0.280374 -1.480155 -1.237189 12 1 0 -0.299898 -2.560739 -1.189097 13 1 0 -1.109289 -1.082394 -1.807469 14 6 0 -0.280374 1.480155 -1.237188 15 1 0 -0.299899 2.560739 -1.189096 16 1 0 -1.109290 1.082395 -1.807468 17 16 0 -1.898794 -0.000001 0.506421 18 8 0 -1.406224 0.000000 1.821908 19 8 0 -3.116145 0.000001 -0.200463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874579 2.526358 1.488030 0.000000 5 C 2.437537 2.831681 2.526358 1.472705 0.000000 6 C 1.457620 2.437537 2.874579 2.468648 1.346875 7 H 1.089362 2.134045 3.470185 3.962491 3.393730 8 H 2.129633 1.090426 2.187644 3.499104 3.921898 9 H 3.441055 3.921898 3.499104 2.187644 1.090426 10 H 2.184279 3.393730 3.962491 3.470185 2.134045 11 C 4.219719 3.785056 2.493288 1.345903 2.438031 12 H 4.869519 4.661289 3.490241 2.135620 2.687978 13 H 4.940307 4.250922 2.805334 2.156067 3.455481 14 C 3.673013 2.438031 1.345903 2.493288 3.785056 15 H 4.030763 2.687978 2.135620 3.490241 4.661289 16 H 4.609902 3.455481 2.156067 2.805334 4.250922 17 S 4.849581 4.060265 2.977523 2.977523 4.060264 18 O 4.573979 4.035347 3.385714 3.385714 4.035347 19 O 6.090186 5.177011 3.936042 3.936043 5.177011 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441055 2.492363 0.000000 9 H 2.129633 4.305408 5.011955 0.000000 10 H 1.089362 2.459053 4.305408 2.492363 0.000000 11 C 3.673013 5.306741 4.664797 2.631234 4.569676 12 H 4.030763 5.927914 5.613850 2.417993 4.748282 13 H 4.609902 6.024649 4.961117 3.709833 5.565346 14 C 4.219719 4.569676 2.631234 4.664797 5.306741 15 H 4.869519 4.748282 2.417993 5.613850 5.927914 16 H 4.940307 5.565346 3.709833 4.961117 6.024649 17 S 4.849581 5.796831 4.536551 4.536550 5.796831 18 O 4.573979 5.383493 4.513392 4.513392 5.383493 19 O 6.090186 7.063733 5.554961 5.554962 7.063734 11 12 13 14 15 11 C 0.000000 12 H 1.081830 0.000000 13 H 1.081912 1.795272 0.000000 14 C 2.960311 4.041228 2.752995 0.000000 15 H 4.041228 5.121478 3.782845 1.081830 0.000000 16 H 2.752995 3.782845 2.164789 1.081912 1.795272 17 S 2.801842 3.462460 2.673758 2.801842 3.462461 18 O 3.580010 4.104570 3.798964 3.580010 4.104569 19 O 3.362627 3.932688 2.789537 3.362626 3.932686 16 17 18 19 16 H 0.000000 17 S 2.673757 0.000000 18 O 3.798963 1.404683 0.000000 19 O 2.789536 1.407702 2.648361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831153 0.6602552 0.6332893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457651891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742879866237E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096287 0.000006878 0.000505924 2 6 0.000269749 0.000006246 -0.000204526 3 6 0.000675495 0.000024940 -0.000976708 4 6 0.000675494 -0.000024940 -0.000976707 5 6 0.000269749 -0.000006246 -0.000204527 6 6 -0.000096287 -0.000006878 0.000505923 7 1 -0.000038398 -0.000001829 0.000092978 8 1 0.000019573 -0.000000040 -0.000015042 9 1 0.000019573 0.000000040 -0.000015043 10 1 -0.000038398 0.000001829 0.000092978 11 6 0.001389242 0.000106945 -0.002328779 12 1 0.000146689 0.000022699 -0.000297274 13 1 0.000107915 0.000044582 -0.000153138 14 6 0.001389242 -0.000106944 -0.002328779 15 1 0.000146689 -0.000022699 -0.000297274 16 1 0.000107915 -0.000044582 -0.000153138 17 16 -0.002875453 -0.000000003 0.004054950 18 8 -0.001536980 0.000000002 0.001981177 19 8 -0.000535521 0.000000000 0.000717005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054950 RMS 0.000940571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157194 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90804 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894685 0.728852 0.451659 2 6 0 1.863675 1.415917 -0.076509 3 6 0 0.719603 0.744074 -0.715890 4 6 0 0.719603 -0.744073 -0.715890 5 6 0 1.863675 -1.415917 -0.076509 6 6 0 2.894685 -0.728852 0.451659 7 1 0 3.749940 1.229482 0.903983 8 1 0 1.841157 2.506035 -0.065136 9 1 0 1.841157 -2.506034 -0.065136 10 1 0 3.749940 -1.229482 0.903983 11 6 0 -0.271943 -1.479422 -1.251498 12 1 0 -0.289652 -2.560184 -1.210272 13 1 0 -1.101587 -1.078677 -1.818483 14 6 0 -0.271943 1.479423 -1.251497 15 1 0 -0.289652 2.560184 -1.210271 16 1 0 -1.101588 1.078677 -1.818482 17 16 0 -1.905224 -0.000001 0.515700 18 8 0 -1.413741 0.000000 1.831209 19 8 0 -3.118697 0.000001 -0.196953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472781 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831835 2.526513 1.472781 0.000000 6 C 1.457705 2.437618 2.874658 2.468680 1.346848 7 H 1.089353 2.134038 3.470238 3.962556 3.393744 8 H 2.129642 1.090409 2.187663 3.499224 3.922033 9 H 3.441147 3.922033 3.499224 2.187663 1.090409 10 H 2.184292 3.393744 3.962556 3.470238 2.134038 11 C 4.219568 3.784766 2.492784 1.345651 2.438339 12 H 4.870295 4.661718 3.490147 2.135712 2.689160 13 H 4.938714 4.248559 2.802653 2.155088 3.455573 14 C 3.673095 2.438339 1.345651 2.492784 3.784766 15 H 4.031847 2.689160 2.135712 3.490147 4.661718 16 H 4.609350 3.455573 2.155088 2.802653 4.248559 17 S 4.855352 4.069414 2.993356 2.993355 4.069414 18 O 4.582239 4.047921 3.404779 3.404779 4.047921 19 O 6.092018 5.181057 3.944045 3.944045 5.181058 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441147 2.492435 0.000000 9 H 2.129642 4.305430 5.012069 0.000000 10 H 1.089353 2.458964 4.305430 2.492435 0.000000 11 C 3.673095 5.306581 4.664388 2.631839 4.569914 12 H 4.031847 5.928739 5.614112 2.419631 4.749647 13 H 4.609350 6.023017 4.958238 3.710973 5.565239 14 C 4.219568 4.569914 2.631839 4.664388 5.306581 15 H 4.870295 4.749647 2.419631 5.614112 5.928739 16 H 4.938714 5.565239 3.710973 4.958238 6.023017 17 S 4.855352 5.800282 4.544552 4.544551 5.800282 18 O 4.582239 5.388412 4.524455 4.524455 5.388412 19 O 6.092018 7.064125 5.558573 5.558574 7.064125 11 12 13 14 15 11 C 0.000000 12 H 1.081692 0.000000 13 H 1.081841 1.795556 0.000000 14 C 2.958845 4.039856 2.748391 0.000000 15 H 4.039856 5.120368 3.777627 1.081692 0.000000 16 H 2.748391 3.777627 2.157354 1.081841 1.795556 17 S 2.824763 3.484766 2.694028 2.824763 3.484766 18 O 3.604924 4.131432 3.818538 3.604923 4.131431 19 O 3.377095 3.947767 2.803861 3.377094 3.947765 16 17 18 19 16 H 0.000000 17 S 2.694027 0.000000 18 O 3.818538 1.404322 0.000000 19 O 2.803860 1.407264 2.649588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708706 0.6571832 0.6321102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369667238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783645609317E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115619 0.000007656 0.000497555 2 6 0.000269999 0.000005275 -0.000233182 3 6 0.000661749 0.000019705 -0.000957367 4 6 0.000661750 -0.000019704 -0.000957368 5 6 0.000270000 -0.000005275 -0.000233183 6 6 -0.000115619 -0.000007656 0.000497554 7 1 -0.000040749 -0.000001979 0.000091344 8 1 0.000021456 0.000000034 -0.000021274 9 1 0.000021456 -0.000000034 -0.000021274 10 1 -0.000040749 0.000001979 0.000091344 11 6 0.001241842 0.000121383 -0.002081970 12 1 0.000125004 0.000021242 -0.000256025 13 1 0.000100221 0.000041102 -0.000144524 14 6 0.001241842 -0.000121382 -0.002081970 15 1 0.000125004 -0.000021242 -0.000256025 16 1 0.000100220 -0.000041102 -0.000144524 17 16 -0.002467945 -0.000000004 0.003607124 18 8 -0.001557469 0.000000003 0.001866591 19 8 -0.000502393 0.000000000 0.000737175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607124 RMS 0.000851494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901659 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15230 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893839 0.728891 0.455150 2 6 0 1.865572 1.416001 -0.078234 3 6 0 0.724230 0.744117 -0.722551 4 6 0 0.724230 -0.744116 -0.722551 5 6 0 1.865572 -1.416001 -0.078234 6 6 0 2.893839 -0.728891 0.455150 7 1 0 3.746838 1.229438 0.911788 8 1 0 1.843043 2.506105 -0.067139 9 1 0 1.843043 -2.506105 -0.067139 10 1 0 3.746838 -1.229438 0.911788 11 6 0 -0.263665 -1.478583 -1.265522 12 1 0 -0.280005 -2.559449 -1.230291 13 1 0 -1.093722 -1.075034 -1.829795 14 6 0 -0.263665 1.478584 -1.265521 15 1 0 -0.280006 2.559449 -1.230290 16 1 0 -1.093723 1.075034 -1.829794 17 16 0 -1.911277 -0.000001 0.524754 18 8 0 -1.422026 0.000000 1.840805 19 8 0 -3.121308 0.000001 -0.193043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874706 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874706 2.468687 1.346830 7 H 1.089345 2.134036 3.470268 3.962592 3.393767 8 H 2.129660 1.090393 2.187672 3.499321 3.922187 9 H 3.441243 3.922187 3.499321 2.187672 1.090393 10 H 2.184302 3.393767 3.962592 3.470268 2.134036 11 C 4.219417 3.784432 2.492218 1.345435 2.438692 12 H 4.871055 4.662075 3.489962 2.135819 2.690393 13 H 4.937182 4.246251 2.800044 2.154170 3.455669 14 C 3.673225 2.438692 1.345435 2.492218 3.784432 15 H 4.032982 2.690393 2.135819 3.489962 4.662075 16 H 4.608843 3.455669 2.154170 2.800044 4.246251 17 S 4.860583 4.078388 3.009216 3.009216 4.078387 18 O 4.591079 4.061535 3.425043 3.425043 4.061535 19 O 6.093720 5.185288 3.952499 3.952500 5.185289 6 7 8 9 10 6 C 0.000000 7 H 2.184302 0.000000 8 H 3.441243 2.492511 0.000000 9 H 2.129660 4.305464 5.012210 0.000000 10 H 1.089345 2.458877 4.305464 2.492511 0.000000 11 C 3.673225 5.306429 4.663912 2.632515 4.570217 12 H 4.032982 5.929556 5.614276 2.421384 4.751094 13 H 4.608843 6.021452 4.955411 3.712076 5.565172 14 C 4.219417 4.570217 2.632515 4.663912 5.306429 15 H 4.871055 4.751094 2.421384 5.614276 5.929556 16 H 4.937182 5.565172 3.712076 4.955411 6.021453 17 S 4.860583 5.803066 4.552562 4.552561 5.803066 18 O 4.591079 5.393676 4.536682 4.536682 5.393676 19 O 6.093720 7.064248 5.562480 5.562481 7.064248 11 12 13 14 15 11 C 0.000000 12 H 1.081563 0.000000 13 H 1.081782 1.795837 0.000000 14 C 2.957167 4.038219 2.743786 0.000000 15 H 4.038219 5.118898 3.772401 1.081563 0.000000 16 H 2.743786 3.772401 2.150068 1.081782 1.795837 17 S 2.847090 3.505996 2.714405 2.847090 3.505996 18 O 3.630052 4.157719 3.838852 3.630051 4.157718 19 O 3.391540 3.962281 2.818822 3.391539 3.962279 16 17 18 19 16 H 0.000000 17 S 2.714405 0.000000 18 O 3.838851 1.404050 0.000000 19 O 2.818821 1.406915 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587303 0.6541098 0.6309301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1278999316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820839460351E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130862 0.000008566 0.000482741 2 6 0.000268072 0.000003095 -0.000254087 3 6 0.000639797 0.000015688 -0.000927702 4 6 0.000639797 -0.000015688 -0.000927702 5 6 0.000268072 -0.000003095 -0.000254087 6 6 -0.000130862 -0.000008566 0.000482740 7 1 -0.000042435 -0.000002110 0.000088492 8 1 0.000022988 -0.000000048 -0.000026213 9 1 0.000022988 0.000000048 -0.000026213 10 1 -0.000042435 0.000002110 0.000088491 11 6 0.001114892 0.000119495 -0.001862056 12 1 0.000107963 0.000018785 -0.000220954 13 1 0.000092596 0.000036264 -0.000135183 14 6 0.001114892 -0.000119494 -0.001862056 15 1 0.000107962 -0.000018785 -0.000220954 16 1 0.000092596 -0.000036264 -0.000135183 17 16 -0.002121210 -0.000000005 0.003217489 18 8 -0.001555849 0.000000003 0.001753718 19 8 -0.000468962 0.000000001 0.000738717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217489 RMS 0.000773192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746217 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39657 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892831 0.728924 0.458838 2 6 0 1.867600 1.416086 -0.080261 3 6 0 0.729080 0.744148 -0.729580 4 6 0 0.729080 -0.744148 -0.729580 5 6 0 1.867600 -1.416086 -0.080261 6 6 0 2.892831 -0.728924 0.458838 7 1 0 3.743402 1.229398 0.920050 8 1 0 1.845208 2.506183 -0.069724 9 1 0 1.845208 -2.506183 -0.069724 10 1 0 3.743401 -1.229398 0.920050 11 6 0 -0.255518 -1.477721 -1.279244 12 1 0 -0.270822 -2.558639 -1.249220 13 1 0 -1.085751 -1.071586 -1.841305 14 6 0 -0.255518 1.477721 -1.279243 15 1 0 -0.270823 2.558639 -1.249219 16 1 0 -1.085752 1.071587 -1.841305 17 16 0 -1.916980 -0.000001 0.533596 18 8 0 -1.431012 0.000000 1.850659 19 8 0 -3.123957 0.000001 -0.188804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874735 2.526748 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874735 2.468681 1.346818 7 H 1.089339 2.134035 3.470285 3.962612 3.393794 8 H 2.129681 1.090378 2.187674 3.499401 3.922347 9 H 3.441339 3.922347 3.499401 2.187674 1.090378 10 H 2.184310 3.393794 3.962612 3.470285 2.134035 11 C 4.219279 3.784086 2.491639 1.345248 2.439055 12 H 4.871780 4.662376 3.489733 2.135932 2.691606 13 H 4.935749 4.244063 2.797578 2.153315 3.455755 14 C 3.673381 2.439055 1.345248 2.491639 3.784086 15 H 4.034107 2.691606 2.135932 3.489733 4.662376 16 H 4.608383 3.455755 2.153315 2.797578 4.244064 17 S 4.865306 4.087195 3.025062 3.025062 4.087195 18 O 4.600448 4.076100 3.446358 3.446359 4.076100 19 O 6.095286 5.189674 3.961324 3.961324 5.189675 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441339 2.492584 0.000000 9 H 2.129681 4.305503 5.012367 0.000000 10 H 1.089339 2.458795 4.305503 2.492584 0.000000 11 C 3.673381 5.306293 4.663419 2.633196 4.570549 12 H 4.034107 5.930341 5.614376 2.423127 4.752537 13 H 4.608383 6.019994 4.952722 3.713097 5.565133 14 C 4.219279 4.570549 2.633196 4.663419 5.306293 15 H 4.871780 4.752537 2.423127 5.614376 5.930341 16 H 4.935749 5.565133 3.713097 4.952722 6.019994 17 S 4.865306 5.805229 4.560593 4.560592 5.805228 18 O 4.600448 5.399260 4.549994 4.549994 5.399260 19 O 6.095286 7.064105 5.566662 5.566663 7.064106 11 12 13 14 15 11 C 0.000000 12 H 1.081443 0.000000 13 H 1.081733 1.796107 0.000000 14 C 2.955442 4.036500 2.739374 0.000000 15 H 4.036500 5.117278 3.767388 1.081443 0.000000 16 H 2.739374 3.767388 2.143173 1.081733 1.796107 17 S 2.868885 3.526315 2.734848 2.868885 3.526315 18 O 3.655371 4.183530 3.859806 3.655371 4.183529 19 O 3.405975 3.976367 2.834315 3.405974 3.976366 16 17 18 19 16 H 0.000000 17 S 2.734847 0.000000 18 O 3.859805 1.403859 0.000000 19 O 2.834314 1.406647 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466929 0.6510436 0.6297454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187076170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854862357164E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141539 0.000009504 0.000461950 2 6 0.000263730 0.000000318 -0.000266707 3 6 0.000612293 0.000012611 -0.000889965 4 6 0.000612293 -0.000012611 -0.000889966 5 6 0.000263730 -0.000000318 -0.000266708 6 6 -0.000141539 -0.000009504 0.000461950 7 1 -0.000043381 -0.000002219 0.000084562 8 1 0.000024028 -0.000000249 -0.000029682 9 1 0.000024028 0.000000249 -0.000029682 10 1 -0.000043381 0.000002219 0.000084562 11 6 0.001005809 0.000108651 -0.001668341 12 1 0.000094515 0.000015970 -0.000191421 13 1 0.000085371 0.000030980 -0.000125836 14 6 0.001005808 -0.000108651 -0.001668341 15 1 0.000094515 -0.000015970 -0.000191421 16 1 0.000085371 -0.000030980 -0.000125836 17 16 -0.001831404 -0.000000006 0.002882926 18 8 -0.001535417 0.000000004 0.001643689 19 8 -0.000434833 0.000000002 0.000724266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882926 RMS 0.000704562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712943 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64084 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891681 0.728954 0.462670 2 6 0 1.869742 1.416166 -0.082557 3 6 0 0.734106 0.744172 -0.736907 4 6 0 0.734106 -0.744172 -0.736907 5 6 0 1.869742 -1.416166 -0.082557 6 6 0 2.891681 -0.728954 0.462670 7 1 0 3.739674 1.229361 0.928663 8 1 0 1.847627 2.506264 -0.072825 9 1 0 1.847627 -2.506264 -0.072825 10 1 0 3.739674 -1.229361 0.928664 11 6 0 -0.247479 -1.476890 -1.292669 12 1 0 -0.261987 -2.557824 -1.267152 13 1 0 -1.077708 -1.068407 -1.852951 14 6 0 -0.247479 1.476890 -1.292669 15 1 0 -0.261988 2.557824 -1.267150 16 1 0 -1.077708 1.068408 -1.852950 17 16 0 -1.922372 -0.000001 0.542250 18 8 0 -1.440625 0.000000 1.860733 19 8 0 -3.126618 0.000001 -0.184312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832331 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393821 8 H 2.129702 1.090366 2.187670 3.499467 3.922504 9 H 3.441429 3.922504 3.499467 2.187670 1.090366 10 H 2.184317 3.393821 3.962625 3.470299 2.134036 11 C 4.219157 3.783750 2.491083 1.345086 2.439402 12 H 4.872455 4.662631 3.489490 2.136047 2.692753 13 H 4.934436 4.242035 2.795294 2.152522 3.455820 14 C 3.673547 2.439402 1.345086 2.491083 3.783750 15 H 4.035179 2.692753 2.136046 3.489490 4.662631 16 H 4.607969 3.455820 2.152522 2.795294 4.242035 17 S 4.869580 4.095856 3.040873 3.040873 4.095855 18 O 4.610296 4.091507 3.468571 3.468571 4.091507 19 O 6.096711 5.194179 3.970434 3.970434 5.194179 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441429 2.492649 0.000000 9 H 2.129702 4.305544 5.012527 0.000000 10 H 1.089334 2.458722 4.305544 2.492649 0.000000 11 C 3.673547 5.306176 4.662939 2.633838 4.570884 12 H 4.035179 5.931076 5.614435 2.424778 4.753915 13 H 4.607969 6.018662 4.950223 3.714010 5.565111 14 C 4.219157 4.570884 2.633838 4.662939 5.306176 15 H 4.872455 4.753915 2.424778 5.614435 5.931076 16 H 4.934436 5.565111 3.714010 4.950223 6.018662 17 S 4.869579 5.806841 4.568651 4.568650 5.806841 18 O 4.610296 5.405144 4.564275 4.564275 5.405144 19 O 6.096711 7.063711 5.571078 5.571078 7.063711 11 12 13 14 15 11 C 0.000000 12 H 1.081333 0.000000 13 H 1.081690 1.796364 0.000000 14 C 2.953780 4.034821 2.735276 0.000000 15 H 4.034821 5.115649 3.762728 1.081333 0.000000 16 H 2.735276 3.762728 2.136815 1.081690 1.796364 17 S 2.890224 3.545881 2.755347 2.890224 3.545881 18 O 3.680863 4.208957 3.881322 3.680862 4.208956 19 O 3.420396 3.990128 2.850244 3.420395 3.990127 16 17 18 19 16 H 0.000000 17 S 2.755347 0.000000 18 O 3.881321 1.403737 0.000000 19 O 2.850242 1.406450 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347613 0.6479897 0.6285532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096077097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886065752826E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147568 0.000010381 0.000436101 2 6 0.000256975 -0.000002555 -0.000271383 3 6 0.000581398 0.000010279 -0.000846386 4 6 0.000581398 -0.000010279 -0.000846386 5 6 0.000256975 0.000002555 -0.000271384 6 6 -0.000147568 -0.000010382 0.000436101 7 1 -0.000043568 -0.000002302 0.000079758 8 1 0.000024517 -0.000000520 -0.000031681 9 1 0.000024517 0.000000520 -0.000031681 10 1 -0.000043567 0.000002302 0.000079758 11 6 0.000912099 0.000094119 -0.001499178 12 1 0.000083789 0.000013220 -0.000166729 13 1 0.000078754 0.000025873 -0.000116938 14 6 0.000912098 -0.000094118 -0.001499178 15 1 0.000083789 -0.000013220 -0.000166729 16 1 0.000078754 -0.000025873 -0.000116938 17 16 -0.001593137 -0.000000006 0.002598584 18 8 -0.001499714 0.000000004 0.001537559 19 8 -0.000399942 0.000000001 0.000696730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598584 RMS 0.000644400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804544 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88512 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.890411 0.728980 0.466592 2 6 0 1.871978 1.416239 -0.085076 3 6 0 0.739267 0.744190 -0.744466 4 6 0 0.739267 -0.744190 -0.744466 5 6 0 1.871978 -1.416238 -0.085076 6 6 0 2.890411 -0.728980 0.466592 7 1 0 3.735708 1.229328 0.937512 8 1 0 1.850265 2.506342 -0.076350 9 1 0 1.850265 -2.506342 -0.076350 10 1 0 3.735708 -1.229328 0.937513 11 6 0 -0.239525 -1.476122 -1.305816 12 1 0 -0.253408 -2.557049 -1.284197 13 1 0 -1.069604 -1.065528 -1.864700 14 6 0 -0.239525 1.476123 -1.305815 15 1 0 -0.253409 2.557049 -1.284196 16 1 0 -1.069605 1.065528 -1.864699 17 16 0 -1.927503 -0.000001 0.550753 18 8 0 -1.450785 0.000000 1.870995 19 8 0 -3.129265 0.000001 -0.179648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 1.089330 2.134037 3.470313 3.962636 3.393847 8 H 2.129720 1.090355 2.187664 3.499522 3.922650 9 H 3.441511 3.922650 3.499522 2.187664 1.090355 10 H 2.184322 3.393847 3.962636 3.470313 2.134037 11 C 4.219053 3.783438 2.490570 1.344943 2.439720 12 H 4.873074 4.662850 3.489254 2.136158 2.693809 13 H 4.933245 4.240181 2.793210 2.151790 3.455860 14 C 3.673711 2.439720 1.344943 2.490570 3.783438 15 H 4.036174 2.693809 2.136158 3.489254 4.662850 16 H 4.607593 3.455860 2.151790 2.793210 4.240181 17 S 4.873479 4.104396 3.056645 3.056644 4.104396 18 O 4.620578 4.107639 3.491530 3.491530 4.107639 19 O 6.097995 5.198760 3.979746 3.979746 5.198760 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441511 2.492705 0.000000 9 H 2.129720 4.305583 5.012684 0.000000 10 H 1.089330 2.458656 4.305583 2.492705 0.000000 11 C 3.673711 5.306078 4.662492 2.634418 4.571204 12 H 4.036174 5.931753 5.614469 2.426295 4.755196 13 H 4.607593 6.017457 4.947938 3.714805 5.565093 14 C 4.219053 4.571204 2.634418 4.662492 5.306078 15 H 4.873074 4.755196 2.426295 5.614469 5.931753 16 H 4.933245 5.565093 3.714805 4.947938 6.017457 17 S 4.873479 5.807994 4.576740 4.576739 5.807994 18 O 4.620578 5.411317 4.579392 4.579392 5.411317 19 O 6.097995 7.063083 5.575673 5.575674 7.063084 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 H 1.081652 1.796607 0.000000 14 C 2.952245 4.033253 2.731551 0.000000 15 H 4.033253 5.114098 3.758487 1.081232 0.000000 16 H 2.731551 3.758487 2.131056 1.081652 1.796607 17 S 2.911195 3.564847 2.775924 2.911195 3.564847 18 O 3.706510 4.234082 3.903340 3.706509 4.234081 19 O 3.434791 4.003634 2.866523 3.434790 4.003632 16 17 18 19 16 H 0.000000 17 S 2.775923 0.000000 18 O 3.903339 1.403674 0.000000 19 O 2.866521 1.406313 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229411 0.6449505 0.6273506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008300140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914754183140E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149199 0.000011102 0.000406416 2 6 0.000248002 -0.000005181 -0.000269140 3 6 0.000548786 0.000008541 -0.000799029 4 6 0.000548786 -0.000008541 -0.000799029 5 6 0.000248003 0.000005181 -0.000269141 6 6 -0.000149199 -0.000011102 0.000406416 7 1 -0.000043030 -0.000002357 0.000074324 8 1 0.000024463 -0.000000809 -0.000032356 9 1 0.000024463 0.000000809 -0.000032356 10 1 -0.000043030 0.000002357 0.000074324 11 6 0.000831504 0.000079161 -0.001352299 12 1 0.000075112 0.000010766 -0.000146184 13 1 0.000072843 0.000021293 -0.000108735 14 6 0.000831503 -0.000079161 -0.001352298 15 1 0.000075112 -0.000010766 -0.000146184 16 1 0.000072842 -0.000021293 -0.000108735 17 16 -0.001400079 -0.000000006 0.002358599 18 8 -0.001452332 0.000000004 0.001436299 19 8 -0.000364547 0.000000001 0.000659108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358599 RMS 0.000591540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996544 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12941 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889053 0.729003 0.470548 2 6 0 1.874287 1.416303 -0.087769 3 6 0 0.744530 0.744204 -0.752192 4 6 0 0.744530 -0.744204 -0.752192 5 6 0 1.874287 -1.416303 -0.087769 6 6 0 2.889053 -0.729003 0.470548 7 1 0 3.731562 1.229299 0.946482 8 1 0 1.853075 2.506415 -0.080197 9 1 0 1.853075 -2.506415 -0.080197 10 1 0 3.731562 -1.229299 0.946483 11 6 0 -0.231632 -1.475432 -1.318714 12 1 0 -0.245012 -2.556335 -1.300477 13 1 0 -1.061438 -1.062947 -1.876545 14 6 0 -0.231633 1.475433 -1.318713 15 1 0 -0.245012 2.556335 -1.300476 16 1 0 -1.061438 1.062948 -1.876544 17 16 0 -1.932432 -0.000001 0.559147 18 8 0 -1.461416 0.000000 1.881414 19 8 0 -3.131867 0.000001 -0.174896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874789 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 1.089326 2.134038 3.470328 3.962647 3.393871 8 H 2.129733 1.090345 2.187656 3.499568 3.922783 9 H 3.441584 3.922783 3.499568 2.187656 1.090345 10 H 2.184327 3.393870 3.962647 3.470328 2.134038 11 C 4.218965 3.783154 2.490106 1.344818 2.440004 12 H 4.873637 4.663040 3.489035 2.136265 2.694765 13 H 4.932170 4.238500 2.791323 2.151113 3.455873 14 C 3.673866 2.440004 1.344818 2.490106 3.783154 15 H 4.037082 2.694765 2.136265 3.489035 4.663040 16 H 4.607248 3.455873 2.151113 2.791323 4.238500 17 S 4.877091 4.112849 3.072389 3.072389 4.112849 18 O 4.631260 4.124380 3.515098 3.515099 4.124380 19 O 6.099141 5.203373 3.989181 3.989182 5.203373 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441584 2.492751 0.000000 9 H 2.129733 4.305618 5.012830 0.000000 10 H 1.089326 2.458598 4.305618 2.492751 0.000000 11 C 3.673866 5.305996 4.662085 2.634930 4.571499 12 H 4.037082 5.932368 5.614489 2.427662 4.756363 13 H 4.607248 6.016371 4.945867 3.715488 5.565070 14 C 4.218965 4.571499 2.634930 4.662085 5.305996 15 H 4.873637 4.756363 2.427662 5.614489 5.932368 16 H 4.932170 5.565070 3.715488 4.945867 6.016371 17 S 4.877090 5.808790 4.584861 4.584860 5.808789 18 O 4.631260 5.417776 4.595202 4.595203 5.417776 19 O 6.099141 7.062247 5.580388 5.580389 7.062247 11 12 13 14 15 11 C 0.000000 12 H 1.081139 0.000000 13 H 1.081617 1.796834 0.000000 14 C 2.950865 4.031831 2.728209 0.000000 15 H 4.031831 5.112670 3.754679 1.081139 0.000000 16 H 2.728209 3.754679 2.125895 1.081617 1.796834 17 S 2.931890 3.583355 2.796619 2.931890 3.583355 18 O 3.732303 4.258980 3.925824 3.732302 4.258979 19 O 3.449143 4.016929 2.883079 3.449141 4.016927 16 17 18 19 16 H 0.000000 17 S 2.796619 0.000000 18 O 3.925823 1.403654 0.000000 19 O 2.883078 1.406223 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112376 0.6419258 0.6261349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925670323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941191387210E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146947 0.000011595 0.000374255 2 6 0.000237183 -0.000007368 -0.000261403 3 6 0.000515702 0.000007280 -0.000749757 4 6 0.000515702 -0.000007280 -0.000749757 5 6 0.000237183 0.000007368 -0.000261403 6 6 -0.000146947 -0.000011595 0.000374254 7 1 -0.000041854 -0.000002381 0.000068515 8 1 0.000023926 -0.000001074 -0.000031944 9 1 0.000023927 0.000001074 -0.000031944 10 1 -0.000041854 0.000002381 0.000068514 11 6 0.000762048 0.000065492 -0.001225127 12 1 0.000067994 0.000008697 -0.000129118 13 1 0.000067651 0.000017379 -0.000101320 14 6 0.000762047 -0.000065492 -0.001225127 15 1 0.000067993 -0.000008697 -0.000129118 16 1 0.000067651 -0.000017379 -0.000101321 17 16 -0.001245493 -0.000000006 0.002156683 18 8 -0.001396785 0.000000004 0.001340722 19 8 -0.000329130 0.000000001 0.000614397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156683 RMS 0.000544945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247754 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37371 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887635 0.729023 0.474484 2 6 0 1.876650 1.416358 -0.090588 3 6 0 0.749867 0.744215 -0.760028 4 6 0 0.749867 -0.744215 -0.760029 5 6 0 1.876650 -1.416358 -0.090588 6 6 0 2.887635 -0.729023 0.474484 7 1 0 3.727296 1.229274 0.955466 8 1 0 1.856011 2.506482 -0.084261 9 1 0 1.856011 -2.506481 -0.084261 10 1 0 3.727296 -1.229274 0.955466 11 6 0 -0.223778 -1.474822 -1.331397 12 1 0 -0.236739 -2.555690 -1.316108 13 1 0 -1.053195 -1.060648 -1.888492 14 6 0 -0.223779 1.474822 -1.331397 15 1 0 -0.236740 2.555690 -1.316106 16 1 0 -1.053195 1.060648 -1.888491 17 16 0 -1.937216 -0.000001 0.567477 18 8 0 -1.472448 0.000000 1.891967 19 8 0 -3.134399 0.000001 -0.170131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 1.089323 2.134038 3.470344 3.962658 3.393890 8 H 2.129743 1.090337 2.187647 3.499606 3.922899 9 H 3.441647 3.922899 3.499606 2.187647 1.090337 10 H 2.184330 3.393890 3.962658 3.470344 2.134038 11 C 4.218890 3.782900 2.489693 1.344706 2.440251 12 H 4.874143 4.663205 3.488838 2.136366 2.695624 13 H 4.931198 4.236981 2.789622 2.150486 3.455861 14 C 3.674006 2.440251 1.344706 2.489693 3.782900 15 H 4.037902 2.695624 2.136366 3.488838 4.663205 16 H 4.606926 3.455861 2.150486 2.789622 4.236981 17 S 4.880503 4.121249 3.088129 3.088128 4.121248 18 O 4.642312 4.141624 3.539155 3.539155 4.141624 19 O 6.100156 5.207975 3.998669 3.998669 5.207976 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441647 2.492789 0.000000 9 H 2.129743 4.305648 5.012963 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 C 3.674006 5.305927 4.661721 2.635373 4.571764 12 H 4.037902 5.932923 5.614502 2.428882 4.757415 13 H 4.606926 6.015391 4.944000 3.716068 5.565035 14 C 4.218890 4.571764 2.635373 4.661721 5.305927 15 H 4.874143 4.757415 2.428882 5.614502 5.932923 16 H 4.931198 5.565035 3.716068 4.944000 6.015391 17 S 4.880503 5.809332 4.593014 4.593013 5.809332 18 O 4.642312 5.424526 4.611568 4.611568 5.424526 19 O 6.100156 7.061227 5.585159 5.585160 7.061228 11 12 13 14 15 11 C 0.000000 12 H 1.081054 0.000000 13 H 1.081585 1.797046 0.000000 14 C 2.949644 4.030562 2.725233 0.000000 15 H 4.030562 5.111380 3.751283 1.081054 0.000000 16 H 2.725233 3.751283 2.121296 1.081585 1.797046 17 S 2.952404 3.601535 2.817489 2.952404 3.601536 18 O 3.758238 4.283722 3.948749 3.758237 4.283720 19 O 3.463431 4.030043 2.899854 3.463430 4.030041 16 17 18 19 16 H 0.000000 17 S 2.817489 0.000000 18 O 3.948748 1.403668 0.000000 19 O 2.899852 1.406169 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996556 0.6389136 0.6249035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849522295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965608048836E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141510 0.000011830 0.000340969 2 6 0.000225023 -0.000009046 -0.000249754 3 6 0.000483067 0.000006396 -0.000700185 4 6 0.000483067 -0.000006396 -0.000700186 5 6 0.000225024 0.000009046 -0.000249755 6 6 -0.000141511 -0.000011830 0.000340970 7 1 -0.000040151 -0.000002373 0.000062566 8 1 0.000023003 -0.000001285 -0.000030714 9 1 0.000023003 0.000001285 -0.000030714 10 1 -0.000040151 0.000002373 0.000062567 11 6 0.000702033 0.000053792 -0.001115043 12 1 0.000062075 0.000007013 -0.000114922 13 1 0.000063138 0.000014131 -0.000094687 14 6 0.000702032 -0.000053792 -0.001115042 15 1 0.000062076 -0.000007013 -0.000114923 16 1 0.000063137 -0.000014131 -0.000094687 17 16 -0.001122705 0.000000000 0.001986639 18 8 -0.001336365 0.000000001 0.001251444 19 8 -0.000294287 -0.000000001 0.000565456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986639 RMS 0.000503750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516564 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61801 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886190 0.729040 0.478353 2 6 0 1.879048 1.416406 -0.093488 3 6 0 0.755254 0.744223 -0.767925 4 6 0 0.755255 -0.744223 -0.767925 5 6 0 1.879048 -1.416405 -0.093488 6 6 0 2.886190 -0.729040 0.478353 7 1 0 3.722967 1.229252 0.964366 8 1 0 1.859025 2.506540 -0.088445 9 1 0 1.859025 -2.506540 -0.088446 10 1 0 3.722967 -1.229251 0.964366 11 6 0 -0.215941 -1.474287 -1.343902 12 1 0 -0.228544 -2.555114 -1.331197 13 1 0 -1.044857 -1.058603 -1.900557 14 6 0 -0.215942 1.474287 -1.343901 15 1 0 -0.228545 2.555115 -1.331196 16 1 0 -1.044858 1.058603 -1.900556 17 16 0 -1.941909 -0.000001 0.575784 18 8 0 -1.483819 0.000000 1.902637 19 8 0 -3.136834 0.000001 -0.165421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 1.089319 2.134039 3.470360 3.962670 3.393906 8 H 2.129749 1.090330 2.187639 3.499637 3.922999 9 H 3.441701 3.922999 3.499637 2.187639 1.090330 10 H 2.184333 3.393906 3.962670 3.470360 2.134039 11 C 4.218824 3.782673 2.489329 1.344606 2.440464 12 H 4.874599 4.663351 3.488662 2.136461 2.696391 13 H 4.930315 4.235609 2.788089 2.149905 3.455827 14 C 3.674129 2.440464 1.344606 2.489329 3.782673 15 H 4.038637 2.696391 2.136461 3.488662 4.663351 16 H 4.606621 3.455827 2.149905 2.788089 4.235609 17 S 4.883803 4.129630 3.103887 3.103887 4.129629 18 O 4.653715 4.159278 3.563596 3.563596 4.159278 19 O 6.101046 5.212528 4.008146 4.008146 5.212529 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441701 2.492821 0.000000 9 H 2.129749 4.305674 5.013079 0.000000 10 H 1.089319 2.458503 4.305674 2.492821 0.000000 11 C 3.674129 5.305866 4.661399 2.635754 4.571995 12 H 4.038637 5.933421 5.614510 2.429967 4.758358 13 H 4.606621 6.014500 4.942320 3.716558 5.564985 14 C 4.218824 4.571995 2.635754 4.661399 5.305866 15 H 4.874599 4.758357 2.429967 5.614510 5.933421 16 H 4.930315 5.564985 3.716558 4.942320 6.014500 17 S 4.883803 5.809723 4.601201 4.601200 5.809723 18 O 4.653715 5.431578 4.628365 4.628365 5.431578 19 O 6.101046 7.060053 5.589926 5.589927 7.060054 11 12 13 14 15 11 C 0.000000 12 H 1.080976 0.000000 13 H 1.081555 1.797243 0.000000 14 C 2.948574 4.029441 2.722590 0.000000 15 H 4.029441 5.110229 3.748265 1.080976 0.000000 16 H 2.722590 3.748265 2.117206 1.081555 1.797243 17 S 2.972823 3.619503 2.838592 2.972823 3.619503 18 O 3.784316 4.308365 3.972104 3.784315 4.308364 19 O 3.477637 4.042994 2.916797 3.477635 4.042992 16 17 18 19 16 H 0.000000 17 S 2.838591 0.000000 18 O 3.972103 1.403704 0.000000 19 O 2.916796 1.406140 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881988 0.6359112 0.6236535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780649730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988209290136E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133630 0.000011785 0.000307750 2 6 0.000212026 -0.000010224 -0.000235644 3 6 0.000451589 0.000005788 -0.000651683 4 6 0.000451589 -0.000005788 -0.000651682 5 6 0.000212026 0.000010224 -0.000235644 6 6 -0.000133629 -0.000011785 0.000307748 7 1 -0.000038061 -0.000002335 0.000056698 8 1 0.000021811 -0.000001427 -0.000028945 9 1 0.000021812 0.000001427 -0.000028946 10 1 -0.000038060 0.000002335 0.000056696 11 6 0.000649988 0.000044142 -0.001019561 12 1 0.000057105 0.000005670 -0.000103073 13 1 0.000059236 0.000011477 -0.000088781 14 6 0.000649987 -0.000044142 -0.001019561 15 1 0.000057104 -0.000005670 -0.000103072 16 1 0.000059237 -0.000011477 -0.000088782 17 16 -0.001025439 -0.000000017 0.001842717 18 8 -0.001274012 0.000000010 0.001168892 19 8 -0.000260678 0.000000007 0.000514873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842717 RMS 0.000467247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770451 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86231 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884745 0.729056 0.482114 2 6 0 1.881465 1.416445 -0.096431 3 6 0 0.760674 0.744229 -0.775840 4 6 0 0.760675 -0.744229 -0.775840 5 6 0 1.881465 -1.416445 -0.096431 6 6 0 2.884745 -0.729056 0.482114 7 1 0 3.718629 1.229232 0.973101 8 1 0 1.862078 2.506589 -0.092667 9 1 0 1.862078 -2.506589 -0.092667 10 1 0 3.718629 -1.229231 0.973101 11 6 0 -0.208104 -1.473821 -1.356257 12 1 0 -0.220390 -2.554604 -1.345839 13 1 0 -1.036408 -1.056784 -1.912756 14 6 0 -0.208104 1.473821 -1.356256 15 1 0 -0.220391 2.554604 -1.345838 16 1 0 -1.036408 1.056784 -1.912755 17 16 0 -1.946561 -0.000001 0.584104 18 8 0 -1.495482 0.000000 1.913408 19 8 0 -3.139154 0.000001 -0.160824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393917 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441746 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 C 4.218766 3.782472 2.489008 1.344515 2.440646 12 H 4.875007 4.663480 3.488508 2.136550 2.697076 13 H 4.929509 4.234369 2.786706 2.149366 3.455774 14 C 3.674234 2.440646 1.344515 2.489008 3.782472 15 H 4.039294 2.697076 2.136550 3.488508 4.663480 16 H 4.606326 3.455774 2.149366 2.786706 4.234369 17 S 4.887069 4.138022 3.119687 3.119687 4.138022 18 O 4.665459 4.177264 3.588338 3.588339 4.177264 19 O 6.101823 5.216998 4.017559 4.017559 5.216999 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129752 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 C 3.674234 5.305811 4.661114 2.636081 4.572195 12 H 4.039294 5.933866 5.614516 2.430930 4.759198 13 H 4.606326 6.013686 4.940807 3.716972 5.564915 14 C 4.218766 4.572195 2.636081 4.661114 5.305811 15 H 4.875007 4.759198 2.430930 5.614516 5.933866 16 H 4.929509 5.564915 3.716972 4.940807 6.013686 17 S 4.887068 5.810052 4.609420 4.609419 5.810052 18 O 4.665459 5.438947 4.645486 4.645486 5.438947 19 O 6.101823 7.058752 5.594636 5.594637 7.058752 11 12 13 14 15 11 C 0.000000 12 H 1.080903 0.000000 13 H 1.081526 1.797427 0.000000 14 C 2.947643 4.028457 2.720247 0.000000 15 H 4.028457 5.109208 3.745585 1.080903 0.000000 16 H 2.720247 3.745585 2.113569 1.081526 1.797427 17 S 2.993222 3.637353 2.859979 2.993222 3.637354 18 O 3.810538 4.332961 3.995882 3.810537 4.332960 19 O 3.491742 4.055792 2.933872 3.491741 4.055790 16 17 18 19 16 H 0.000000 17 S 2.859979 0.000000 18 O 3.995881 1.403753 0.000000 19 O 2.933870 1.406127 2.646525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768715 0.6329154 0.6223821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719490824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918065186E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124103 0.000011522 0.000275616 2 6 0.000198791 -0.000010958 -0.000220392 3 6 0.000421746 0.000005408 -0.000605321 4 6 0.000421747 -0.000005409 -0.000605323 5 6 0.000198792 0.000010958 -0.000220393 6 6 -0.000124104 -0.000011522 0.000275618 7 1 -0.000035715 -0.000002272 0.000051067 8 1 0.000020446 -0.000001502 -0.000026868 9 1 0.000020445 0.000001502 -0.000026867 10 1 -0.000035715 0.000002272 0.000051069 11 6 0.000604700 0.000036356 -0.000936491 12 1 0.000052880 0.000004608 -0.000093108 13 1 0.000055868 0.000009325 -0.000083510 14 6 0.000604699 -0.000036356 -0.000936490 15 1 0.000052881 -0.000004608 -0.000093109 16 1 0.000055867 -0.000009325 -0.000083509 17 16 -0.000948149 0.000000005 0.001719912 18 8 -0.001212248 -0.000000001 0.001093183 19 8 -0.000228829 -0.000000004 0.000464916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719912 RMS 0.000434875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991402 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10662 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883325 0.729069 0.485735 2 6 0 1.883889 1.416477 -0.099385 3 6 0 0.766112 0.744233 -0.783740 4 6 0 0.766113 -0.744233 -0.783740 5 6 0 1.883889 -1.416477 -0.099385 6 6 0 2.883325 -0.729069 0.485735 7 1 0 3.714327 1.229214 0.981608 8 1 0 1.865136 2.506630 -0.096860 9 1 0 1.865136 -2.506630 -0.096861 10 1 0 3.714327 -1.229213 0.981608 11 6 0 -0.200252 -1.473417 -1.368487 12 1 0 -0.212250 -2.554153 -1.360105 13 1 0 -1.027831 -1.055166 -1.925102 14 6 0 -0.200253 1.473417 -1.368486 15 1 0 -0.212251 2.554153 -1.360104 16 1 0 -1.027831 1.055166 -1.925101 17 16 0 -1.951211 -0.000001 0.592465 18 8 0 -1.507398 0.000000 1.924269 19 8 0 -3.141341 0.000001 -0.156382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458139 2.438157 2.874852 2.468681 1.346762 7 H 1.089311 2.134038 3.470393 3.962690 3.393925 8 H 2.129753 1.090317 2.187624 3.499682 3.923153 9 H 3.441784 3.923153 3.499682 2.187624 1.090317 10 H 2.184337 3.393925 3.962690 3.470393 2.134038 11 C 4.218712 3.782295 2.488727 1.344433 2.440800 12 H 4.875373 4.663595 3.488372 2.136633 2.697688 13 H 4.928769 4.233246 2.785458 2.148865 3.455705 14 C 3.674322 2.440800 1.344433 2.488727 3.782295 15 H 4.039881 2.697688 2.136633 3.488372 4.663595 16 H 4.606041 3.455705 2.148865 2.785458 4.233246 17 S 4.890365 4.146451 3.135549 3.135549 4.146451 18 O 4.677539 4.195523 3.613315 3.613315 4.195523 19 O 6.102496 5.221359 4.026866 4.026867 5.221359 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441784 2.492869 0.000000 9 H 2.129753 4.305709 5.013261 0.000000 10 H 1.089311 2.458427 4.305709 2.492869 0.000000 11 C 3.674322 5.305760 4.660863 2.636360 4.572364 12 H 4.039881 5.934264 5.614521 2.431785 4.759947 13 H 4.606041 6.012937 4.939445 3.717321 5.564828 14 C 4.218712 4.572364 2.636360 4.660863 5.305760 15 H 4.875373 4.759947 2.431785 5.614521 5.934264 16 H 4.928769 5.564828 3.717321 4.939445 6.012937 17 S 4.890365 5.810398 4.617670 4.617669 5.810397 18 O 4.677539 5.446649 4.662847 4.662848 5.446649 19 O 6.102496 7.057349 5.599245 5.599246 7.057349 11 12 13 14 15 11 C 0.000000 12 H 1.080835 0.000000 13 H 1.081499 1.797597 0.000000 14 C 2.946834 4.027597 2.718168 0.000000 15 H 4.027597 5.108306 3.743204 1.080835 0.000000 16 H 2.718168 3.743204 2.110332 1.081499 1.797597 17 S 3.013660 3.655162 2.881692 3.013660 3.655162 18 O 3.836904 4.357548 4.020077 3.836903 4.357546 19 O 3.505733 4.068442 2.951046 3.505731 4.068441 16 17 18 19 16 H 0.000000 17 S 2.881692 0.000000 18 O 4.020076 1.403807 0.000000 19 O 2.951045 1.406123 2.645540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656784 0.6299233 0.6210868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666382142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869207478E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113643 0.000011062 0.000245353 2 6 0.000185785 -0.000011328 -0.000205039 3 6 0.000393921 0.000005189 -0.000561871 4 6 0.000393919 -0.000005189 -0.000561868 5 6 0.000185784 0.000011328 -0.000205037 6 6 -0.000113641 -0.000011062 0.000245348 7 1 -0.000033242 -0.000002188 0.000045805 8 1 0.000019013 -0.000001517 -0.000024685 9 1 0.000019014 0.000001517 -0.000024688 10 1 -0.000033240 0.000002188 0.000045802 11 6 0.000565129 0.000030142 -0.000863944 12 1 0.000049257 0.000003771 -0.000084669 13 1 0.000052949 0.000007582 -0.000078782 14 6 0.000565129 -0.000030142 -0.000863944 15 1 0.000049256 -0.000003771 -0.000084668 16 1 0.000052950 -0.000007582 -0.000078783 17 16 -0.000886083 -0.000000025 0.001614005 18 8 -0.001153014 0.000000014 0.001024313 19 8 -0.000199245 0.000000010 0.000417350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614005 RMS 0.000406167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165981 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35092 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881952 0.729081 0.489192 2 6 0 1.886311 1.416503 -0.102330 3 6 0 0.771558 0.744236 -0.791600 4 6 0 0.771558 -0.744236 -0.791600 5 6 0 1.886311 -1.416503 -0.102330 6 6 0 2.881952 -0.729081 0.489192 7 1 0 3.710099 1.229197 0.989837 8 1 0 1.868173 2.506664 -0.100977 9 1 0 1.868173 -2.506663 -0.100977 10 1 0 3.710099 -1.229197 0.989837 11 6 0 -0.192377 -1.473067 -1.380610 12 1 0 -0.204106 -2.553755 -1.374053 13 1 0 -1.019116 -1.053725 -1.937601 14 6 0 -0.192377 1.473068 -1.380609 15 1 0 -0.204106 2.553756 -1.374052 16 1 0 -1.019117 1.053725 -1.937600 17 16 0 -1.955888 -0.000001 0.600885 18 8 0 -1.519539 0.000000 1.935211 19 8 0 -3.143386 0.000001 -0.152126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962699 3.393930 8 H 2.129753 1.090312 2.187619 3.499696 3.923209 9 H 3.441815 3.923209 3.499696 2.187619 1.090312 10 H 2.184337 3.393930 3.962699 3.470408 2.134037 11 C 4.218663 3.782137 2.488481 1.344358 2.440931 12 H 4.875700 4.663698 3.488254 2.136710 2.698234 13 H 4.928088 4.232228 2.784330 2.148398 3.455624 14 C 3.674394 2.440931 1.344358 2.488481 3.782137 15 H 4.040405 2.698234 2.136710 3.488254 4.663698 16 H 4.605763 3.455624 2.148398 2.784330 4.232228 17 S 4.893744 4.154936 3.151486 3.151486 4.154936 18 O 4.689952 4.214009 3.638476 3.638477 4.214009 19 O 6.103077 5.225592 4.036037 4.036038 5.225593 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441815 2.492888 0.000000 9 H 2.129753 4.305720 5.013327 0.000000 10 H 1.089307 2.458394 4.305720 2.492888 0.000000 11 C 3.674394 5.305711 4.660642 2.636597 4.572506 12 H 4.040405 5.934619 5.614526 2.432546 4.760612 13 H 4.605763 6.012246 4.938217 3.717615 5.564725 14 C 4.218663 4.572506 2.636597 4.660642 5.305711 15 H 4.875700 4.760612 2.432546 5.614526 5.934619 16 H 4.928088 5.564725 3.717615 4.938217 6.012246 17 S 4.893744 5.810820 4.625951 4.625950 5.810819 18 O 4.689952 5.454702 4.680386 4.680386 5.454702 19 O 6.103077 7.055868 5.603722 5.603723 7.055868 11 12 13 14 15 11 C 0.000000 12 H 1.080771 0.000000 13 H 1.081474 1.797754 0.000000 14 C 2.946135 4.026845 2.716324 0.000000 15 H 4.026845 5.107511 3.741088 1.080771 0.000000 16 H 2.716324 3.741088 2.107450 1.081474 1.797754 17 S 3.034175 3.672981 2.903754 3.034176 3.672981 18 O 3.863413 4.382153 4.044680 3.863412 4.382152 19 O 3.519597 4.080950 2.968296 3.519595 4.080948 16 17 18 19 16 H 0.000000 17 S 2.903754 0.000000 18 O 4.044679 1.403861 0.000000 19 O 2.968295 1.406121 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546257 0.6269329 0.6197650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621728045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104690002366E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102843 0.000010479 0.000217440 2 6 0.000173391 -0.000011413 -0.000190288 3 6 0.000368340 0.000005077 -0.000521852 4 6 0.000368342 -0.000005077 -0.000521855 5 6 0.000173394 0.000011412 -0.000190293 6 6 -0.000102844 -0.000010479 0.000217442 7 1 -0.000030755 -0.000002091 0.000040989 8 1 0.000017594 -0.000001488 -0.000022539 9 1 0.000017593 0.000001488 -0.000022536 10 1 -0.000030756 0.000002091 0.000040992 11 6 0.000530408 0.000025218 -0.000800352 12 1 0.000046122 0.000003106 -0.000077464 13 1 0.000050416 0.000006170 -0.000074515 14 6 0.000530406 -0.000025218 -0.000800351 15 1 0.000046123 -0.000003106 -0.000077464 16 1 0.000050415 -0.000006169 -0.000074514 17 16 -0.000835450 -0.000000009 0.001521688 18 8 -0.001097678 0.000000005 0.000962029 19 8 -0.000172220 0.000000005 0.000373443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521688 RMS 0.000380727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004295046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59522 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880642 0.729092 0.492470 2 6 0 1.888727 1.416524 -0.105250 3 6 0 0.777002 0.744237 -0.799402 4 6 0 0.777002 -0.744237 -0.799402 5 6 0 1.888727 -1.416524 -0.105250 6 6 0 2.880642 -0.729092 0.492470 7 1 0 3.705974 1.229182 0.997758 8 1 0 1.871171 2.506689 -0.104985 9 1 0 1.871171 -2.506689 -0.104985 10 1 0 3.705974 -1.229182 0.997758 11 6 0 -0.184472 -1.472766 -1.392636 12 1 0 -0.195944 -2.553406 -1.387724 13 1 0 -1.010260 -1.052441 -1.950252 14 6 0 -0.184473 1.472766 -1.392635 15 1 0 -0.195945 2.553406 -1.387723 16 1 0 -1.010261 1.052441 -1.950251 17 16 0 -1.960614 -0.000001 0.609376 18 8 0 -1.531887 0.000000 1.946224 19 8 0 -3.145285 0.000001 -0.148072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 1.089302 2.134037 3.470423 3.962707 3.393932 8 H 2.129750 1.090307 2.187614 3.499706 3.923252 9 H 3.441840 3.923252 3.499706 2.187614 1.090307 10 H 2.184337 3.393932 3.962707 3.470423 2.134037 11 C 4.218617 3.781998 2.488265 1.344289 2.441040 12 H 4.875993 4.663790 3.488151 2.136783 2.698721 13 H 4.927461 4.231305 2.783310 2.147964 3.455533 14 C 3.674452 2.441040 1.344289 2.488265 3.781998 15 H 4.040871 2.698721 2.136783 3.488151 4.663790 16 H 4.605493 3.455533 2.147965 2.783310 4.231305 17 S 4.897244 4.163491 3.167505 3.167504 4.163490 18 O 4.702700 4.232693 3.663785 3.663786 4.232693 19 O 6.103577 5.229688 4.045053 4.045053 5.229689 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441840 2.492904 0.000000 9 H 2.129750 4.305726 5.013378 0.000000 10 H 1.089302 2.458364 4.305726 2.492904 0.000000 11 C 3.674452 5.305665 4.660448 2.636799 4.572624 12 H 4.040871 5.934936 5.614530 2.433222 4.761204 13 H 4.605493 6.011608 4.937111 3.717861 5.564608 14 C 4.218617 4.572624 2.636799 4.660448 5.305665 15 H 4.875993 4.761204 2.433222 5.614530 5.934936 16 H 4.927461 5.564608 3.717861 4.937111 6.011608 17 S 4.897244 5.811364 4.634261 4.634260 5.811363 18 O 4.702700 5.463119 4.698058 4.698059 5.463119 19 O 6.103578 7.054329 5.608045 5.608046 7.054330 11 12 13 14 15 11 C 0.000000 12 H 1.080712 0.000000 13 H 1.081450 1.797900 0.000000 14 C 2.945532 4.026191 2.714688 0.000000 15 H 4.026191 5.106812 3.739208 1.080712 0.000000 16 H 2.714688 3.739208 2.104882 1.081450 1.797900 17 S 3.054794 3.690846 2.926175 3.054794 3.690846 18 O 3.890059 4.406795 4.069676 3.890057 4.406793 19 O 3.533326 4.093315 2.985602 3.533324 4.093313 16 17 18 19 16 H 0.000000 17 S 2.926174 0.000000 18 O 4.069674 1.403913 0.000000 19 O 2.985600 1.406120 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437205 0.6239424 0.6184148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586098016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394827691E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092241 0.000009826 0.000192231 2 6 0.000161958 -0.000011294 -0.000176713 3 6 0.000345095 0.000005051 -0.000485494 4 6 0.000345093 -0.000005051 -0.000485491 5 6 0.000161956 0.000011294 -0.000176709 6 6 -0.000092236 -0.000009826 0.000192223 7 1 -0.000028342 -0.000001985 0.000036661 8 1 0.000016240 -0.000001432 -0.000020514 9 1 0.000016242 0.000001432 -0.000020519 10 1 -0.000028339 0.000001985 0.000036654 11 6 0.000499847 0.000021331 -0.000744434 12 1 0.000043381 0.000002580 -0.000071262 13 1 0.000048192 0.000005025 -0.000070623 14 6 0.000499847 -0.000021331 -0.000744435 15 1 0.000043380 -0.000002580 -0.000071262 16 1 0.000048193 -0.000005026 -0.000070623 17 16 -0.000793252 -0.000000012 0.001440338 18 8 -0.001047082 0.000000012 0.000905988 19 8 -0.000147932 0.000000000 0.000333981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440338 RMS 0.000358202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380671 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83953 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879407 0.729101 0.495562 2 6 0 1.891133 1.416539 -0.108138 3 6 0 0.782442 0.744237 -0.807134 4 6 0 0.782442 -0.744237 -0.807134 5 6 0 1.891133 -1.416539 -0.108138 6 6 0 2.879407 -0.729101 0.495562 7 1 0 3.701972 1.229168 1.005355 8 1 0 1.874121 2.506708 -0.108869 9 1 0 1.874121 -2.506708 -0.108869 10 1 0 3.701972 -1.229168 1.005354 11 6 0 -0.176536 -1.472506 -1.404570 12 1 0 -0.187762 -2.553099 -1.401146 13 1 0 -1.001263 -1.051297 -1.963046 14 6 0 -0.176537 1.472506 -1.404569 15 1 0 -0.187763 2.553099 -1.401144 16 1 0 -1.001263 1.051297 -1.963046 17 16 0 -1.965398 -0.000001 0.617939 18 8 0 -1.544432 0.000001 1.957301 19 8 0 -3.147035 0.000001 -0.144226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 1.089297 2.134036 3.470437 3.962714 3.393932 8 H 2.129747 1.090302 2.187611 3.499712 3.923284 9 H 3.441860 3.923284 3.499712 2.187611 1.090302 10 H 2.184336 3.393932 3.962714 3.470437 2.134036 11 C 4.218574 3.781875 2.488075 1.344226 2.441132 12 H 4.876255 4.663872 3.488061 2.136850 2.699155 13 H 4.926882 4.230467 2.782387 2.147561 3.455436 14 C 3.674499 2.441132 1.344226 2.488075 3.781875 15 H 4.041286 2.699155 2.136850 3.488061 4.663872 16 H 4.605232 3.455436 2.147561 2.782387 4.230467 17 S 4.900888 4.172123 3.183606 3.183606 4.172122 18 O 4.715784 4.251555 3.689218 3.689218 4.251556 19 O 6.104009 5.233643 4.053902 4.053903 5.233644 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441860 2.492918 0.000000 9 H 2.129747 4.305729 5.013416 0.000000 10 H 1.089297 2.458337 4.305729 2.492918 0.000000 11 C 3.674499 5.305620 4.660277 2.636970 4.572721 12 H 4.041286 5.935218 5.614533 2.433822 4.761729 13 H 4.605232 6.011018 4.936112 3.718067 5.564482 14 C 4.218574 4.572721 2.636970 4.660277 5.305620 15 H 4.876255 4.761729 2.433822 5.614533 5.935218 16 H 4.926882 5.564482 3.718067 4.936112 6.011018 17 S 4.900888 5.812059 4.642601 4.642600 5.812059 18 O 4.715784 5.471910 4.715839 4.715840 5.471911 19 O 6.104009 7.052750 5.612204 5.612206 7.052751 11 12 13 14 15 11 C 0.000000 12 H 1.080657 0.000000 13 H 1.081428 1.798034 0.000000 14 C 2.945012 4.025622 2.713236 0.000000 15 H 4.025622 5.106198 3.737537 1.080657 0.000000 16 H 2.713236 3.737537 2.102594 1.081428 1.798034 17 S 3.075523 3.708774 2.948943 3.075523 3.708774 18 O 3.916834 4.431482 4.095043 3.916833 4.431480 19 O 3.546915 4.105541 3.002944 3.546914 4.105538 16 17 18 19 16 H 0.000000 17 S 2.948943 0.000000 18 O 4.095042 1.403959 0.000000 19 O 3.002943 1.406116 2.642869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329706 0.6209512 0.6170345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560261616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996795999E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082141 0.000009143 0.000169738 2 6 0.000151569 -0.000011035 -0.000164437 3 6 0.000324222 0.000005056 -0.000452870 4 6 0.000324225 -0.000005056 -0.000452877 5 6 0.000151577 0.000011035 -0.000164448 6 6 -0.000082148 -0.000009143 0.000169749 7 1 -0.000026064 -0.000001879 0.000032818 8 1 0.000015004 -0.000001358 -0.000018700 9 1 0.000014999 0.000001358 -0.000018692 10 1 -0.000026070 0.000001879 0.000032828 11 6 0.000472823 0.000018266 -0.000695119 12 1 0.000040974 0.000002157 -0.000065893 13 1 0.000046241 0.000004094 -0.000067065 14 6 0.000472820 -0.000018266 -0.000695115 15 1 0.000040974 -0.000002157 -0.000065893 16 1 0.000046240 -0.000004093 -0.000067063 17 16 -0.000757365 0.000000006 0.001368140 18 8 -0.001001515 -0.000000010 0.000855649 19 8 -0.000126365 0.000000005 0.000299248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368140 RMS 0.000338270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437547 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08383 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878254 0.729110 0.498465 2 6 0 1.893530 1.416550 -0.110991 3 6 0 0.787874 0.744235 -0.814790 4 6 0 0.787874 -0.744235 -0.814791 5 6 0 1.893530 -1.416550 -0.110991 6 6 0 2.878254 -0.729110 0.498465 7 1 0 3.698104 1.229156 1.012623 8 1 0 1.877019 2.506721 -0.112624 9 1 0 1.877019 -2.506721 -0.112624 10 1 0 3.698103 -1.229155 1.012624 11 6 0 -0.168570 -1.472283 -1.416415 12 1 0 -0.179558 -2.552829 -1.414338 13 1 0 -0.992130 -1.050277 -1.975970 14 6 0 -0.168571 1.472283 -1.416414 15 1 0 -0.179558 2.552829 -1.414336 16 1 0 -0.992131 1.050277 -1.975969 17 16 0 -1.970247 -0.000001 0.626574 18 8 0 -1.557165 0.000000 1.968431 19 8 0 -3.148642 0.000001 -0.140584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 1.089292 2.134036 3.470450 3.962720 3.393929 8 H 2.129743 1.090297 2.187609 3.499713 3.923307 9 H 3.441875 3.923307 3.499713 2.187609 1.090297 10 H 2.184334 3.393929 3.962720 3.470450 2.134036 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 H 4.876489 4.663945 3.487982 2.136912 2.699543 13 H 4.926349 4.229707 2.781551 2.147187 3.455335 14 C 3.674535 2.441208 1.344169 2.487909 3.781765 15 H 4.041655 2.699543 2.136912 3.487982 4.663945 16 H 4.604981 3.455335 2.147187 2.781551 4.229707 17 S 4.904690 4.180837 3.199789 3.199789 4.180836 18 O 4.729201 4.270586 3.714756 3.714757 4.270586 19 O 6.104381 5.237460 4.062585 4.062586 5.237461 6 7 8 9 10 6 C 0.000000 7 H 2.184334 0.000000 8 H 3.441875 2.492931 0.000000 9 H 2.129743 4.305729 5.013443 0.000000 10 H 1.089292 2.458311 4.305729 2.492931 0.000000 11 C 3.674535 5.305578 4.660126 2.637114 4.572801 12 H 4.041655 5.935470 5.614536 2.434356 4.762196 13 H 4.604981 6.010474 4.935211 3.718239 5.564349 14 C 4.218534 4.572801 2.637114 4.660126 5.305578 15 H 4.876489 4.762196 2.434356 5.614536 5.935470 16 H 4.926349 5.564349 3.718239 4.935211 6.010474 17 S 4.904689 5.812922 4.650971 4.650969 5.812921 18 O 4.729201 5.481080 4.733715 4.733715 5.481080 19 O 6.104381 7.051144 5.616200 5.616201 7.051144 11 12 13 14 15 11 C 0.000000 12 H 1.080604 0.000000 13 H 1.081407 1.798157 0.000000 14 C 2.944565 4.025127 2.711948 0.000000 15 H 4.025127 5.105659 3.736051 1.080604 0.000000 16 H 2.711948 3.736051 2.100554 1.081407 1.798157 17 S 3.096362 3.726771 2.972041 3.096362 3.726771 18 O 3.943729 4.456217 4.120759 3.943728 4.456215 19 O 3.560364 4.117628 3.020310 3.560363 4.117625 16 17 18 19 16 H 0.000000 17 S 2.972041 0.000000 18 O 4.120757 1.404001 0.000000 19 O 3.020308 1.406110 2.642110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223837 0.6179588 0.6156230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545134297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507735812E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072822 0.000008474 0.000149976 2 6 0.000142340 -0.000010703 -0.000153646 3 6 0.000305631 0.000005096 -0.000423839 4 6 0.000305628 -0.000005097 -0.000423831 5 6 0.000142330 0.000010704 -0.000153633 6 6 -0.000072815 -0.000008475 0.000149965 7 1 -0.000023974 -0.000001771 0.000029464 8 1 0.000013889 -0.000001279 -0.000017082 9 1 0.000013896 0.000001278 -0.000017094 10 1 -0.000023967 0.000001771 0.000029450 11 6 0.000448849 0.000015854 -0.000651524 12 1 0.000038840 0.000001817 -0.000061215 13 1 0.000044511 0.000003336 -0.000063784 14 6 0.000448849 -0.000015853 -0.000651525 15 1 0.000038839 -0.000001817 -0.000061214 16 1 0.000044511 -0.000003336 -0.000063784 17 16 -0.000726196 -0.000000028 0.001303628 18 8 -0.000960920 0.000000022 0.000810489 19 8 -0.000107419 0.000000006 0.000269199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303628 RMS 0.000320630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32813 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877186 0.729117 0.501185 2 6 0 1.895920 1.416558 -0.113810 3 6 0 0.793298 0.744233 -0.822369 4 6 0 0.793298 -0.744233 -0.822369 5 6 0 1.895920 -1.416557 -0.113810 6 6 0 2.877186 -0.729117 0.501184 7 1 0 3.694373 1.229144 1.019572 8 1 0 1.879867 2.506730 -0.116255 9 1 0 1.879867 -2.506729 -0.116256 10 1 0 3.694373 -1.229144 1.019572 11 6 0 -0.160576 -1.472091 -1.428170 12 1 0 -0.171333 -2.552592 -1.427314 13 1 0 -0.982870 -1.049367 -1.989005 14 6 0 -0.160577 1.472091 -1.428169 15 1 0 -0.171334 2.552593 -1.427313 16 1 0 -0.982871 1.049368 -1.989004 17 16 0 -1.975161 -0.000001 0.635274 18 8 0 -1.570083 0.000001 1.979608 19 8 0 -3.150111 0.000001 -0.137133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 1.089287 2.134037 3.470464 3.962726 3.393924 8 H 2.129738 1.090293 2.187607 3.499712 3.923321 9 H 3.441886 3.923321 3.499712 2.187607 1.090293 10 H 2.184332 3.393924 3.962726 3.470464 2.134037 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 H 4.876699 4.664009 3.487912 2.136969 2.699890 13 H 4.925859 4.229016 2.780794 2.146840 3.455231 14 C 3.674564 2.441271 1.344116 2.487762 3.781667 15 H 4.041985 2.699890 2.136969 3.487912 4.664009 16 H 4.604741 3.455231 2.146840 2.780794 4.229016 17 S 4.908652 4.189634 3.216049 3.216049 4.189633 18 O 4.742947 4.289779 3.740391 3.740391 4.289780 19 O 6.104701 5.241145 4.071106 4.071107 5.241146 6 7 8 9 10 6 C 0.000000 7 H 2.184332 0.000000 8 H 3.441886 2.492942 0.000000 9 H 2.129738 4.305727 5.013459 0.000000 10 H 1.089287 2.458287 4.305727 2.492942 0.000000 11 C 3.674564 5.305539 4.659993 2.637235 4.572866 12 H 4.041985 5.935694 5.614538 2.434831 4.762610 13 H 4.604741 6.009971 4.934398 3.718381 5.564213 14 C 4.218498 4.572866 2.637235 4.659993 5.305539 15 H 4.876699 4.762610 2.434831 5.614538 5.935694 16 H 4.925859 5.564213 3.718381 4.934398 6.009971 17 S 4.908652 5.813957 4.659371 4.659370 5.813957 18 O 4.742948 5.490624 4.751682 4.751683 5.490625 19 O 6.104701 7.049519 5.620035 5.620037 7.049520 11 12 13 14 15 11 C 0.000000 12 H 1.080556 0.000000 13 H 1.081387 1.798270 0.000000 14 C 2.944181 4.024698 2.710803 0.000000 15 H 4.024698 5.105185 3.734729 1.080556 0.000000 16 H 2.710803 3.734729 2.098735 1.081387 1.798270 17 S 3.117301 3.744835 2.995439 3.117302 3.744836 18 O 3.970732 4.480999 4.146792 3.970730 4.480997 19 O 3.573675 4.129579 3.037687 3.573673 4.129576 16 17 18 19 16 H 0.000000 17 S 2.995439 0.000000 18 O 4.146791 1.404037 0.000000 19 O 3.037685 1.406101 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119668 0.6149655 0.6141796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541740099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938175731E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064385 0.000007862 0.000132708 2 6 0.000134225 -0.000010324 -0.000144228 3 6 0.000289142 0.000005132 -0.000398118 4 6 0.000289147 -0.000005131 -0.000398132 5 6 0.000134239 0.000010322 -0.000144244 6 6 -0.000064393 -0.000007861 0.000132721 7 1 -0.000022078 -0.000001673 0.000026518 8 1 0.000012924 -0.000001202 -0.000015705 9 1 0.000012915 0.000001202 -0.000015692 10 1 -0.000022087 0.000001673 0.000026536 11 6 0.000427514 0.000013960 -0.000612903 12 1 0.000036937 0.000001544 -0.000057117 13 1 0.000042965 0.000002720 -0.000060752 14 6 0.000427511 -0.000013961 -0.000612899 15 1 0.000036937 -0.000001543 -0.000057117 16 1 0.000042964 -0.000002720 -0.000060751 17 16 -0.000698649 0.000000008 0.001245711 18 8 -0.000924947 -0.000000010 0.000769927 19 8 -0.000090881 0.000000003 0.000243535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245711 RMS 0.000304998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509704 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57243 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876203 0.729123 0.503728 2 6 0 1.898305 1.416561 -0.116599 3 6 0 0.798715 0.744229 -0.829871 4 6 0 0.798715 -0.744229 -0.829871 5 6 0 1.898305 -1.416561 -0.116599 6 6 0 2.876203 -0.729123 0.503728 7 1 0 3.690780 1.229133 1.026214 8 1 0 1.882669 2.506733 -0.119773 9 1 0 1.882669 -2.506733 -0.119772 10 1 0 3.690779 -1.229133 1.026215 11 6 0 -0.152558 -1.471925 -1.439834 12 1 0 -0.163094 -2.552384 -1.440087 13 1 0 -0.973494 -1.048555 -2.002132 14 6 0 -0.152559 1.471926 -1.439833 15 1 0 -0.163094 2.552384 -1.440085 16 1 0 -0.973495 1.048555 -2.002131 17 16 0 -1.980137 -0.000001 0.644033 18 8 0 -1.583183 0.000000 1.990822 19 8 0 -3.151450 0.000001 -0.133859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 1.089282 2.134037 3.470478 3.962732 3.393919 8 H 2.129733 1.090289 2.187606 3.499707 3.923327 9 H 3.441894 3.923327 3.499707 2.187606 1.090289 10 H 2.184329 3.393919 3.962732 3.470478 2.134037 11 C 4.218465 3.781580 2.487632 1.344068 2.441322 12 H 4.876887 4.664066 3.487850 2.137023 2.700199 13 H 4.925409 4.228388 2.780107 2.146518 3.455126 14 C 3.674586 2.441322 1.344068 2.487632 3.781580 15 H 4.042279 2.700199 2.137023 3.487850 4.664066 16 H 4.604514 3.455126 2.146518 2.780107 4.228388 17 S 4.912774 4.198514 3.232381 3.232381 4.198513 18 O 4.757015 4.309132 3.766114 3.766115 4.309133 19 O 6.104976 5.244708 4.079474 4.079475 5.244709 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.441894 2.492953 0.000000 9 H 2.129733 4.305722 5.013467 0.000000 10 H 1.089282 2.458265 4.305722 2.492953 0.000000 11 C 3.674586 5.305502 4.659875 2.637336 4.572919 12 H 4.042279 5.935895 5.614539 2.435253 4.762979 13 H 4.604514 6.009509 4.933662 3.718499 5.564076 14 C 4.218465 4.572919 2.637336 4.659875 5.305502 15 H 4.876887 4.762979 2.435253 5.614539 5.935895 16 H 4.925409 5.564076 3.718499 4.933662 6.009509 17 S 4.912774 5.815164 4.667803 4.667802 5.815163 18 O 4.757015 5.500537 4.769743 4.769743 5.500537 19 O 6.104977 7.047881 5.623723 5.623723 7.047881 11 12 13 14 15 11 C 0.000000 12 H 1.080510 0.000000 13 H 1.081369 1.798374 0.000000 14 C 2.943851 4.024323 2.709786 0.000000 15 H 4.024323 5.104768 3.733551 1.080510 0.000000 16 H 2.709786 3.733551 2.097110 1.081369 1.798374 17 S 3.138328 3.762959 3.019103 3.138329 3.762959 18 O 3.997830 4.505824 4.173113 3.997829 4.505822 19 O 3.586849 4.141398 3.055062 3.586847 4.141395 16 17 18 19 16 H 0.000000 17 S 3.019103 0.000000 18 O 4.173111 1.404070 0.000000 19 O 3.055060 1.406090 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017258 0.6127040 0.6119718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551169299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297357189E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056902 0.000007291 0.000117762 2 6 0.000127177 -0.000009939 -0.000136148 3 6 0.000274587 0.000005165 -0.000375433 4 6 0.000274584 -0.000005168 -0.000375423 5 6 0.000127162 0.000009941 -0.000136130 6 6 -0.000056892 -0.000007291 0.000117747 7 1 -0.000020401 -0.000001579 0.000024003 8 1 0.000012070 -0.000001131 -0.000014498 9 1 0.000012079 0.000001131 -0.000014512 10 1 -0.000020392 0.000001580 0.000023983 11 6 0.000408420 0.000012469 -0.000578560 12 1 0.000035234 0.000001322 -0.000053519 13 1 0.000041567 0.000002221 -0.000057935 14 6 0.000408421 -0.000012468 -0.000578563 15 1 0.000035234 -0.000001322 -0.000053520 16 1 0.000041566 -0.000002221 -0.000057934 17 16 -0.000673927 -0.000000026 0.001193494 18 8 -0.000893083 0.000000020 0.000733405 19 8 -0.000076504 0.000000006 0.000221782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193494 RMS 0.000291104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81674 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875302 0.729129 0.506106 2 6 0 1.900689 1.416562 -0.119363 3 6 0 0.804127 0.744224 -0.837300 4 6 0 0.804128 -0.744223 -0.837301 5 6 0 1.900689 -1.416562 -0.119363 6 6 0 2.875303 -0.729129 0.506106 7 1 0 3.687316 1.229123 1.032570 8 1 0 1.885432 2.506734 -0.123189 9 1 0 1.885432 -2.506734 -0.123190 10 1 0 3.687316 -1.229122 1.032569 11 6 0 -0.144520 -1.471783 -1.451405 12 1 0 -0.154843 -2.552200 -1.452664 13 1 0 -0.964015 -1.047827 -2.015329 14 6 0 -0.144521 1.471783 -1.451404 15 1 0 -0.154844 2.552200 -1.452662 16 1 0 -0.964016 1.047827 -2.015329 17 16 0 -1.985170 -0.000001 0.652843 18 8 0 -1.596460 0.000001 2.002065 19 8 0 -3.152665 0.000001 -0.130743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 1.089277 2.134039 3.470492 3.962737 3.393911 8 H 2.129727 1.090285 2.187605 3.499700 3.923328 9 H 3.441898 3.923328 3.499699 2.187605 1.090285 10 H 2.184326 3.393911 3.962737 3.470492 2.134039 11 C 4.218435 3.781501 2.487517 1.344024 2.441365 12 H 4.877057 4.664116 3.487794 2.137072 2.700477 13 H 4.924995 4.227817 2.779483 2.146219 3.455023 14 C 3.674604 2.441365 1.344024 2.487517 3.781501 15 H 4.042543 2.700477 2.137072 3.487794 4.664116 16 H 4.604299 3.455023 2.146219 2.779483 4.227817 17 S 4.917047 4.207475 3.248781 3.248780 4.207475 18 O 4.771392 4.328643 3.791923 3.791924 4.328644 19 O 6.105211 5.248158 4.087701 4.087702 5.248159 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441898 2.492962 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458245 4.305716 2.492962 0.000000 11 C 3.674604 5.305468 4.659770 2.637420 4.572962 12 H 4.042543 5.936074 5.614538 2.435629 4.763308 13 H 4.604299 6.009083 4.932996 3.718595 5.563941 14 C 4.218435 4.572962 2.637420 4.659770 5.305468 15 H 4.877057 4.763308 2.435629 5.614538 5.936074 16 H 4.924995 5.563941 3.718595 4.932996 6.009083 17 S 4.917047 5.816531 4.676270 4.676269 5.816531 18 O 4.771393 5.510803 4.787900 4.787902 5.510804 19 O 6.105212 7.046232 5.627272 5.627274 7.046233 11 12 13 14 15 11 C 0.000000 12 H 1.080467 0.000000 13 H 1.081352 1.798469 0.000000 14 C 2.943566 4.023996 2.708878 0.000000 15 H 4.023996 5.104400 3.732499 1.080467 0.000000 16 H 2.708878 3.732499 2.095655 1.081352 1.798469 17 S 3.159429 3.781133 3.042998 3.159430 3.781134 18 O 4.025014 4.530689 4.199689 4.025012 4.530686 19 O 3.599894 4.153088 3.072426 3.599892 4.153086 16 17 18 19 16 H 0.000000 17 S 3.042998 0.000000 18 O 4.199688 1.404100 0.000000 19 O 3.072424 1.406077 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916653 0.6111964 0.6089787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574507585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593270393E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050327 0.000006804 0.000104792 2 6 0.000121040 -0.000009569 -0.000129140 3 6 0.000261691 0.000005190 -0.000355367 4 6 0.000261692 -0.000005188 -0.000355376 5 6 0.000121059 0.000009567 -0.000129161 6 6 -0.000050337 -0.000006804 0.000104805 7 1 -0.000018904 -0.000001497 0.000021789 8 1 0.000011352 -0.000001067 -0.000013504 9 1 0.000011343 0.000001067 -0.000013491 10 1 -0.000018912 0.000001496 0.000021808 11 6 0.000391265 0.000011295 -0.000547921 12 1 0.000033697 0.000001144 -0.000050339 13 1 0.000040288 0.000001817 -0.000055316 14 6 0.000391262 -0.000011296 -0.000547916 15 1 0.000033696 -0.000001144 -0.000050337 16 1 0.000040290 -0.000001817 -0.000055318 17 16 -0.000651452 0.000000008 0.001146208 18 8 -0.000864766 -0.000000011 0.000700340 19 8 -0.000063975 0.000000004 0.000203444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146208 RMS 0.000278700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06104 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874479 0.729134 0.508330 2 6 0 1.903074 1.416561 -0.122108 3 6 0 0.809537 0.744217 -0.844662 4 6 0 0.809537 -0.744217 -0.844662 5 6 0 1.903074 -1.416561 -0.122108 6 6 0 2.874479 -0.729133 0.508330 7 1 0 3.683975 1.229113 1.038659 8 1 0 1.888163 2.506731 -0.126522 9 1 0 1.888163 -2.506731 -0.126522 10 1 0 3.683975 -1.229113 1.038660 11 6 0 -0.136465 -1.471659 -1.462884 12 1 0 -0.146587 -2.552037 -1.465055 13 1 0 -0.954444 -1.047174 -2.028578 14 6 0 -0.136466 1.471659 -1.462883 15 1 0 -0.146588 2.552037 -1.465054 16 1 0 -0.954445 1.047174 -2.028577 17 16 0 -1.990254 -0.000001 0.661696 18 8 0 -1.609912 0.000001 2.013330 19 8 0 -3.153766 0.000001 -0.127769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 1.089271 2.134040 3.470507 3.962742 3.393904 8 H 2.129721 1.090281 2.187605 3.499689 3.923323 9 H 3.441900 3.923323 3.499689 2.187605 1.090281 10 H 2.184322 3.393904 3.962742 3.470507 2.134040 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 H 4.877209 4.664159 3.487743 2.137117 2.700726 13 H 4.924614 4.227295 2.778915 2.145942 3.454921 14 C 3.674618 2.441400 1.343983 2.487414 3.781430 15 H 4.042779 2.700726 2.137117 3.487743 4.664159 16 H 4.604097 3.454921 2.145942 2.778915 4.227295 17 S 4.921462 4.216515 3.265241 3.265241 4.216514 18 O 4.786066 4.348311 3.817815 3.817815 4.348312 19 O 6.105408 5.251505 4.095798 4.095799 5.251506 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441900 2.492970 0.000000 9 H 2.129721 4.305708 5.013463 0.000000 10 H 1.089271 2.458226 4.305708 2.492970 0.000000 11 C 3.674618 5.305436 4.659675 2.637490 4.572998 12 H 4.042779 5.936235 5.614536 2.435966 4.763603 13 H 4.604096 6.008690 4.932390 3.718674 5.563810 14 C 4.218407 4.572998 2.637490 4.659675 5.305436 15 H 4.877209 4.763603 2.435966 5.614536 5.936235 16 H 4.924614 5.563810 3.718674 4.932390 6.008690 17 S 4.921461 5.818049 4.684774 4.684773 5.818048 18 O 4.786066 5.521408 4.806162 4.806163 5.521408 19 O 6.105408 7.044571 5.630697 5.630698 7.044571 11 12 13 14 15 11 C 0.000000 12 H 1.080427 0.000000 13 H 1.081336 1.798556 0.000000 14 C 2.943319 4.023709 2.708065 0.000000 15 H 4.023709 5.104073 3.731556 1.080427 0.000000 16 H 2.708066 3.731556 2.094348 1.081336 1.798556 17 S 3.180589 3.799351 3.067091 3.180590 3.799351 18 O 4.052270 4.555588 4.226492 4.052268 4.555586 19 O 3.612814 4.164656 3.089768 3.612812 4.164653 16 17 18 19 16 H 0.000000 17 S 3.067090 0.000000 18 O 4.226490 1.404127 0.000000 19 O 3.089766 1.406065 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817884 0.6096573 0.6059872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612815529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832716773E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044634 0.000006364 0.000093603 2 6 0.000115724 -0.000009215 -0.000123157 3 6 0.000250261 0.000005187 -0.000337584 4 6 0.000250260 -0.000005189 -0.000337575 5 6 0.000115707 0.000009216 -0.000123139 6 6 -0.000044625 -0.000006364 0.000093590 7 1 -0.000017608 -0.000001420 0.000019905 8 1 0.000010720 -0.000001013 -0.000012635 9 1 0.000010728 0.000001013 -0.000012648 10 1 -0.000017600 0.000001420 0.000019888 11 6 0.000375707 0.000010369 -0.000520412 12 1 0.000032302 0.000001000 -0.000047510 13 1 0.000039111 0.000001487 -0.000052875 14 6 0.000375708 -0.000010368 -0.000520414 15 1 0.000032303 -0.000001000 -0.000047512 16 1 0.000039108 -0.000001487 -0.000052871 17 16 -0.000630752 -0.000000026 0.001103150 18 8 -0.000839407 0.000000020 0.000670210 19 8 -0.000053014 0.000000006 0.000187985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103150 RMS 0.000267550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653600 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30534 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873727 0.729138 0.510412 2 6 0 1.905463 1.416558 -0.124841 3 6 0 0.814945 0.744210 -0.851961 4 6 0 0.814945 -0.744210 -0.851961 5 6 0 1.905464 -1.416557 -0.124841 6 6 0 2.873728 -0.729138 0.510412 7 1 0 3.680745 1.229104 1.044506 8 1 0 1.890868 2.506727 -0.129784 9 1 0 1.890869 -2.506726 -0.129785 10 1 0 3.680746 -1.229104 1.044505 11 6 0 -0.128398 -1.471551 -1.474271 12 1 0 -0.138329 -2.551890 -1.477270 13 1 0 -0.944794 -1.046584 -2.041858 14 6 0 -0.128399 1.471551 -1.474270 15 1 0 -0.138330 2.551891 -1.477269 16 1 0 -0.944794 1.046584 -2.041857 17 16 0 -1.995383 -0.000002 0.670586 18 8 0 -1.623535 0.000001 2.024609 19 8 0 -3.154759 0.000002 -0.124919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470522 3.962747 3.393895 8 H 2.129715 1.090278 2.187605 3.499677 3.923314 9 H 3.441901 3.923314 3.499677 2.187605 1.090278 10 H 2.184318 3.393895 3.962747 3.470522 2.134042 11 C 4.218383 3.781366 2.487320 1.343946 2.441430 12 H 4.877347 4.664197 3.487696 2.137159 2.700950 13 H 4.924264 4.226818 2.778395 2.145685 3.454823 14 C 3.674629 2.441430 1.343946 2.487320 3.781366 15 H 4.042993 2.700950 2.137159 3.487696 4.664197 16 H 4.603907 3.454823 2.145685 2.778395 4.226818 17 S 4.926006 4.225629 3.281759 3.281759 4.225628 18 O 4.801021 4.368134 3.843786 3.843786 4.368135 19 O 6.105566 5.254758 4.103777 4.103778 5.254759 6 7 8 9 10 6 C 0.000000 7 H 2.184318 0.000000 8 H 3.441901 2.492977 0.000000 9 H 2.129715 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305699 2.492977 0.000000 11 C 3.674629 5.305407 4.659589 2.637550 4.573028 12 H 4.042993 5.936380 5.614532 2.436267 4.763869 13 H 4.603907 6.008328 4.931838 3.718739 5.563683 14 C 4.218383 4.573028 2.637550 4.659589 5.305407 15 H 4.877347 4.763869 2.436267 5.614532 5.936380 16 H 4.924264 5.563683 3.718739 4.931838 6.008328 17 S 4.926005 5.819703 4.693317 4.693316 5.819703 18 O 4.801022 5.532331 4.824533 4.824535 5.532332 19 O 6.105566 7.042895 5.634008 5.634010 7.042896 11 12 13 14 15 11 C 0.000000 12 H 1.080389 0.000000 13 H 1.081320 1.798636 0.000000 14 C 2.943102 4.023455 2.707335 0.000000 15 H 4.023455 5.103781 3.730706 1.080389 0.000000 16 H 2.707335 3.730706 2.093169 1.081320 1.798636 17 S 3.201796 3.817600 3.091347 3.201797 3.817601 18 O 4.079590 4.580518 4.253491 4.079588 4.580515 19 O 3.625614 4.176106 3.107080 3.625612 4.176103 16 17 18 19 16 H 0.000000 17 S 3.091347 0.000000 18 O 4.253489 1.404154 0.000000 19 O 3.107078 1.406052 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720969 0.6080875 0.6029982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667107173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021394633E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039704 0.000006005 0.000083858 2 6 0.000111045 -0.000008892 -0.000117922 3 6 0.000240025 0.000005180 -0.000321691 4 6 0.000240028 -0.000005178 -0.000321702 5 6 0.000111062 0.000008890 -0.000117940 6 6 -0.000039716 -0.000006005 0.000083875 7 1 -0.000016457 -0.000001357 0.000018229 8 1 0.000010191 -0.000000965 -0.000011924 9 1 0.000010182 0.000000965 -0.000011911 10 1 -0.000016466 0.000001356 0.000018248 11 6 0.000361497 0.000009633 -0.000495547 12 1 0.000031024 0.000000885 -0.000044982 13 1 0.000038003 0.000001223 -0.000050583 14 6 0.000361492 -0.000009634 -0.000495541 15 1 0.000031023 -0.000000885 -0.000044981 16 1 0.000038004 -0.000001223 -0.000050585 17 16 -0.000611447 -0.000000002 0.001063681 18 8 -0.000816450 -0.000000006 0.000642519 19 8 -0.000043337 0.000000009 0.000174898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063681 RMS 0.000257441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738474 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54965 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873041 0.729141 0.512363 2 6 0 1.907860 1.416553 -0.127566 3 6 0 0.820354 0.744202 -0.859203 4 6 0 0.820354 -0.744202 -0.859204 5 6 0 1.907860 -1.416552 -0.127565 6 6 0 2.873041 -0.729141 0.512363 7 1 0 3.677617 1.229096 1.050129 8 1 0 1.893556 2.506720 -0.132992 9 1 0 1.893556 -2.506720 -0.132991 10 1 0 3.677617 -1.229096 1.050130 11 6 0 -0.120322 -1.471455 -1.485565 12 1 0 -0.130074 -2.551759 -1.489317 13 1 0 -0.935075 -1.046049 -2.055154 14 6 0 -0.120323 1.471455 -1.485564 15 1 0 -0.130075 2.551759 -1.489316 16 1 0 -0.935076 1.046050 -2.055152 17 16 0 -2.000551 -0.000002 0.679508 18 8 0 -1.637325 0.000001 2.035896 19 8 0 -3.155649 0.000002 -0.122176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438255 2.833105 2.527216 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 1.089261 2.134044 3.470536 3.962752 3.393886 8 H 2.129709 1.090275 2.187605 3.499663 3.923302 9 H 3.441899 3.923302 3.499663 2.187605 1.090275 10 H 2.184314 3.393886 3.962752 3.470536 2.134044 11 C 4.218361 3.781306 2.487235 1.343912 2.441454 12 H 4.877472 4.664229 3.487652 2.137199 2.701154 13 H 4.923941 4.226379 2.777918 2.145447 3.454728 14 C 3.674639 2.441454 1.343912 2.487235 3.781306 15 H 4.043187 2.701154 2.137199 3.487652 4.664229 16 H 4.603729 3.454728 2.145447 2.777918 4.226379 17 S 4.930668 4.234816 3.298329 3.298329 4.234815 18 O 4.816243 4.388111 3.869835 3.869836 4.388111 19 O 6.105685 5.257924 4.111648 4.111648 5.257925 6 7 8 9 10 6 C 0.000000 7 H 2.184314 0.000000 8 H 3.441899 2.492984 0.000000 9 H 2.129709 4.305690 5.013439 0.000000 10 H 1.089261 2.458191 4.305690 2.492984 0.000000 11 C 3.674639 5.305381 4.659510 2.637600 4.573054 12 H 4.043187 5.936511 5.614526 2.436540 4.764109 13 H 4.603729 6.007994 4.931332 3.718793 5.563561 14 C 4.218361 4.573054 2.637600 4.659510 5.305381 15 H 4.877472 4.764109 2.436540 5.614526 5.936511 16 H 4.923941 5.563561 3.718793 4.931332 6.007994 17 S 4.930667 5.821480 4.701901 4.701899 5.821479 18 O 4.816243 5.543557 4.843019 4.843020 5.543556 19 O 6.105686 7.041200 5.637218 5.637219 7.041200 11 12 13 14 15 11 C 0.000000 12 H 1.080354 0.000000 13 H 1.081306 1.798710 0.000000 14 C 2.942910 4.023227 2.706674 0.000000 15 H 4.023227 5.103518 3.729936 1.080354 0.000000 16 H 2.706674 3.729936 2.092099 1.081306 1.798710 17 S 3.223038 3.835877 3.115739 3.223038 3.835877 18 O 4.106966 4.605476 4.280662 4.106964 4.605474 19 O 3.638299 4.187441 3.124352 3.638297 4.187437 16 17 18 19 16 H 0.000000 17 S 3.115738 0.000000 18 O 4.280660 1.404180 0.000000 19 O 3.124349 1.406041 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625917 0.6064878 0.6000132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738365368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163979747E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035472 0.000005680 0.000075388 2 6 0.000106925 -0.000008596 -0.000113385 3 6 0.000230794 0.000005148 -0.000307386 4 6 0.000230795 -0.000005152 -0.000307380 5 6 0.000106907 0.000008599 -0.000113366 6 6 -0.000035462 -0.000005680 0.000075373 7 1 -0.000015468 -0.000001296 0.000016793 8 1 0.000009714 -0.000000925 -0.000011293 9 1 0.000009723 0.000000924 -0.000011306 10 1 -0.000015459 0.000001297 0.000016775 11 6 0.000348351 0.000009049 -0.000472854 12 1 0.000029837 0.000000792 -0.000042693 13 1 0.000036955 0.000001008 -0.000048432 14 6 0.000348352 -0.000009048 -0.000472857 15 1 0.000029838 -0.000000792 -0.000042693 16 1 0.000036954 -0.000001007 -0.000048430 17 16 -0.000593199 -0.000000035 0.001027180 18 8 -0.000795396 0.000000024 0.000616829 19 8 -0.000034691 0.000000012 0.000163736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027180 RMS 0.000248177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843377 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79395 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872414 0.729144 0.514195 2 6 0 1.910264 1.416546 -0.130287 3 6 0 0.825766 0.744193 -0.866393 4 6 0 0.825766 -0.744193 -0.866394 5 6 0 1.910265 -1.416546 -0.130288 6 6 0 2.872415 -0.729144 0.514194 7 1 0 3.674579 1.229088 1.055550 8 1 0 1.896231 2.506712 -0.136154 9 1 0 1.896232 -2.506711 -0.136155 10 1 0 3.674579 -1.229088 1.055549 11 6 0 -0.112241 -1.471369 -1.496768 12 1 0 -0.121826 -2.551639 -1.501205 13 1 0 -0.925300 -1.045561 -2.068448 14 6 0 -0.112242 1.471369 -1.496767 15 1 0 -0.121827 2.551639 -1.501203 16 1 0 -0.925300 1.045561 -2.068447 17 16 0 -2.005752 -0.000002 0.688456 18 8 0 -1.651277 0.000002 2.047186 19 8 0 -3.156440 0.000002 -0.119528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 1.089256 2.134047 3.470551 3.962757 3.393876 8 H 2.129703 1.090271 2.187605 3.499647 3.923287 9 H 3.441896 3.923287 3.499647 2.187605 1.090271 10 H 2.184309 3.393876 3.962757 3.470551 2.134047 11 C 4.218340 3.781250 2.487156 1.343880 2.441476 12 H 4.877586 4.664257 3.487610 2.137235 2.701340 13 H 4.923642 4.225975 2.777479 2.145224 3.454637 14 C 3.674648 2.441476 1.343880 2.487156 3.781250 15 H 4.043364 2.701340 2.137235 3.487610 4.664257 16 H 4.603563 3.454637 2.145224 2.777479 4.225975 17 S 4.935436 4.244070 3.314947 3.314947 4.244069 18 O 4.831718 4.408239 3.895961 3.895962 4.408240 19 O 6.105763 5.261008 4.119416 4.119417 5.261009 6 7 8 9 10 6 C 0.000000 7 H 2.184309 0.000000 8 H 3.441896 2.492991 0.000000 9 H 2.129703 4.305680 5.013423 0.000000 10 H 1.089256 2.458176 4.305680 2.492991 0.000000 11 C 3.674648 5.305356 4.659437 2.637644 4.573077 12 H 4.043364 5.936630 5.614519 2.436788 4.764328 13 H 4.603563 6.007685 4.930866 3.718838 5.563446 14 C 4.218340 4.573077 2.637644 4.659437 5.305356 15 H 4.877586 4.764328 2.436788 5.614519 5.936630 16 H 4.923642 5.563446 3.718838 4.930866 6.007685 17 S 4.935435 5.823364 4.710527 4.710526 5.823364 18 O 4.831718 5.555064 4.861624 4.861626 5.555065 19 O 6.105763 7.039480 5.640333 5.640335 7.039481 11 12 13 14 15 11 C 0.000000 12 H 1.080321 0.000000 13 H 1.081293 1.798778 0.000000 14 C 2.942738 4.023022 2.706071 0.000000 15 H 4.023022 5.103277 3.729234 1.080321 0.000000 16 H 2.706071 3.729234 2.091123 1.081293 1.798778 17 S 3.244304 3.854172 3.140238 3.244305 3.854173 18 O 4.134390 4.630461 4.307980 4.134387 4.630458 19 O 3.650872 4.198664 3.141572 3.650870 4.198661 16 17 18 19 16 H 0.000000 17 S 3.140238 0.000000 18 O 4.307978 1.404208 0.000000 19 O 3.141570 1.406031 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532729 0.6048593 0.5970332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827501657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264243949E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031820 0.000005419 0.000067903 2 6 0.000103210 -0.000008329 -0.000109319 3 6 0.000222322 0.000005126 -0.000294325 4 6 0.000222321 -0.000005123 -0.000294330 5 6 0.000103226 0.000008327 -0.000109336 6 6 -0.000031828 -0.000005420 0.000067913 7 1 -0.000014580 -0.000001246 0.000015486 8 1 0.000009317 -0.000000889 -0.000010776 9 1 0.000009309 0.000000889 -0.000010763 10 1 -0.000014588 0.000001246 0.000015502 11 6 0.000336073 0.000008582 -0.000451948 12 1 0.000028732 0.000000718 -0.000040614 13 1 0.000035937 0.000000832 -0.000046382 14 6 0.000336068 -0.000008583 -0.000451939 15 1 0.000028731 -0.000000718 -0.000040613 16 1 0.000035939 -0.000000832 -0.000046384 17 16 -0.000575715 -0.000000003 0.000993092 18 8 -0.000775806 -0.000000005 0.000592727 19 8 -0.000026848 0.000000009 0.000154104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993092 RMS 0.000239585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971780 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03825 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871841 0.729147 0.515915 2 6 0 1.912679 1.416539 -0.133012 3 6 0 0.831181 0.744184 -0.873536 4 6 0 0.831181 -0.744184 -0.873537 5 6 0 1.912679 -1.416539 -0.133012 6 6 0 2.871841 -0.729147 0.515915 7 1 0 3.671622 1.229080 1.060785 8 1 0 1.898900 2.506702 -0.139287 9 1 0 1.898899 -2.506702 -0.139286 10 1 0 3.671622 -1.229080 1.060785 11 6 0 -0.104157 -1.471291 -1.507881 12 1 0 -0.113587 -2.551528 -1.512942 13 1 0 -0.915478 -1.045113 -2.081727 14 6 0 -0.104158 1.471291 -1.507880 15 1 0 -0.113588 2.551528 -1.512940 16 1 0 -0.915479 1.045113 -2.081725 17 16 0 -2.010980 -0.000002 0.697428 18 8 0 -1.665390 0.000001 2.058474 19 8 0 -3.157133 0.000002 -0.116964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 1.089250 2.134050 3.470566 3.962761 3.393867 8 H 2.129697 1.090268 2.187605 3.499629 3.923270 9 H 3.441892 3.923270 3.499629 2.187605 1.090268 10 H 2.184304 3.393867 3.962761 3.470566 2.134050 11 C 4.218322 3.781198 2.487082 1.343851 2.441494 12 H 4.877691 4.664281 3.487570 2.137269 2.701511 13 H 4.923365 4.225600 2.777071 2.145017 3.454551 14 C 3.674656 2.441494 1.343851 2.487082 3.781198 15 H 4.043528 2.701511 2.137269 3.487570 4.664281 16 H 4.603408 3.454551 2.145017 2.777071 4.225600 17 S 4.940298 4.253390 3.331609 3.331609 4.253388 18 O 4.847433 4.428518 3.922163 3.922164 4.428518 19 O 6.105794 5.264013 4.127089 4.127090 5.264014 6 7 8 9 10 6 C 0.000000 7 H 2.184304 0.000000 8 H 3.441892 2.492997 0.000000 9 H 2.129697 4.305669 5.013404 0.000000 10 H 1.089250 2.458161 4.305669 2.492997 0.000000 11 C 3.674656 5.305333 4.659369 2.637682 4.573097 12 H 4.043528 5.936740 5.614510 2.437015 4.764530 13 H 4.603408 6.007397 4.930434 3.718876 5.563336 14 C 4.218322 4.573097 2.637682 4.659369 5.305333 15 H 4.877691 4.764530 2.437015 5.614510 5.936740 16 H 4.923365 5.563336 3.718876 4.930434 6.007397 17 S 4.940298 5.825345 4.719197 4.719194 5.825343 18 O 4.847433 5.566841 4.880355 4.880356 5.566841 19 O 6.105795 7.037729 5.643360 5.643362 7.037729 11 12 13 14 15 11 C 0.000000 12 H 1.080290 0.000000 13 H 1.081281 1.798842 0.000000 14 C 2.942582 4.022833 2.705518 0.000000 15 H 4.022833 5.103056 3.728588 1.080290 0.000000 16 H 2.705518 3.728588 2.090225 1.081281 1.798842 17 S 3.265586 3.872482 3.164820 3.265587 3.872483 18 O 4.161855 4.655470 4.335424 4.161853 4.655467 19 O 3.663334 4.209778 3.158731 3.663331 4.209774 16 17 18 19 16 H 0.000000 17 S 3.164819 0.000000 18 O 4.335421 1.404237 0.000000 19 O 3.158727 1.406024 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441400 0.6032031 0.5940594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935381921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325156273E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028667 0.000005180 0.000061281 2 6 0.000099847 -0.000008081 -0.000105698 3 6 0.000214461 0.000005068 -0.000282277 4 6 0.000214462 -0.000005072 -0.000282274 5 6 0.000099832 0.000008083 -0.000105684 6 6 -0.000028659 -0.000005179 0.000061270 7 1 -0.000013809 -0.000001202 0.000014348 8 1 0.000008944 -0.000000859 -0.000010297 9 1 0.000008953 0.000000859 -0.000010310 10 1 -0.000013802 0.000001203 0.000014333 11 6 0.000324414 0.000008195 -0.000432432 12 1 0.000027686 0.000000659 -0.000038695 13 1 0.000034945 0.000000690 -0.000044432 14 6 0.000324416 -0.000008194 -0.000432437 15 1 0.000027687 -0.000000659 -0.000038696 16 1 0.000034944 -0.000000689 -0.000044430 17 16 -0.000558771 -0.000000030 0.000960921 18 8 -0.000757283 0.000000021 0.000569857 19 8 -0.000019599 0.000000009 0.000145653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960921 RMS 0.000231514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120593 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28256 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871316 0.729149 0.517533 2 6 0 1.915105 1.416531 -0.135741 3 6 0 0.836600 0.744174 -0.880636 4 6 0 0.836601 -0.744174 -0.880636 5 6 0 1.915106 -1.416531 -0.135742 6 6 0 2.871316 -0.729149 0.517533 7 1 0 3.668737 1.229073 1.065850 8 1 0 1.901565 2.506692 -0.142396 9 1 0 1.901565 -2.506692 -0.142397 10 1 0 3.668737 -1.229073 1.065849 11 6 0 -0.096074 -1.471218 -1.518905 12 1 0 -0.105362 -2.551425 -1.524535 13 1 0 -0.905620 -1.044697 -2.094977 14 6 0 -0.096075 1.471219 -1.518904 15 1 0 -0.105363 2.551425 -1.524533 16 1 0 -0.905621 1.044698 -2.094976 17 16 0 -2.016231 -0.000002 0.706420 18 8 0 -1.679661 0.000002 2.069757 19 8 0 -3.157730 0.000002 -0.114475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 1.089245 2.134053 3.470580 3.962765 3.393857 8 H 2.129691 1.090265 2.187605 3.499610 3.923252 9 H 3.441887 3.923252 3.499610 2.187605 1.090265 10 H 2.184299 3.393857 3.962765 3.470580 2.134053 11 C 4.218305 3.781148 2.487013 1.343824 2.441511 12 H 4.877788 4.664301 3.487530 2.137301 2.701670 13 H 4.923107 4.225250 2.776692 2.144824 3.454469 14 C 3.674664 2.441511 1.343824 2.487013 3.781148 15 H 4.043679 2.701670 2.137301 3.487530 4.664301 16 H 4.603262 3.454469 2.144824 2.776692 4.225250 17 S 4.945246 4.262770 3.348312 3.348311 4.262769 18 O 4.863378 4.448946 3.948440 3.948441 4.448948 19 O 6.105775 5.266941 4.134666 4.134668 5.266942 6 7 8 9 10 6 C 0.000000 7 H 2.184299 0.000000 8 H 3.441887 2.493003 0.000000 9 H 2.129691 4.305658 5.013384 0.000000 10 H 1.089245 2.458146 4.305658 2.493003 0.000000 11 C 3.674664 5.305312 4.659304 2.637716 4.573116 12 H 4.043679 5.936840 5.614500 2.437224 4.764716 13 H 4.603262 6.007129 4.930033 3.718909 5.563232 14 C 4.218305 4.573116 2.637716 4.659304 5.305312 15 H 4.877788 4.764716 2.437224 5.614500 5.936840 16 H 4.923107 5.563232 3.718909 4.930033 6.007129 17 S 4.945246 5.827407 4.727909 4.727908 5.827407 18 O 4.863379 5.578871 4.899213 4.899216 5.578872 19 O 6.105775 7.035938 5.646302 5.646305 7.035939 11 12 13 14 15 11 C 0.000000 12 H 1.080261 0.000000 13 H 1.081269 1.798901 0.000000 14 C 2.942437 4.022658 2.705006 0.000000 15 H 4.022658 5.102850 3.727991 1.080261 0.000000 16 H 2.705006 3.727991 2.089395 1.081269 1.798901 17 S 3.286875 3.890802 3.189463 3.286876 3.890804 18 O 4.189359 4.680505 4.362974 4.189356 4.680502 19 O 3.675683 4.220782 3.175812 3.675680 4.220778 16 17 18 19 16 H 0.000000 17 S 3.189463 0.000000 18 O 4.362972 1.404267 0.000000 19 O 3.175810 1.406019 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351923 0.6015203 0.5910931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062819863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348990133E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025907 0.000004989 0.000055312 2 6 0.000096704 -0.000007861 -0.000102348 3 6 0.000207037 0.000005020 -0.000270982 4 6 0.000207036 -0.000005016 -0.000270987 5 6 0.000096718 0.000007858 -0.000102361 6 6 -0.000025913 -0.000004990 0.000055320 7 1 -0.000013103 -0.000001163 0.000013285 8 1 0.000008624 -0.000000832 -0.000009901 9 1 0.000008616 0.000000833 -0.000009888 10 1 -0.000013111 0.000001162 0.000013300 11 6 0.000313230 0.000007878 -0.000414031 12 1 0.000026684 0.000000611 -0.000036909 13 1 0.000033955 0.000000571 -0.000042551 14 6 0.000313224 -0.000007879 -0.000414022 15 1 0.000026682 -0.000000611 -0.000036907 16 1 0.000033956 -0.000000572 -0.000042552 17 16 -0.000542150 -0.000000006 0.000930211 18 8 -0.000739500 -0.000000003 0.000547917 19 8 -0.000012783 0.000000010 0.000138092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930211 RMS 0.000223833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292842 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52686 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870836 0.729150 0.519054 2 6 0 1.917544 1.416522 -0.138481 3 6 0 0.842024 0.744163 -0.887694 4 6 0 0.842024 -0.744163 -0.887695 5 6 0 1.917544 -1.416522 -0.138481 6 6 0 2.870836 -0.729150 0.519054 7 1 0 3.665917 1.229066 1.070754 8 1 0 1.904232 2.506681 -0.145493 9 1 0 1.904231 -2.506681 -0.145492 10 1 0 3.665917 -1.229066 1.070755 11 6 0 -0.087996 -1.471151 -1.529839 12 1 0 -0.097151 -2.551328 -1.535991 13 1 0 -0.895735 -1.044310 -2.108186 14 6 0 -0.087997 1.471151 -1.529838 15 1 0 -0.097152 2.551328 -1.535989 16 1 0 -0.895736 1.044311 -2.108184 17 16 0 -2.021500 -0.000002 0.715431 18 8 0 -1.694090 0.000002 2.081031 19 8 0 -3.158227 0.000003 -0.112055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 1.089240 2.134057 3.470594 3.962768 3.393847 8 H 2.129686 1.090263 2.187606 3.499590 3.923232 9 H 3.441882 3.923232 3.499590 2.187606 1.090263 10 H 2.184294 3.393847 3.962768 3.470594 2.134057 11 C 4.218290 3.781101 2.486946 1.343800 2.441527 12 H 4.877878 4.664318 3.487492 2.137331 2.701817 13 H 4.922866 4.224923 2.776336 2.144643 3.454391 14 C 3.674672 2.441527 1.343800 2.486946 3.781101 15 H 4.043821 2.701817 2.137331 3.487492 4.664318 16 H 4.603126 3.454391 2.144643 2.776336 4.224923 17 S 4.950270 4.272210 3.365050 3.365050 4.272208 18 O 4.879547 4.469526 3.974793 3.974794 4.469527 19 O 6.105699 5.269789 4.142149 4.142150 5.269791 6 7 8 9 10 6 C 0.000000 7 H 2.184294 0.000000 8 H 3.441882 2.493009 0.000000 9 H 2.129686 4.305647 5.013362 0.000000 10 H 1.089240 2.458133 4.305648 2.493009 0.000000 11 C 3.674672 5.305292 4.659241 2.637747 4.573134 12 H 4.043821 5.936934 5.614488 2.437419 4.764890 13 H 4.603126 6.006877 4.929657 3.718939 5.563135 14 C 4.218290 4.573134 2.637747 4.659241 5.305292 15 H 4.877878 4.764890 2.437419 5.614488 5.936934 16 H 4.922866 5.563135 3.718939 4.929657 6.006877 17 S 4.950270 5.829544 4.736668 4.736665 5.829542 18 O 4.879547 5.591148 4.918208 4.918209 5.591148 19 O 6.105699 7.034101 5.649163 5.649165 7.034102 11 12 13 14 15 11 C 0.000000 12 H 1.080234 0.000000 13 H 1.081259 1.798957 0.000000 14 C 2.942301 4.022494 2.704528 0.000000 15 H 4.022494 5.102656 3.727433 1.080234 0.000000 16 H 2.704528 3.727433 2.088621 1.081259 1.798957 17 S 3.308165 3.909128 3.214147 3.308165 3.909129 18 O 4.216896 4.705565 4.390615 4.216893 4.705561 19 O 3.687916 4.231674 3.192804 3.687913 4.231670 16 17 18 19 16 H 0.000000 17 S 3.214146 0.000000 18 O 4.390612 1.404301 0.000000 19 O 3.192801 1.406016 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264289 0.5998120 0.5881353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210588807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337427404E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023484 0.000004842 0.000049898 2 6 0.000093762 -0.000007656 -0.000099238 3 6 0.000199919 0.000004960 -0.000260272 4 6 0.000199924 -0.000004965 -0.000260273 5 6 0.000093749 0.000007658 -0.000099227 6 6 -0.000023481 -0.000004841 0.000049894 7 1 -0.000012472 -0.000001127 0.000012333 8 1 0.000008316 -0.000000809 -0.000009521 9 1 0.000008325 0.000000809 -0.000009533 10 1 -0.000012465 0.000001127 0.000012319 11 6 0.000302344 0.000007604 -0.000396440 12 1 0.000025705 0.000000574 -0.000035216 13 1 0.000032967 0.000000476 -0.000040733 14 6 0.000302346 -0.000007602 -0.000396446 15 1 0.000025707 -0.000000574 -0.000035217 16 1 0.000032966 -0.000000475 -0.000040733 17 16 -0.000525686 -0.000000035 0.000900575 18 8 -0.000722187 0.000000023 0.000526641 19 8 -0.000006253 0.000000012 0.000131190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900575 RMS 0.000216432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492572 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77117 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870396 0.729152 0.520484 2 6 0 1.919996 1.416513 -0.141232 3 6 0 0.847452 0.744152 -0.894715 4 6 0 0.847452 -0.744151 -0.894715 5 6 0 1.919996 -1.416513 -0.141233 6 6 0 2.870396 -0.729152 0.520484 7 1 0 3.663157 1.229060 1.075511 8 1 0 1.906902 2.506670 -0.148582 9 1 0 1.906903 -2.506669 -0.148584 10 1 0 3.663157 -1.229060 1.075510 11 6 0 -0.079925 -1.471086 -1.540684 12 1 0 -0.088960 -2.551236 -1.547315 13 1 0 -0.885833 -1.043947 -2.121342 14 6 0 -0.079925 1.471086 -1.540683 15 1 0 -0.088961 2.551236 -1.547313 16 1 0 -0.885834 1.043947 -2.121340 17 16 0 -2.026783 -0.000003 0.724460 18 8 0 -1.708679 0.000002 2.092294 19 8 0 -3.158622 0.000003 -0.109701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346697 7 H 1.089235 2.134060 3.470608 3.962770 3.393837 8 H 2.129680 1.090260 2.187606 3.499569 3.923211 9 H 3.441876 3.923211 3.499569 2.187606 1.090260 10 H 2.184289 3.393837 3.962770 3.470608 2.134060 11 C 4.218276 3.781055 2.486881 1.343777 2.441542 12 H 4.877962 4.664332 3.487453 2.137359 2.701956 13 H 4.922639 4.224615 2.776002 2.144473 3.454318 14 C 3.674680 2.441542 1.343777 2.486881 3.781055 15 H 4.043954 2.701956 2.137359 3.487453 4.664332 16 H 4.602998 3.454318 2.144473 2.776002 4.224615 17 S 4.955363 4.281705 3.381821 3.381820 4.281704 18 O 4.895934 4.490258 4.001222 4.001224 4.490260 19 O 6.105559 5.272557 4.149534 4.149535 5.272558 6 7 8 9 10 6 C 0.000000 7 H 2.184289 0.000000 8 H 3.441876 2.493014 0.000000 9 H 2.129680 4.305637 5.013339 0.000000 10 H 1.089235 2.458119 4.305637 2.493014 0.000000 11 C 3.674680 5.305273 4.659181 2.637776 4.573151 12 H 4.043954 5.937021 5.614474 2.437602 4.765054 13 H 4.602998 6.006641 4.929303 3.718966 5.563042 14 C 4.218276 4.573151 2.637776 4.659181 5.305273 15 H 4.877962 4.765054 2.437602 5.614474 5.937021 16 H 4.922639 5.563042 3.718966 4.929303 6.006641 17 S 4.955363 5.831744 4.745470 4.745468 5.831743 18 O 4.895935 5.603663 4.937340 4.937344 5.603665 19 O 6.105559 7.032210 5.651940 5.651943 7.032211 11 12 13 14 15 11 C 0.000000 12 H 1.080208 0.000000 13 H 1.081249 1.799009 0.000000 14 C 2.942172 4.022337 2.704079 0.000000 15 H 4.022337 5.102471 3.726909 1.080208 0.000000 16 H 2.704079 3.726909 2.087894 1.081249 1.799009 17 S 3.329447 3.927455 3.238853 3.329448 3.927457 18 O 4.244463 4.730650 4.418329 4.244460 4.730646 19 O 3.700026 4.242449 3.209688 3.700023 4.242445 16 17 18 19 16 H 0.000000 17 S 3.238854 0.000000 18 O 4.418326 1.404336 0.000000 19 O 3.209685 1.406017 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178489 0.5980791 0.5851871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379423102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291657735E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021300 0.000004676 0.000044908 2 6 0.000090916 -0.000007461 -0.000096276 3 6 0.000193004 0.000004899 -0.000249957 4 6 0.000192994 -0.000004894 -0.000249949 5 6 0.000090927 0.000007459 -0.000096282 6 6 -0.000021299 -0.000004677 0.000044905 7 1 -0.000011877 -0.000001094 0.000011421 8 1 0.000008042 -0.000000788 -0.000009193 9 1 0.000008034 0.000000788 -0.000009181 10 1 -0.000011883 0.000001094 0.000011434 11 6 0.000291636 0.000007369 -0.000379479 12 1 0.000024761 0.000000541 -0.000033612 13 1 0.000031963 0.000000391 -0.000038957 14 6 0.000291627 -0.000007370 -0.000379463 15 1 0.000024759 -0.000000542 -0.000033612 16 1 0.000031962 -0.000000392 -0.000038953 17 16 -0.000509283 -0.000000010 0.000871711 18 8 -0.000705118 -0.000000001 0.000505764 19 8 0.000000138 0.000000012 0.000124773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871711 RMS 0.000209221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718168 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01547 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869995 0.729153 0.521826 2 6 0 1.922462 1.416504 -0.143999 3 6 0 0.852882 0.744140 -0.901698 4 6 0 0.852883 -0.744140 -0.901698 5 6 0 1.922461 -1.416503 -0.143999 6 6 0 2.869995 -0.729153 0.521826 7 1 0 3.660454 1.229053 1.080123 8 1 0 1.909581 2.506658 -0.151673 9 1 0 1.909581 -2.506658 -0.151673 10 1 0 3.660453 -1.229053 1.080124 11 6 0 -0.071864 -1.471023 -1.551439 12 1 0 -0.080789 -2.551147 -1.558511 13 1 0 -0.875922 -1.043604 -2.134434 14 6 0 -0.071865 1.471024 -1.551437 15 1 0 -0.080791 2.551147 -1.558508 16 1 0 -0.875924 1.043604 -2.134431 17 16 0 -2.032075 -0.000003 0.733506 18 8 0 -1.723428 0.000002 2.103544 19 8 0 -3.158909 0.000003 -0.107411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 1.089230 2.134064 3.470621 3.962772 3.393827 8 H 2.129676 1.090257 2.187606 3.499548 3.923190 9 H 3.441870 3.923190 3.499548 2.187606 1.090257 10 H 2.184283 3.393827 3.962772 3.470621 2.134064 11 C 4.218262 3.781010 2.486819 1.343756 2.441556 12 H 4.878042 4.664344 3.487414 2.137386 2.702087 13 H 4.922426 4.224324 2.775685 2.144314 3.454249 14 C 3.674688 2.441556 1.343756 2.486819 3.781010 15 H 4.044080 2.702087 2.137386 3.487414 4.664344 16 H 4.602878 3.454249 2.144314 2.775685 4.224324 17 S 4.960521 4.291254 3.398620 3.398619 4.291252 18 O 4.912538 4.511146 4.027729 4.027730 4.511147 19 O 6.105348 5.275238 4.156813 4.156815 5.275239 6 7 8 9 10 6 C 0.000000 7 H 2.184283 0.000000 8 H 3.441870 2.493020 0.000000 9 H 2.129676 4.305626 5.013316 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 C 3.674688 5.305255 4.659122 2.637804 4.573168 12 H 4.044080 5.937103 5.614459 2.437774 4.765209 13 H 4.602878 6.006417 4.928968 3.718991 5.562955 14 C 4.218262 4.573168 2.637804 4.659122 5.305255 15 H 4.878042 4.765209 2.437774 5.614459 5.937103 16 H 4.922426 5.562955 3.718991 4.928968 6.006417 17 S 4.960520 5.834004 4.754318 4.754315 5.834003 18 O 4.912538 5.616417 4.956621 4.956622 5.616418 19 O 6.105349 7.030256 5.654632 5.654634 7.030257 11 12 13 14 15 11 C 0.000000 12 H 1.080184 0.000000 13 H 1.081240 1.799058 0.000000 14 C 2.942047 4.022187 2.703653 0.000000 15 H 4.022187 5.102294 3.726413 1.080184 0.000000 16 H 2.703653 3.726413 2.087207 1.081240 1.799058 17 S 3.350717 3.945782 3.263567 3.350717 3.945783 18 O 4.272059 4.755762 4.446104 4.272055 4.755758 19 O 3.712005 4.253102 3.226447 3.712001 4.253096 16 17 18 19 16 H 0.000000 17 S 3.263566 0.000000 18 O 4.446100 1.404375 0.000000 19 O 3.226443 1.406021 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094518 0.5963224 0.5822494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570062031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212471898E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019303 0.000004537 0.000040254 2 6 0.000088168 -0.000007270 -0.000093419 3 6 0.000186179 0.000004806 -0.000239908 4 6 0.000186194 -0.000004813 -0.000239924 5 6 0.000088164 0.000007272 -0.000093423 6 6 -0.000019308 -0.000004536 0.000040264 7 1 -0.000011326 -0.000001065 0.000010583 8 1 0.000007765 -0.000000768 -0.000008865 9 1 0.000007773 0.000000767 -0.000008877 10 1 -0.000011322 0.000001066 0.000010574 11 6 0.000280993 0.000007146 -0.000362929 12 1 0.000023819 0.000000516 -0.000032064 13 1 0.000030934 0.000000323 -0.000037205 14 6 0.000280997 -0.000007144 -0.000362939 15 1 0.000023819 -0.000000515 -0.000032061 16 1 0.000030937 -0.000000321 -0.000037212 17 16 -0.000492788 -0.000000033 0.000843298 18 8 -0.000688104 0.000000022 0.000485193 19 8 0.000006410 0.000000010 0.000118660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843298 RMS 0.000202126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962901 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25978 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869631 0.729154 0.523082 2 6 0 1.924941 1.416494 -0.146782 3 6 0 0.858315 0.744128 -0.908645 4 6 0 0.858316 -0.744127 -0.908645 5 6 0 1.924942 -1.416494 -0.146783 6 6 0 2.869631 -0.729154 0.523081 7 1 0 3.657804 1.229047 1.084597 8 1 0 1.912268 2.506646 -0.154767 9 1 0 1.912269 -2.506646 -0.154769 10 1 0 3.657805 -1.229047 1.084597 11 6 0 -0.063819 -1.470963 -1.562102 12 1 0 -0.072643 -2.551061 -1.569582 13 1 0 -0.866014 -1.043277 -2.147449 14 6 0 -0.063820 1.470963 -1.562100 15 1 0 -0.072644 2.551061 -1.569579 16 1 0 -0.866014 1.043277 -2.147448 17 16 0 -2.037374 -0.000003 0.742569 18 8 0 -1.738344 0.000003 2.114781 19 8 0 -3.159080 0.000003 -0.105187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 1.089225 2.134068 3.470634 3.962773 3.393817 8 H 2.129671 1.090255 2.187606 3.499525 3.923168 9 H 3.441863 3.923168 3.499525 2.187606 1.090255 10 H 2.184277 3.393817 3.962773 3.470634 2.134068 11 C 4.218250 3.780966 2.486757 1.343736 2.441570 12 H 4.878117 4.664354 3.487376 2.137412 2.702211 13 H 4.922224 4.224047 2.775385 2.144163 3.454184 14 C 3.674697 2.441570 1.343736 2.486757 3.780966 15 H 4.044201 2.702211 2.137412 3.487376 4.664354 16 H 4.602765 3.454184 2.144163 2.775385 4.224047 17 S 4.965737 4.300855 3.415444 3.415443 4.300854 18 O 4.929360 4.532193 4.054314 4.054315 4.532195 19 O 6.105059 5.277827 4.163980 4.163982 5.277829 6 7 8 9 10 6 C 0.000000 7 H 2.184277 0.000000 8 H 3.441863 2.493026 0.000000 9 H 2.129671 4.305615 5.013292 0.000000 10 H 1.089225 2.458094 4.305615 2.493026 0.000000 11 C 3.674697 5.305238 4.659064 2.637831 4.573185 12 H 4.044201 5.937181 5.614443 2.437939 4.765357 13 H 4.602765 6.006206 4.928649 3.719016 5.562873 14 C 4.218250 4.573185 2.637831 4.659064 5.305238 15 H 4.878117 4.765357 2.437938 5.614443 5.937181 16 H 4.922224 5.562873 3.719016 4.928649 6.006206 17 S 4.965736 5.836318 4.763211 4.763209 5.836317 18 O 4.929362 5.629408 4.976050 4.976054 5.629410 19 O 6.105060 7.028232 5.657234 5.657237 7.028234 11 12 13 14 15 11 C 0.000000 12 H 1.080161 0.000000 13 H 1.081232 1.799105 0.000000 14 C 2.941925 4.022041 2.703248 0.000000 15 H 4.022041 5.102123 3.725941 1.080161 0.000000 16 H 2.703248 3.725941 2.086555 1.081232 1.799105 17 S 3.371965 3.964102 3.288268 3.371967 3.964104 18 O 4.299678 4.780901 4.473924 4.299675 4.780895 19 O 3.723840 4.263623 3.243058 3.723836 4.263617 16 17 18 19 16 H 0.000000 17 S 3.288269 0.000000 18 O 4.473921 1.404416 0.000000 19 O 3.243055 1.406028 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012372 0.5945428 0.5793232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783205835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100346886E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 -0.000017448 0.000004425 0.000035879 2 6 0.000085451 -0.000007096 -0.000090616 3 6 0.000179419 0.000004744 -0.000230071 4 6 0.000179405 -0.000004737 -0.000230057 5 6 0.000085454 0.000007094 -0.000090609 6 6 -0.000017442 -0.000004428 0.000035866 7 1 -0.000010792 -0.000001036 0.000009768 8 1 0.000007515 -0.000000748 -0.000008573 9 1 0.000007509 0.000000748 -0.000008564 10 1 -0.000010794 0.000001036 0.000009773 11 6 0.000270357 0.000006937 -0.000346693 12 1 0.000022880 0.000000494 -0.000030552 13 1 0.000029887 0.000000260 -0.000035490 14 6 0.000270350 -0.000006939 -0.000346677 15 1 0.000022880 -0.000000494 -0.000030556 16 1 0.000029881 -0.000000262 -0.000035477 17 16 -0.000476184 -0.000000015 0.000815169 18 8 -0.000671004 0.000000002 0.000464737 19 8 0.000012676 0.000000014 0.000112742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815169 RMS 0.000195095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243149 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50408 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869305 0.729155 0.524251 2 6 0 1.927438 1.416484 -0.149585 3 6 0 0.863749 0.744115 -0.915555 4 6 0 0.863749 -0.744115 -0.915556 5 6 0 1.927437 -1.416484 -0.149585 6 6 0 2.869304 -0.729155 0.524251 7 1 0 3.655210 1.229041 1.088933 8 1 0 1.914969 2.506634 -0.157873 9 1 0 1.914968 -2.506634 -0.157872 10 1 0 3.655210 -1.229040 1.088933 11 6 0 -0.055793 -1.470903 -1.572670 12 1 0 -0.064525 -2.550978 -1.580529 13 1 0 -0.856114 -1.042966 -2.160379 14 6 0 -0.055794 1.470903 -1.572668 15 1 0 -0.064527 2.550978 -1.580526 16 1 0 -0.856117 1.042966 -2.160376 17 16 0 -2.042677 -0.000003 0.751650 18 8 0 -1.753429 0.000003 2.126002 19 8 0 -3.159128 0.000004 -0.103030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527120 1.488230 0.000000 5 C 2.438224 2.832968 2.527120 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 1.089219 2.134072 3.470646 3.962773 3.393807 8 H 2.129667 1.090252 2.187606 3.499502 3.923147 9 H 3.441857 3.923147 3.499502 2.187606 1.090252 10 H 2.184271 3.393807 3.962773 3.470646 2.134072 11 C 4.218238 3.780923 2.486697 1.343718 2.441585 12 H 4.878189 4.664362 3.487337 2.137437 2.702330 13 H 4.922032 4.223783 2.775098 2.144021 3.454123 14 C 3.674706 2.441585 1.343718 2.486697 3.780923 15 H 4.044316 2.702330 2.137437 3.487337 4.664362 16 H 4.602658 3.454123 2.144021 2.775098 4.223783 17 S 4.971011 4.310507 3.432287 3.432286 4.310505 18 O 4.946407 4.553405 4.080979 4.080981 4.553407 19 O 6.104682 5.280316 4.171024 4.171025 5.280318 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 3.441857 2.493032 0.000000 9 H 2.129667 4.305604 5.013268 0.000000 10 H 1.089219 2.458081 4.305604 2.493032 0.000000 11 C 3.674706 5.305221 4.659008 2.637857 4.573202 12 H 4.044316 5.937255 5.614426 2.438095 4.765498 13 H 4.602658 6.006004 4.928345 3.719039 5.562796 14 C 4.218238 4.573202 2.637857 4.659008 5.305221 15 H 4.878189 4.765498 2.438095 5.614426 5.937255 16 H 4.922032 5.562796 3.719039 4.928345 6.006004 17 S 4.971010 5.838684 4.772151 4.772147 5.838682 18 O 4.946407 5.642644 4.995641 4.995643 5.642644 19 O 6.104683 7.026131 5.659741 5.659743 7.026132 11 12 13 14 15 11 C 0.000000 12 H 1.080139 0.000000 13 H 1.081224 1.799150 0.000000 14 C 2.941806 4.021898 2.702860 0.000000 15 H 4.021898 5.101956 3.725489 1.080139 0.000000 16 H 2.702860 3.725489 2.085931 1.081224 1.799150 17 S 3.393188 3.982413 3.312946 3.393188 3.982415 18 O 4.327321 4.806066 4.501779 4.327317 4.806060 19 O 3.735519 4.274000 3.259500 3.735514 4.273994 16 17 18 19 16 H 0.000000 17 S 3.312945 0.000000 18 O 4.501775 1.404460 0.000000 19 O 3.259495 1.406037 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932049 0.5927410 0.5764093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019573823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955523953E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015669 0.000004315 0.000031698 2 6 0.000082760 -0.000006916 -0.000087830 3 6 0.000172617 0.000004637 -0.000220288 4 6 0.000172631 -0.000004645 -0.000220303 5 6 0.000082759 0.000006917 -0.000087841 6 6 -0.000015675 -0.000004312 0.000031710 7 1 -0.000010275 -0.000001009 0.000008994 8 1 0.000007257 -0.000000731 -0.000008274 9 1 0.000007262 0.000000730 -0.000008282 10 1 -0.000010273 0.000001009 0.000008990 11 6 0.000259644 0.000006727 -0.000330626 12 1 0.000021945 0.000000474 -0.000029085 13 1 0.000028796 0.000000210 -0.000033764 14 6 0.000259646 -0.000006725 -0.000330636 15 1 0.000021943 -0.000000473 -0.000029077 16 1 0.000028803 -0.000000209 -0.000033778 17 16 -0.000459428 -0.000000010 0.000787153 18 8 -0.000653716 0.000000011 0.000444296 19 8 0.000018972 -0.000000001 0.000106945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787153 RMS 0.000188086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553412 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74839 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869017 0.729155 0.525335 2 6 0 1.929949 1.416475 -0.152409 3 6 0 0.869180 0.744102 -0.922428 4 6 0 0.869181 -0.744102 -0.922428 5 6 0 1.929950 -1.416475 -0.152409 6 6 0 2.869017 -0.729155 0.525335 7 1 0 3.652672 1.229034 1.093131 8 1 0 1.917681 2.506622 -0.160989 9 1 0 1.917682 -2.506622 -0.160991 10 1 0 3.652672 -1.229034 1.093131 11 6 0 -0.047791 -1.470844 -1.583141 12 1 0 -0.056439 -2.550897 -1.591351 13 1 0 -0.846237 -1.042667 -2.173208 14 6 0 -0.047792 1.470845 -1.583139 15 1 0 -0.056441 2.550897 -1.591348 16 1 0 -0.846238 1.042667 -2.173207 17 16 0 -2.047982 -0.000003 0.760750 18 8 0 -1.768693 0.000003 2.137207 19 8 0 -3.159043 0.000003 -0.100946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 1.089214 2.134075 3.470657 3.962773 3.393797 8 H 2.129664 1.090250 2.187605 3.499478 3.923125 9 H 3.441850 3.923125 3.499478 2.187605 1.090250 10 H 2.184265 3.393797 3.962773 3.470657 2.134075 11 C 4.218226 3.780881 2.486638 1.343701 2.441599 12 H 4.878257 4.664368 3.487298 2.137460 2.702445 13 H 4.921849 4.223531 2.774824 2.143886 3.454066 14 C 3.674716 2.441599 1.343701 2.486638 3.780881 15 H 4.044427 2.702444 2.137460 3.487298 4.664368 16 H 4.602557 3.454066 2.143886 2.774825 4.223531 17 S 4.976341 4.320209 3.449147 3.449146 4.320207 18 O 4.963682 4.574788 4.107727 4.107729 4.574791 19 O 6.104211 5.282696 4.177930 4.177931 5.282698 6 7 8 9 10 6 C 0.000000 7 H 2.184265 0.000000 8 H 3.441850 2.493039 0.000000 9 H 2.129664 4.305594 5.013243 0.000000 10 H 1.089214 2.458069 4.305594 2.493039 0.000000 11 C 3.674716 5.305205 4.658952 2.637883 4.573219 12 H 4.044427 5.937325 5.614408 2.438246 4.765634 13 H 4.602557 6.005812 4.928054 3.719063 5.562723 14 C 4.218226 4.573219 2.637883 4.658952 5.305205 15 H 4.878257 4.765634 2.438246 5.614408 5.937325 16 H 4.921849 5.562723 3.719063 4.928054 6.005812 17 S 4.976340 5.841102 4.781135 4.781133 5.841100 18 O 4.963684 5.656130 5.015396 5.015401 5.656132 19 O 6.104212 7.023944 5.662143 5.662147 7.023946 11 12 13 14 15 11 C 0.000000 12 H 1.080118 0.000000 13 H 1.081218 1.799193 0.000000 14 C 2.941689 4.021759 2.702487 0.000000 15 H 4.021759 5.101793 3.725055 1.080118 0.000000 16 H 2.702487 3.725055 2.085334 1.081218 1.799193 17 S 3.414376 4.000710 3.337581 3.414377 4.000712 18 O 4.354984 4.831258 4.529654 4.354980 4.831252 19 O 3.747023 4.284221 3.275744 3.747019 4.284215 16 17 18 19 16 H 0.000000 17 S 3.337582 0.000000 18 O 4.529651 1.404506 0.000000 19 O 3.275741 1.406050 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853556 0.5909175 0.5735085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279894775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778077718E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 -0.000013951 0.000004205 0.000027714 2 6 0.000080069 -0.000006741 -0.000085066 3 6 0.000165797 0.000004559 -0.000210588 4 6 0.000165782 -0.000004551 -0.000210572 5 6 0.000080069 0.000006740 -0.000085053 6 6 -0.000013944 -0.000004208 0.000027700 7 1 -0.000009761 -0.000000982 0.000008238 8 1 0.000007013 -0.000000711 -0.000007994 9 1 0.000007008 0.000000711 -0.000007987 10 1 -0.000009762 0.000000981 0.000008242 11 6 0.000248835 0.000006516 -0.000314700 12 1 0.000021001 0.000000455 -0.000027626 13 1 0.000027690 0.000000162 -0.000032080 14 6 0.000248824 -0.000006518 -0.000314679 15 1 0.000021003 -0.000000456 -0.000027635 16 1 0.000027683 -0.000000164 -0.000032064 17 16 -0.000442520 -0.000000005 0.000759137 18 8 -0.000636171 -0.000000004 0.000423788 19 8 0.000025333 0.000000010 0.000101224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759137 RMS 0.000181073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905479 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99269 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868769 0.729156 0.526330 2 6 0 1.932479 1.416465 -0.155256 3 6 0 0.874609 0.744089 -0.929261 4 6 0 0.874609 -0.744089 -0.929261 5 6 0 1.932479 -1.416465 -0.155255 6 6 0 2.868769 -0.729156 0.526330 7 1 0 3.650195 1.229028 1.097188 8 1 0 1.920411 2.506610 -0.164124 9 1 0 1.920410 -2.506610 -0.164123 10 1 0 3.650194 -1.229028 1.097188 11 6 0 -0.039817 -1.470787 -1.593509 12 1 0 -0.048389 -2.550817 -1.602048 13 1 0 -0.836388 -1.042379 -2.185929 14 6 0 -0.039819 1.470787 -1.593507 15 1 0 -0.048391 2.550817 -1.602045 16 1 0 -0.836391 1.042379 -2.185925 17 16 0 -2.053286 -0.000003 0.769869 18 8 0 -1.784142 0.000003 2.148396 19 8 0 -3.158811 0.000004 -0.098941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 1.089209 2.134079 3.470668 3.962772 3.393788 8 H 2.129660 1.090248 2.187605 3.499454 3.923103 9 H 3.441844 3.923103 3.499454 2.187605 1.090248 10 H 2.184259 3.393788 3.962772 3.470668 2.134079 11 C 4.218215 3.780839 2.486579 1.343685 2.441614 12 H 4.878322 4.664373 3.487259 2.137483 2.702554 13 H 4.921674 4.223289 2.774562 2.143759 3.454012 14 C 3.674726 2.441614 1.343685 2.486579 3.780839 15 H 4.044534 2.702555 2.137483 3.487259 4.664373 16 H 4.602461 3.454012 2.143759 2.774562 4.223289 17 S 4.981728 4.329961 3.466018 3.466017 4.329958 18 O 4.981199 4.596351 4.134560 4.134562 4.596353 19 O 6.103635 5.284957 4.184683 4.184685 5.284959 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.441844 2.493045 0.000000 9 H 2.129660 4.305583 5.013219 0.000000 10 H 1.089209 2.458056 4.305583 2.493045 0.000000 11 C 3.674726 5.305190 4.658897 2.637909 4.573236 12 H 4.044534 5.937392 5.614389 2.438391 4.765765 13 H 4.602461 6.005628 4.927774 3.719087 5.562654 14 C 4.218215 4.573236 2.637909 4.658897 5.305190 15 H 4.878322 4.765766 2.438391 5.614389 5.937392 16 H 4.921674 5.562654 3.719087 4.927774 6.005628 17 S 4.981727 5.843573 4.790169 4.790164 5.843571 18 O 4.981200 5.669882 5.035329 5.035331 5.669882 19 O 6.103635 7.021666 5.664434 5.664437 7.021667 11 12 13 14 15 11 C 0.000000 12 H 1.080098 0.000000 13 H 1.081212 1.799234 0.000000 14 C 2.941573 4.021622 2.702127 0.000000 15 H 4.021622 5.101634 3.724637 1.080098 0.000000 16 H 2.702127 3.724637 2.084758 1.081212 1.799234 17 S 3.435523 4.018987 3.362161 3.435523 4.018988 18 O 4.382664 4.856475 4.557540 4.382660 4.856469 19 O 3.758335 4.294269 3.291767 3.758330 4.294262 16 17 18 19 16 H 0.000000 17 S 3.362159 0.000000 18 O 4.557535 1.404555 0.000000 19 O 3.291761 1.406064 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776899 0.5890728 0.5706217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564924274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567977084E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012231 0.000004088 0.000023845 2 6 0.000077361 -0.000006554 -0.000082250 3 6 0.000158876 0.000004436 -0.000200860 4 6 0.000158893 -0.000004445 -0.000200879 5 6 0.000077363 0.000006554 -0.000082265 6 6 -0.000012239 -0.000004085 0.000023861 7 1 -0.000009249 -0.000000953 0.000007507 8 1 0.000006762 -0.000000692 -0.000007703 9 1 0.000006767 0.000000692 -0.000007711 10 1 -0.000009248 0.000000954 0.000007505 11 6 0.000237889 0.000006296 -0.000298820 12 1 0.000020055 0.000000439 -0.000026202 13 1 0.000026539 0.000000122 -0.000030375 14 6 0.000237894 -0.000006293 -0.000298834 15 1 0.000020052 -0.000000438 -0.000026192 16 1 0.000026545 -0.000000120 -0.000030389 17 16 -0.000425487 -0.000000007 0.000731055 18 8 -0.000618317 0.000000010 0.000403159 19 8 0.000031777 -0.000000003 0.000095550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731055 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302361 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23700 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868566 0.729156 0.527234 2 6 0 1.935026 1.416455 -0.158126 3 6 0 0.880030 0.744076 -0.936052 4 6 0 0.880031 -0.744076 -0.936053 5 6 0 1.935027 -1.416455 -0.158127 6 6 0 2.868566 -0.729156 0.527234 7 1 0 3.647782 1.229022 1.101099 8 1 0 1.923155 2.506597 -0.167274 9 1 0 1.923156 -2.506597 -0.167276 10 1 0 3.647782 -1.229022 1.101099 11 6 0 -0.031879 -1.470729 -1.603770 12 1 0 -0.040380 -2.550739 -1.612616 13 1 0 -0.826582 -1.042102 -2.198524 14 6 0 -0.031880 1.470730 -1.603768 15 1 0 -0.040382 2.550739 -1.612613 16 1 0 -0.826583 1.042102 -2.198523 17 16 0 -2.058587 -0.000004 0.779009 18 8 0 -1.799786 0.000003 2.159567 19 8 0 -3.158421 0.000004 -0.097022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 1.089204 2.134083 3.470678 3.962771 3.393778 8 H 2.129658 1.090245 2.187604 3.499430 3.923081 9 H 3.441837 3.923081 3.499430 2.187604 1.090245 10 H 2.184252 3.393778 3.962771 3.470678 2.134083 11 C 4.218205 3.780798 2.486521 1.343670 2.441628 12 H 4.878385 4.664376 3.487220 2.137505 2.702661 13 H 4.921507 4.223057 2.774309 2.143637 3.453961 14 C 3.674736 2.441628 1.343670 2.486521 3.780798 15 H 4.044638 2.702661 2.137505 3.487220 4.664376 16 H 4.602370 3.453961 2.143637 2.774309 4.223057 17 S 4.987174 4.339761 3.482895 3.482895 4.339760 18 O 4.998968 4.618101 4.161480 4.161482 4.618104 19 O 6.102945 5.287086 4.191265 4.191267 5.287089 6 7 8 9 10 6 C 0.000000 7 H 2.184252 0.000000 8 H 3.441837 2.493052 0.000000 9 H 2.129658 4.305573 5.013195 0.000000 10 H 1.089204 2.458044 4.305573 2.493052 0.000000 11 C 3.674736 5.305175 4.658842 2.637935 4.573253 12 H 4.044638 5.937456 5.614369 2.438531 4.765892 13 H 4.602370 6.005452 4.927504 3.719110 5.562588 14 C 4.218205 4.573253 2.637935 4.658842 5.305174 15 H 4.878385 4.765892 2.438531 5.614369 5.937456 16 H 4.921507 5.562588 3.719110 4.927504 6.005452 17 S 4.987173 5.846101 4.799247 4.799245 5.846100 18 O 4.998970 5.683911 5.055442 5.055447 5.683912 19 O 6.102946 7.019287 5.666601 5.666606 7.019288 11 12 13 14 15 11 C 0.000000 12 H 1.080080 0.000000 13 H 1.081207 1.799274 0.000000 14 C 2.941459 4.021488 2.701779 0.000000 15 H 4.021488 5.101479 3.724233 1.080080 0.000000 16 H 2.701779 3.724233 2.084204 1.081207 1.799274 17 S 3.456619 4.037237 3.386667 3.456621 4.037239 18 O 4.410358 4.881717 4.585419 4.410354 4.881711 19 O 3.769432 4.304126 3.307533 3.769427 4.304119 16 17 18 19 16 H 0.000000 17 S 3.386668 0.000000 18 O 4.585416 1.404606 0.000000 19 O 3.307529 1.406082 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702092 0.5872072 0.5677496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875459190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325138005E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010523 0.000003970 0.000020130 2 6 0.000074643 -0.000006363 -0.000079441 3 6 0.000151905 0.000004338 -0.000191152 4 6 0.000151889 -0.000004328 -0.000191136 5 6 0.000074644 0.000006363 -0.000079428 6 6 -0.000010516 -0.000003975 0.000020116 7 1 -0.000008730 -0.000000926 0.000006791 8 1 0.000006519 -0.000000673 -0.000007427 9 1 0.000006514 0.000000673 -0.000007420 10 1 -0.000008730 0.000000926 0.000006793 11 6 0.000226832 0.000006069 -0.000283034 12 1 0.000019099 0.000000421 -0.000024773 13 1 0.000025370 0.000000081 -0.000028705 14 6 0.000226820 -0.000006071 -0.000283011 15 1 0.000019100 -0.000000422 -0.000024783 16 1 0.000025364 -0.000000083 -0.000028690 17 16 -0.000408345 -0.000000012 0.000702860 18 8 -0.000600147 0.000000002 0.000382384 19 8 0.000038293 0.000000011 0.000089927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702860 RMS 0.000166985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754234 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48130 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868411 0.729156 0.528042 2 6 0 1.937594 1.416446 -0.161022 3 6 0 0.885442 0.744063 -0.942798 4 6 0 0.885443 -0.744063 -0.942799 5 6 0 1.937594 -1.416446 -0.161022 6 6 0 2.868410 -0.729156 0.528043 7 1 0 3.645442 1.229016 1.104858 8 1 0 1.925920 2.506585 -0.170446 9 1 0 1.925920 -2.506585 -0.170446 10 1 0 3.645442 -1.229016 1.104858 11 6 0 -0.023980 -1.470673 -1.613917 12 1 0 -0.032418 -2.550663 -1.623052 13 1 0 -0.816826 -1.041834 -2.210986 14 6 0 -0.023982 1.470673 -1.613914 15 1 0 -0.032421 2.550663 -1.623048 16 1 0 -0.816828 1.041834 -2.210982 17 16 0 -2.063885 -0.000004 0.788171 18 8 0 -1.815637 0.000003 2.170719 19 8 0 -3.157859 0.000004 -0.095197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 1.089199 2.134087 3.470688 3.962768 3.393768 8 H 2.129655 1.090243 2.187603 3.499405 3.923060 9 H 3.441830 3.923060 3.499405 2.187603 1.090243 10 H 2.184246 3.393768 3.962768 3.470688 2.134087 11 C 4.218194 3.780758 2.486464 1.343656 2.441643 12 H 4.878445 4.664379 3.487181 2.137526 2.702763 13 H 4.921346 4.222833 2.774066 2.143522 3.453913 14 C 3.674747 2.441643 1.343656 2.486464 3.780758 15 H 4.044738 2.702763 2.137526 3.487181 4.664379 16 H 4.602283 3.453913 2.143522 2.774066 4.222833 17 S 4.992683 4.349613 3.499774 3.499773 4.349610 18 O 5.017006 4.640050 4.188489 4.188491 4.640052 19 O 6.102132 5.289072 4.197658 4.197660 5.289074 6 7 8 9 10 6 C 0.000000 7 H 2.184246 0.000000 8 H 3.441830 2.493058 0.000000 9 H 2.129655 4.305563 5.013171 0.000000 10 H 1.089199 2.458032 4.305563 2.493058 0.000000 11 C 3.674747 5.305160 4.658788 2.637960 4.573270 12 H 4.044738 5.937518 5.614349 2.438667 4.766015 13 H 4.602283 6.005282 4.927245 3.719133 5.562526 14 C 4.218194 4.573270 2.637960 4.658788 5.305160 15 H 4.878445 4.766015 2.438667 5.614349 5.937518 16 H 4.921346 5.562526 3.719133 4.927245 6.005282 17 S 4.992681 5.848692 4.808376 4.808372 5.848690 18 O 5.017007 5.698238 5.075752 5.075754 5.698239 19 O 6.102133 7.016802 5.668635 5.668638 7.016803 11 12 13 14 15 11 C 0.000000 12 H 1.080062 0.000000 13 H 1.081202 1.799313 0.000000 14 C 2.941346 4.021355 2.701442 0.000000 15 H 4.021355 5.101326 3.723842 1.080062 0.000000 16 H 2.701442 3.723842 2.083668 1.081202 1.799313 17 S 3.477658 4.055455 3.411087 3.477658 4.055457 18 O 4.438061 4.906981 4.613284 4.438056 4.906974 19 O 3.780290 4.313771 3.323014 3.780284 4.313763 16 17 18 19 16 H 0.000000 17 S 3.411085 0.000000 18 O 4.613278 1.404659 0.000000 19 O 3.323007 1.406101 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629155 0.5853211 0.5648929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212363957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049464600E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008773 0.000003856 0.000016502 2 6 0.000071904 -0.000006165 -0.000076567 3 6 0.000144829 0.000004206 -0.000181404 4 6 0.000144848 -0.000004217 -0.000181424 5 6 0.000071906 0.000006165 -0.000076581 6 6 -0.000008779 -0.000003852 0.000016514 7 1 -0.000008206 -0.000000895 0.000006096 8 1 0.000006266 -0.000000652 -0.000007135 9 1 0.000006272 0.000000652 -0.000007142 10 1 -0.000008205 0.000000895 0.000006094 11 6 0.000215632 0.000005830 -0.000267256 12 1 0.000018139 0.000000405 -0.000023376 13 1 0.000024162 0.000000049 -0.000027019 14 6 0.000215638 -0.000005828 -0.000267272 15 1 0.000018138 -0.000000404 -0.000023366 16 1 0.000024167 -0.000000045 -0.000027033 17 16 -0.000391167 -0.000000013 0.000674561 18 8 -0.000581651 0.000000013 0.000361447 19 8 0.000044879 0.000000000 0.000084361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674561 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271648 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72560 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868309 0.729156 0.528751 2 6 0 1.940183 1.416436 -0.163944 3 6 0 0.890841 0.744049 -0.949495 4 6 0 0.890842 -0.744049 -0.949496 5 6 0 1.940183 -1.416436 -0.163945 6 6 0 2.868309 -0.729156 0.528751 7 1 0 3.643183 1.229010 1.108456 8 1 0 1.928703 2.506573 -0.173638 9 1 0 1.928705 -2.506573 -0.173640 10 1 0 3.643184 -1.229010 1.108455 11 6 0 -0.016131 -1.470618 -1.623941 12 1 0 -0.024510 -2.550589 -1.633348 13 1 0 -0.807135 -1.041575 -2.223295 14 6 0 -0.016132 1.470618 -1.623939 15 1 0 -0.024512 2.550589 -1.633345 16 1 0 -0.807136 1.041576 -2.223293 17 16 0 -2.069177 -0.000004 0.797356 18 8 0 -1.831705 0.000004 2.181851 19 8 0 -3.157107 0.000004 -0.093478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 1.089193 2.134091 3.470697 3.962765 3.393758 8 H 2.129653 1.090241 2.187602 3.499380 3.923038 9 H 3.441824 3.923038 3.499380 2.187602 1.090241 10 H 2.184239 3.393758 3.962765 3.470697 2.134091 11 C 4.218184 3.780718 2.486408 1.343643 2.441657 12 H 4.878503 4.664381 3.487142 2.137547 2.702862 13 H 4.921192 4.222618 2.773832 2.143411 3.453867 14 C 3.674757 2.441657 1.343643 2.486408 3.780718 15 H 4.044835 2.702862 2.137547 3.487142 4.664381 16 H 4.602201 3.453867 2.143411 2.773832 4.222618 17 S 4.998259 4.359514 3.516648 3.516647 4.359513 18 O 5.035328 4.662207 4.215589 4.215591 4.662210 19 O 6.101186 5.290899 4.203838 4.203840 5.290902 6 7 8 9 10 6 C 0.000000 7 H 2.184239 0.000000 8 H 3.441824 2.493065 0.000000 9 H 2.129653 4.305553 5.013147 0.000000 10 H 1.089193 2.458019 4.305553 2.493065 0.000000 11 C 3.674757 5.305145 4.658735 2.637985 4.573286 12 H 4.044835 5.937577 5.614328 2.438797 4.766134 13 H 4.602201 6.005119 4.926994 3.719157 5.562466 14 C 4.218184 4.573286 2.637985 4.658735 5.305145 15 H 4.878503 4.766134 2.438797 5.614328 5.937577 16 H 4.921192 5.562466 3.719157 4.926994 6.005119 17 S 4.998258 5.851352 4.817552 4.817549 5.851351 18 O 5.035330 5.712883 5.096262 5.096268 5.712885 19 O 6.101187 7.014203 5.670519 5.670524 7.014205 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 H 1.081198 1.799350 0.000000 14 C 2.941235 4.021226 2.701116 0.000000 15 H 4.021226 5.101177 3.723464 1.080045 0.000000 16 H 2.701116 3.723464 2.083151 1.081198 1.799350 17 S 3.498626 4.073631 3.435397 3.498628 4.073633 18 O 4.465769 4.932263 4.641114 4.465764 4.932256 19 O 3.790881 4.323181 3.338170 3.790876 4.323173 16 17 18 19 16 H 0.000000 17 S 3.435398 0.000000 18 O 4.641111 1.404713 0.000000 19 O 3.338166 1.406121 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558112 0.5834146 0.5620524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576551585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740895848E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007002 0.000003725 0.000013010 2 6 0.000069157 -0.000005951 -0.000073686 3 6 0.000137715 0.000004085 -0.000171679 4 6 0.000137697 -0.000004074 -0.000171662 5 6 0.000069157 0.000005951 -0.000073674 6 6 -0.000006996 -0.000003729 0.000012997 7 1 -0.000007668 -0.000000864 0.000005414 8 1 0.000006023 -0.000000630 -0.000006857 9 1 0.000006018 0.000000631 -0.000006850 10 1 -0.000007668 0.000000863 0.000005415 11 6 0.000204352 0.000005576 -0.000251592 12 1 0.000017172 0.000000387 -0.000021972 13 1 0.000022940 0.000000013 -0.000025371 14 6 0.000204340 -0.000005577 -0.000251568 15 1 0.000017172 -0.000000388 -0.000021981 16 1 0.000022935 -0.000000017 -0.000025357 17 16 -0.000374006 -0.000000013 0.000646169 18 8 -0.000562854 0.000000001 0.000340356 19 8 0.000051516 0.000000012 0.000078889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646169 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865155 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96991 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868267 0.729155 0.529353 2 6 0 1.942795 1.416426 -0.166895 3 6 0 0.896223 0.744036 -0.956138 4 6 0 0.896224 -0.744036 -0.956139 5 6 0 1.942795 -1.416426 -0.166895 6 6 0 2.868267 -0.729155 0.529353 7 1 0 3.641017 1.229003 1.111882 8 1 0 1.931510 2.506561 -0.176855 9 1 0 1.931510 -2.506561 -0.176854 10 1 0 3.641016 -1.229003 1.111883 11 6 0 -0.008336 -1.470563 -1.633836 12 1 0 -0.016661 -2.550516 -1.643499 13 1 0 -0.797520 -1.041326 -2.235440 14 6 0 -0.008338 1.470563 -1.633833 15 1 0 -0.016664 2.550516 -1.643495 16 1 0 -0.797524 1.041326 -2.235436 17 16 0 -2.074463 -0.000004 0.806566 18 8 0 -1.848005 0.000004 2.192960 19 8 0 -3.156150 0.000005 -0.091873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527017 1.488071 0.000000 5 C 2.438192 2.832853 2.527017 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 1.089188 2.134094 3.470705 3.962762 3.393749 8 H 2.129651 1.090239 2.187601 3.499354 3.923017 9 H 3.441817 3.923017 3.499354 2.187601 1.090239 10 H 2.184232 3.393749 3.962762 3.470705 2.134094 11 C 4.218174 3.780679 2.486353 1.343631 2.441671 12 H 4.878559 4.664382 3.487104 2.137567 2.702958 13 H 4.921045 4.222410 2.773607 2.143306 3.453825 14 C 3.674768 2.441671 1.343631 2.486353 3.780679 15 H 4.044929 2.702958 2.137567 3.487104 4.664382 16 H 4.602122 3.453825 2.143306 2.773607 4.222410 17 S 5.003909 4.369470 3.533511 3.533510 4.369467 18 O 5.053956 4.684585 4.242782 4.242784 4.684587 19 O 6.100097 5.292553 4.209783 4.209785 5.292556 6 7 8 9 10 6 C 0.000000 7 H 2.184232 0.000000 8 H 3.441817 2.493072 0.000000 9 H 2.129651 4.305543 5.013123 0.000000 10 H 1.089188 2.458007 4.305543 2.493072 0.000000 11 C 3.674768 5.305130 4.658682 2.638009 4.573303 12 H 4.044929 5.937634 5.614307 2.438923 4.766249 13 H 4.602122 6.004962 4.926752 3.719180 5.562410 14 C 4.218174 4.573303 2.638009 4.658682 5.305130 15 H 4.878559 4.766249 2.438923 5.614307 5.937634 16 H 4.921045 5.562410 3.719180 4.926752 6.004962 17 S 5.003907 5.854092 4.826780 4.826775 5.854089 18 O 5.053957 5.727873 5.116990 5.116993 5.727874 19 O 6.100098 7.011487 5.672243 5.672246 7.011488 11 12 13 14 15 11 C 0.000000 12 H 1.080028 0.000000 13 H 1.081195 1.799386 0.000000 14 C 2.941126 4.021100 2.700801 0.000000 15 H 4.021100 5.101032 3.723099 1.080028 0.000000 16 H 2.700801 3.723099 2.082652 1.081195 1.799386 17 S 3.519515 4.091757 3.459585 3.519515 4.091758 18 O 4.493475 4.957559 4.668899 4.493470 4.957551 19 O 3.801178 4.332331 3.352966 3.801171 4.332322 16 17 18 19 16 H 0.000000 17 S 3.459583 0.000000 18 O 4.668892 1.404768 0.000000 19 O 3.352958 1.406143 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488997 0.5814879 0.5592287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969037649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399425937E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005171 0.000003599 0.000009599 2 6 0.000066396 -0.000005726 -0.000070746 3 6 0.000130519 0.000003934 -0.000161925 4 6 0.000130538 -0.000003947 -0.000161944 5 6 0.000066398 0.000005726 -0.000070761 6 6 -0.000005178 -0.000003595 0.000009612 7 1 -0.000007119 -0.000000829 0.000004755 8 1 0.000005770 -0.000000608 -0.000006561 9 1 0.000005775 0.000000607 -0.000006568 10 1 -0.000007118 0.000000829 0.000004753 11 6 0.000192976 0.000005314 -0.000235982 12 1 0.000016203 0.000000370 -0.000020603 13 1 0.000021688 -0.000000013 -0.000023713 14 6 0.000192979 -0.000005311 -0.000235995 15 1 0.000016203 -0.000000368 -0.000020592 16 1 0.000021693 0.000000017 -0.000023727 17 16 -0.000356915 -0.000000015 0.000617710 18 8 -0.000543806 0.000000014 0.000319122 19 8 0.000058168 0.000000001 0.000073567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617710 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551722 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21421 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868293 0.729155 0.529841 2 6 0 1.945431 1.416417 -0.169874 3 6 0 0.901585 0.744022 -0.962723 4 6 0 0.901585 -0.744022 -0.962724 5 6 0 1.945432 -1.416417 -0.169876 6 6 0 2.868293 -0.729155 0.529841 7 1 0 3.638954 1.228997 1.115127 8 1 0 1.934339 2.506549 -0.180093 9 1 0 1.934340 -2.506549 -0.180095 10 1 0 3.638954 -1.228997 1.115126 11 6 0 -0.000606 -1.470510 -1.643590 12 1 0 -0.008881 -2.550445 -1.653494 13 1 0 -0.787999 -1.041084 -2.247399 14 6 0 -0.000608 1.470510 -1.643587 15 1 0 -0.008884 2.550446 -1.653490 16 1 0 -0.788000 1.041085 -2.247397 17 16 0 -2.079742 -0.000004 0.815799 18 8 0 -1.864551 0.000004 2.204045 19 8 0 -3.154969 0.000004 -0.090396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 1.089183 2.134098 3.470713 3.962758 3.393739 8 H 2.129649 1.090237 2.187600 3.499329 3.922995 9 H 3.441811 3.922995 3.499329 2.187600 1.090237 10 H 2.184225 3.393739 3.962758 3.470713 2.134098 11 C 4.218165 3.780641 2.486299 1.343620 2.441685 12 H 4.878613 4.664382 3.487066 2.137587 2.703051 13 H 4.920902 4.222210 2.773390 2.143206 3.453784 14 C 3.674778 2.441685 1.343620 2.486299 3.780641 15 H 4.045019 2.703051 2.137587 3.487066 4.664382 16 H 4.602047 3.453784 2.143206 2.773390 4.222211 17 S 5.009640 4.379477 3.550355 3.550354 4.379475 18 O 5.072911 4.707195 4.270068 4.270071 4.707199 19 O 6.098856 5.294018 4.215465 4.215468 5.294021 6 7 8 9 10 6 C 0.000000 7 H 2.184225 0.000000 8 H 3.441810 2.493079 0.000000 9 H 2.129649 4.305533 5.013098 0.000000 10 H 1.089183 2.457994 4.305533 2.493079 0.000000 11 C 3.674778 5.305116 4.658630 2.638032 4.573319 12 H 4.045019 5.937688 5.614286 2.439045 4.766360 13 H 4.602047 6.004811 4.926518 3.719202 5.562355 14 C 4.218165 4.573318 2.638032 4.658630 5.305116 15 H 4.878613 4.766360 2.439045 5.614286 5.937688 16 H 4.920903 5.562355 3.719202 4.926518 6.004811 17 S 5.009639 5.856920 4.836058 4.836055 5.856919 18 O 5.072913 5.743233 5.137942 5.137948 5.743236 19 O 6.098857 7.008645 5.673788 5.673793 7.008646 11 12 13 14 15 11 C 0.000000 12 H 1.080012 0.000000 13 H 1.081193 1.799422 0.000000 14 C 2.941020 4.020976 2.700496 0.000000 15 H 4.020976 5.100891 3.722746 1.080012 0.000000 16 H 2.700496 3.722746 2.082169 1.081193 1.799422 17 S 3.540309 4.109820 3.483624 3.540310 4.109822 18 O 4.521172 4.982861 4.696614 4.521166 4.982853 19 O 3.811145 4.341191 3.367355 3.811140 4.341182 16 17 18 19 16 H 0.000000 17 S 3.483624 0.000000 18 O 4.696610 1.404825 0.000000 19 O 3.367350 1.406167 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421849 0.5795410 0.5564228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390938351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025130732E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003302 0.000003440 0.000006337 2 6 0.000063639 -0.000005484 -0.000067813 3 6 0.000123334 0.000003798 -0.000152246 4 6 0.000123316 -0.000003785 -0.000152231 5 6 0.000063639 0.000005483 -0.000067801 6 6 -0.000003295 -0.000003445 0.000006322 7 1 -0.000006559 -0.000000793 0.000004114 8 1 0.000005527 -0.000000583 -0.000006279 9 1 0.000005523 0.000000583 -0.000006273 10 1 -0.000006559 0.000000792 0.000004116 11 6 0.000181574 0.000005036 -0.000220539 12 1 0.000015233 0.000000350 -0.000019228 13 1 0.000020428 -0.000000044 -0.000022098 14 6 0.000181564 -0.000005037 -0.000220518 15 1 0.000015232 -0.000000351 -0.000019238 16 1 0.000020422 0.000000039 -0.000022084 17 16 -0.000339998 -0.000000014 0.000589264 18 8 -0.000524532 0.000000006 0.000297767 19 8 0.000064813 0.000000009 0.000068429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589264 RMS 0.000138686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347884 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45851 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868396 0.729155 0.530208 2 6 0 1.948097 1.416408 -0.172885 3 6 0 0.906921 0.744008 -0.969242 4 6 0 0.906921 -0.744008 -0.969242 5 6 0 1.948096 -1.416408 -0.172885 6 6 0 2.868396 -0.729155 0.530208 7 1 0 3.637010 1.228991 1.118174 8 1 0 1.937195 2.506537 -0.183359 9 1 0 1.937195 -2.506537 -0.183358 10 1 0 3.637010 -1.228991 1.118174 11 6 0 0.007050 -1.470459 -1.653191 12 1 0 -0.001179 -2.550377 -1.663323 13 1 0 -0.778582 -1.040852 -2.259158 14 6 0 0.007047 1.470459 -1.653188 15 1 0 -0.001183 2.550377 -1.663318 16 1 0 -0.778586 1.040852 -2.259154 17 16 0 -2.085012 -0.000005 0.825058 18 8 0 -1.881359 0.000004 2.215101 19 8 0 -3.153545 0.000005 -0.089058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875056 2.468999 1.346703 7 H 1.089177 2.134101 3.470720 3.962754 3.393729 8 H 2.129648 1.090234 2.187598 3.499304 3.922974 9 H 3.441804 3.922974 3.499304 2.187598 1.090234 10 H 2.184217 3.393729 3.962754 3.470720 2.134101 11 C 4.218155 3.780604 2.486246 1.343609 2.441698 12 H 4.878665 4.664382 3.487029 2.137606 2.703140 13 H 4.920766 4.222018 2.773180 2.143110 3.453745 14 C 3.674788 2.441698 1.343609 2.486246 3.780604 15 H 4.045107 2.703140 2.137606 3.487029 4.664382 16 H 4.601975 3.453745 2.143110 2.773180 4.222018 17 S 5.015462 4.389542 3.567173 3.567172 4.389539 18 O 5.092220 4.730053 4.297451 4.297453 4.730056 19 O 6.097453 5.295278 4.220858 4.220861 5.295281 6 7 8 9 10 6 C 0.000000 7 H 2.184217 0.000000 8 H 3.441804 2.493087 0.000000 9 H 2.129648 4.305523 5.013074 0.000000 10 H 1.089177 2.457981 4.305523 2.493087 0.000000 11 C 3.674788 5.305101 4.658580 2.638054 4.573334 12 H 4.045107 5.937740 5.614265 2.439162 4.766467 13 H 4.601975 6.004666 4.926293 3.719224 5.562304 14 C 4.218155 4.573334 2.638054 4.658580 5.305101 15 H 4.878665 4.766467 2.439162 5.614265 5.937741 16 H 4.920766 5.562304 3.719224 4.926293 6.004666 17 S 5.015461 5.859853 4.845390 4.845385 5.859851 18 O 5.092221 5.758998 5.159135 5.159138 5.758999 19 O 6.097454 7.005673 5.675142 5.675146 7.005674 11 12 13 14 15 11 C 0.000000 12 H 1.079997 0.000000 13 H 1.081192 1.799456 0.000000 14 C 2.940917 4.020857 2.700203 0.000000 15 H 4.020857 5.100754 3.722405 1.079997 0.000000 16 H 2.700202 3.722405 2.081704 1.081192 1.799456 17 S 3.560994 4.127808 3.507494 3.560994 4.127809 18 O 4.548849 5.008162 4.724245 4.548843 5.008153 19 O 3.820751 4.349732 3.381296 3.820743 4.349722 16 17 18 19 16 H 0.000000 17 S 3.507491 0.000000 18 O 4.724238 1.404882 0.000000 19 O 3.381288 1.406191 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356718 0.5775739 0.5536353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843509667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618184717E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001368 0.000003293 0.000003166 2 6 0.000060886 -0.000005227 -0.000064843 3 6 0.000116121 0.000003618 -0.000142585 4 6 0.000116140 -0.000003633 -0.000142602 5 6 0.000060888 0.000005227 -0.000064856 6 6 -0.000001374 -0.000003288 0.000003179 7 1 -0.000005987 -0.000000753 0.000003501 8 1 0.000005276 -0.000000556 -0.000005982 9 1 0.000005281 0.000000555 -0.000005987 10 1 -0.000005987 0.000000754 0.000003499 11 6 0.000170152 0.000004743 -0.000205234 12 1 0.000014267 0.000000332 -0.000017896 13 1 0.000019145 -0.000000060 -0.000020483 14 6 0.000170154 -0.000004742 -0.000205247 15 1 0.000014268 -0.000000330 -0.000017885 16 1 0.000019149 0.000000065 -0.000020496 17 16 -0.000323339 -0.000000015 0.000560893 18 8 -0.000505094 0.000000013 0.000276312 19 8 0.000071422 0.000000002 0.000063545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560893 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280429 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70281 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868586 0.729154 0.530445 2 6 0 1.950791 1.416398 -0.175926 3 6 0 0.912226 0.743995 -0.975688 4 6 0 0.912227 -0.743995 -0.975689 5 6 0 1.950792 -1.416398 -0.175927 6 6 0 2.868587 -0.729154 0.530444 7 1 0 3.635201 1.228984 1.121010 8 1 0 1.940078 2.506525 -0.186648 9 1 0 1.940080 -2.506525 -0.186650 10 1 0 3.635201 -1.228984 1.121009 11 6 0 0.014620 -1.470409 -1.662625 12 1 0 0.006434 -2.550311 -1.672972 13 1 0 -0.769293 -1.040627 -2.270690 14 6 0 0.014618 1.470409 -1.662623 15 1 0 0.006431 2.550311 -1.672968 16 1 0 -0.769294 1.040628 -2.270688 17 16 0 -2.090273 -0.000005 0.834342 18 8 0 -1.898446 0.000005 2.226123 19 8 0 -3.151857 0.000005 -0.087874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875057 2.469008 1.346704 7 H 1.089171 2.134104 3.470727 3.962749 3.393718 8 H 2.129647 1.090232 2.187596 3.499278 3.922953 9 H 3.441797 3.922953 3.499278 2.187596 1.090232 10 H 2.184209 3.393718 3.962749 3.470727 2.134104 11 C 4.218146 3.780567 2.486195 1.343598 2.441711 12 H 4.878714 4.664382 3.486992 2.137625 2.703226 13 H 4.920635 4.221833 2.772979 2.143018 3.453708 14 C 3.674798 2.441711 1.343598 2.486195 3.780567 15 H 4.045192 2.703226 2.137625 3.486992 4.664382 16 H 4.601906 3.453708 2.143018 2.772979 4.221833 17 S 5.021385 4.399663 3.583956 3.583955 4.399661 18 O 5.111906 4.753172 4.324927 4.324930 4.753176 19 O 6.095877 5.296314 4.225932 4.225935 5.296318 6 7 8 9 10 6 C 0.000000 7 H 2.184209 0.000000 8 H 3.441797 2.493094 0.000000 9 H 2.129647 4.305512 5.013050 0.000000 10 H 1.089171 2.457969 4.305512 2.493094 0.000000 11 C 3.674798 5.305087 4.658530 2.638075 4.573348 12 H 4.045192 5.937790 5.614244 2.439275 4.766570 13 H 4.601906 6.004525 4.926075 3.719245 5.562254 14 C 4.218146 4.573348 2.638074 4.658530 5.305087 15 H 4.878714 4.766570 2.439274 5.614244 5.937790 16 H 4.920635 5.562254 3.719245 4.926075 6.004526 17 S 5.021384 5.862904 4.854775 4.854772 5.862902 18 O 5.111908 5.775198 5.180577 5.180584 5.775201 19 O 6.095878 7.002566 5.676284 5.676290 7.002569 11 12 13 14 15 11 C 0.000000 12 H 1.079983 0.000000 13 H 1.081191 1.799489 0.000000 14 C 2.940818 4.020741 2.699920 0.000000 15 H 4.020741 5.100622 3.722077 1.079983 0.000000 16 H 2.699920 3.722077 2.081255 1.081191 1.799489 17 S 3.581551 4.145704 3.531163 3.581552 4.145706 18 O 4.576495 5.033451 4.751761 4.576489 5.033441 19 O 3.829952 4.357918 3.394734 3.829946 4.357908 16 17 18 19 16 H 0.000000 17 S 3.531163 0.000000 18 O 4.751757 1.404939 0.000000 19 O 3.394728 1.406216 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293662 0.5755865 0.5508672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328149585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178873987E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000604 0.000003103 0.000000161 2 6 0.000058152 -0.000004949 -0.000061895 3 6 0.000108980 0.000003459 -0.000133049 4 6 0.000108963 -0.000003444 -0.000133037 5 6 0.000058151 0.000004949 -0.000061885 6 6 0.000000610 -0.000003109 0.000000147 7 1 -0.000005402 -0.000000712 0.000002907 8 1 0.000005038 -0.000000529 -0.000005699 9 1 0.000005033 0.000000529 -0.000005693 10 1 -0.000005403 0.000000711 0.000002909 11 6 0.000158783 0.000004436 -0.000190180 12 1 0.000013303 0.000000310 -0.000016558 13 1 0.000017865 -0.000000083 -0.000018927 14 6 0.000158774 -0.000004437 -0.000190161 15 1 0.000013300 -0.000000311 -0.000016568 16 1 0.000017861 0.000000076 -0.000018913 17 16 -0.000307012 -0.000000021 0.000532683 18 8 -0.000485557 0.000000007 0.000254777 19 8 0.000077956 0.000000014 0.000058982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532683 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375988 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94711 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868876 0.729153 0.530540 2 6 0 1.953522 1.416389 -0.179001 3 6 0 0.917495 0.743981 -0.982053 4 6 0 0.917496 -0.743981 -0.982054 5 6 0 1.953521 -1.416389 -0.179001 6 6 0 2.868876 -0.729153 0.530540 7 1 0 3.633546 1.228978 1.123615 8 1 0 1.942995 2.506513 -0.189966 9 1 0 1.942995 -2.506513 -0.189966 10 1 0 3.633545 -1.228978 1.123615 11 6 0 0.022093 -1.470361 -1.671878 12 1 0 0.013946 -2.550247 -1.682428 13 1 0 -0.760146 -1.040412 -2.281977 14 6 0 0.022090 1.470361 -1.671874 15 1 0 0.013942 2.550247 -1.682423 16 1 0 -0.760150 1.040412 -2.281972 17 16 0 -2.095524 -0.000005 0.843649 18 8 0 -1.915831 0.000005 2.237106 19 8 0 -3.149882 0.000006 -0.086856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832778 2.526943 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 1.089165 2.134107 3.470733 3.962744 3.393708 8 H 2.129646 1.090230 2.187594 3.499252 3.922931 9 H 3.441791 3.922931 3.499252 2.187594 1.090230 10 H 2.184201 3.393708 3.962744 3.470733 2.134107 11 C 4.218137 3.780532 2.486145 1.343589 2.441723 12 H 4.878762 4.664381 3.486957 2.137644 2.703309 13 H 4.920509 4.221654 2.772785 2.142930 3.453673 14 C 3.674807 2.441723 1.343589 2.486145 3.780532 15 H 4.045274 2.703309 2.137644 3.486957 4.664381 16 H 4.601840 3.453673 2.142930 2.772785 4.221654 17 S 5.027423 4.409847 3.600693 3.600692 4.409844 18 O 5.132003 4.776569 4.352497 4.352500 4.776572 19 O 6.094119 5.297109 4.230654 4.230657 5.297112 6 7 8 9 10 6 C 0.000000 7 H 2.184201 0.000000 8 H 3.441791 2.493101 0.000000 9 H 2.129646 4.305502 5.013026 0.000000 10 H 1.089165 2.457956 4.305502 2.493101 0.000000 11 C 3.674807 5.305073 4.658482 2.638094 4.573361 12 H 4.045273 5.937838 5.614223 2.439382 4.766669 13 H 4.601840 6.004391 4.925866 3.719265 5.562206 14 C 4.218137 4.573362 2.638094 4.658482 5.305073 15 H 4.878762 4.766669 2.439382 5.614223 5.937838 16 H 4.920509 5.562206 3.719265 4.925866 6.004391 17 S 5.027421 5.866091 4.864220 4.864214 5.866088 18 O 5.132004 5.791876 5.202289 5.202293 5.791878 19 O 6.094120 6.999322 5.677201 5.677206 6.999324 11 12 13 14 15 11 C 0.000000 12 H 1.079968 0.000000 13 H 1.081191 1.799522 0.000000 14 C 2.940722 4.020630 2.699648 0.000000 15 H 4.020630 5.100494 3.721761 1.079968 0.000000 16 H 2.699648 3.721761 2.080823 1.081191 1.799522 17 S 3.601961 4.163492 3.554605 3.601961 4.163493 18 O 4.604094 5.058713 4.779141 4.604087 5.058703 19 O 3.838711 4.365713 3.407619 3.838702 4.365702 16 17 18 19 16 H 0.000000 17 S 3.554603 0.000000 18 O 4.779133 1.404995 0.000000 19 O 3.407609 1.406241 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232751 0.5735786 0.5481194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846455824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707603243E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 0.000002625 0.000002929 -0.000002738 2 6 0.000055469 -0.000004650 -0.000058924 3 6 0.000101856 0.000003244 -0.000123608 4 6 0.000101875 -0.000003261 -0.000123623 5 6 0.000055472 0.000004650 -0.000058937 6 6 0.000002619 -0.000002924 -0.000002725 7 1 -0.000004809 -0.000000666 0.000002346 8 1 0.000004792 -0.000000497 -0.000005402 9 1 0.000004797 0.000000497 -0.000005407 10 1 -0.000004808 0.000000667 0.000002344 11 6 0.000147484 0.000004125 -0.000175367 12 1 0.000012353 0.000000290 -0.000015277 13 1 0.000016572 -0.000000093 -0.000017372 14 6 0.000147485 -0.000004124 -0.000175377 15 1 0.000012355 -0.000000288 -0.000015265 16 1 0.000016575 0.000000100 -0.000017384 17 16 -0.000291097 -0.000000022 0.000504676 18 8 -0.000465981 0.000000015 0.000233240 19 8 0.000084365 0.000000007 0.000054802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504676 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656869 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19141 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869278 0.729152 0.530485 2 6 0 1.956289 1.416379 -0.182108 3 6 0 0.922722 0.743968 -0.988327 4 6 0 0.922723 -0.743968 -0.988329 5 6 0 1.956290 -1.416379 -0.182110 6 6 0 2.869278 -0.729153 0.530484 7 1 0 3.632065 1.228971 1.125972 8 1 0 1.945945 2.506501 -0.193310 9 1 0 1.945947 -2.506501 -0.193313 10 1 0 3.632066 -1.228972 1.125971 11 6 0 0.029454 -1.470315 -1.680929 12 1 0 0.021344 -2.550186 -1.691672 13 1 0 -0.751167 -1.040204 -2.292985 14 6 0 0.029451 1.470316 -1.680926 15 1 0 0.021340 2.550186 -1.691667 16 1 0 -0.751169 1.040205 -2.292982 17 16 0 -2.100764 -0.000006 0.852979 18 8 0 -1.933533 0.000006 2.248043 19 8 0 -3.147599 0.000006 -0.086021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875057 2.469026 1.346707 7 H 1.089159 2.134109 3.470739 3.962738 3.393697 8 H 2.129645 1.090228 2.187592 3.499226 3.922910 9 H 3.441784 3.922910 3.499226 2.187592 1.090228 10 H 2.184193 3.393697 3.962738 3.470739 2.134109 11 C 4.218129 3.780498 2.486097 1.343579 2.441734 12 H 4.878809 4.664380 3.486922 2.137662 2.703389 13 H 4.920389 4.221483 2.772599 2.142846 3.453639 14 C 3.674816 2.441734 1.343579 2.486097 3.780498 15 H 4.045352 2.703389 2.137662 3.486922 4.664380 16 H 4.601777 3.453639 2.142847 2.772599 4.221483 17 S 5.033587 4.420094 3.617371 3.617370 4.420092 18 O 5.152539 4.800257 4.380156 4.380160 4.800262 19 O 6.092171 5.297643 4.234991 4.234994 5.297647 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.441784 2.493108 0.000000 9 H 2.129645 4.305492 5.013002 0.000000 10 H 1.089159 2.457943 4.305492 2.493108 0.000000 11 C 3.674816 5.305059 4.658435 2.638111 4.573374 12 H 4.045352 5.937883 5.614202 2.439485 4.766764 13 H 4.601777 6.004261 4.925664 3.719284 5.562160 14 C 4.218129 4.573374 2.638111 4.658435 5.305059 15 H 4.878808 4.766764 2.439485 5.614202 5.937883 16 H 4.920389 5.562160 3.719284 4.925664 6.004261 17 S 5.033585 5.869433 4.873721 4.873717 5.869431 18 O 5.152542 5.809070 5.224278 5.224286 5.809073 19 O 6.092172 6.995937 5.677871 5.677878 6.995939 11 12 13 14 15 11 C 0.000000 12 H 1.079955 0.000000 13 H 1.081192 1.799554 0.000000 14 C 2.940631 4.020524 2.699387 0.000000 15 H 4.020524 5.100372 3.721459 1.079955 0.000000 16 H 2.699387 3.721459 2.080409 1.081192 1.799554 17 S 3.622199 4.181149 3.577780 3.622200 4.181152 18 O 4.631629 5.083934 4.806346 4.631621 5.083922 19 O 3.846978 4.373076 3.419885 3.846970 4.373065 16 17 18 19 16 H 0.000000 17 S 3.577780 0.000000 18 O 4.806340 1.405052 0.000000 19 O 3.419878 1.406266 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174070 0.5715501 0.5453929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400205004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204899144E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004678 0.000002729 -0.000005462 2 6 0.000052832 -0.000004333 -0.000055995 3 6 0.000094864 0.000003054 -0.000114353 4 6 0.000094847 -0.000003037 -0.000114343 5 6 0.000052830 0.000004333 -0.000055984 6 6 0.000004685 -0.000002736 -0.000005477 7 1 -0.000004205 -0.000000620 0.000001811 8 1 0.000004562 -0.000000463 -0.000005119 9 1 0.000004558 0.000000464 -0.000005116 10 1 -0.000004205 0.000000619 0.000001812 11 6 0.000136327 0.000003799 -0.000160892 12 1 0.000011417 0.000000266 -0.000013998 13 1 0.000015290 -0.000000111 -0.000015887 14 6 0.000136318 -0.000003799 -0.000160872 15 1 0.000011413 -0.000000268 -0.000014008 16 1 0.000015286 0.000000103 -0.000015874 17 16 -0.000275690 -0.000000023 0.000476979 18 8 -0.000446433 0.000000009 0.000211704 19 8 0.000090626 0.000000015 0.000051075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476979 RMS 0.000111241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170364 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43571 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869809 0.729152 0.530264 2 6 0 1.959100 1.416370 -0.185252 3 6 0 0.927900 0.743955 -0.994500 4 6 0 0.927901 -0.743955 -0.994502 5 6 0 1.959100 -1.416370 -0.185253 6 6 0 2.869809 -0.729152 0.530264 7 1 0 3.630785 1.228965 1.128057 8 1 0 1.948936 2.506489 -0.196685 9 1 0 1.948936 -2.506489 -0.196686 10 1 0 3.630785 -1.228965 1.128057 11 6 0 0.036687 -1.470272 -1.689759 12 1 0 0.028612 -2.550128 -1.700684 13 1 0 -0.742378 -1.040005 -2.303688 14 6 0 0.036684 1.470272 -1.689755 15 1 0 0.028607 2.550128 -1.700679 16 1 0 -0.742382 1.040006 -2.303682 17 16 0 -2.105993 -0.000006 0.862328 18 8 0 -1.951573 0.000006 2.258924 19 8 0 -3.144982 0.000007 -0.085382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875058 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875058 2.469035 1.346708 7 H 1.089153 2.134111 3.470745 3.962732 3.393686 8 H 2.129645 1.090226 2.187590 3.499201 3.922888 9 H 3.441777 3.922888 3.499201 2.187590 1.090226 10 H 2.184184 3.393686 3.962732 3.470745 2.134111 11 C 4.218121 3.780465 2.486050 1.343571 2.441745 12 H 4.878853 4.664378 3.486889 2.137680 2.703466 13 H 4.920273 4.221319 2.772420 2.142766 3.453607 14 C 3.674825 2.441745 1.343571 2.486050 3.780465 15 H 4.045428 2.703466 2.137681 3.486889 4.664378 16 H 4.601717 3.453607 2.142766 2.772420 4.221319 17 S 5.039895 4.430410 3.633978 3.633977 4.430406 18 O 5.173552 4.824256 4.407902 4.407905 4.824260 19 O 6.090023 5.297898 4.238906 4.238910 5.297901 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.441777 2.493115 0.000000 9 H 2.129645 4.305481 5.012977 0.000000 10 H 1.089153 2.457930 4.305481 2.493115 0.000000 11 C 3.674825 5.305045 4.658389 2.638126 4.573385 12 H 4.045428 5.937926 5.614181 2.439583 4.766854 13 H 4.601717 6.004136 4.925470 3.719301 5.562116 14 C 4.218121 4.573385 2.638126 4.658389 5.305045 15 H 4.878853 4.766855 2.439583 5.614181 5.937927 16 H 4.920273 5.562116 3.719302 4.925470 6.004136 17 S 5.039893 5.872956 4.883286 4.883279 5.872952 18 O 5.173554 5.826828 5.246565 5.246571 5.826830 19 O 6.090025 6.992410 5.678279 5.678284 6.992412 11 12 13 14 15 11 C 0.000000 12 H 1.079941 0.000000 13 H 1.081194 1.799585 0.000000 14 C 2.940544 4.020423 2.699138 0.000000 15 H 4.020423 5.100256 3.721169 1.079941 0.000000 16 H 2.699138 3.721169 2.080011 1.081194 1.799585 17 S 3.642240 4.198653 3.600653 3.642240 4.198655 18 O 4.659077 5.109091 4.833343 4.659068 5.109079 19 O 3.854707 4.379964 3.431474 3.854698 4.379951 16 17 18 19 16 H 0.000000 17 S 3.600650 0.000000 18 O 4.833334 1.405107 0.000000 19 O 3.431463 1.406291 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117715 0.5695006 0.5426890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991440813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671410722E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006781 0.000002514 -0.000008050 2 6 0.000050245 -0.000003992 -0.000053091 3 6 0.000087985 0.000002806 -0.000105260 4 6 0.000088006 -0.000002824 -0.000105276 5 6 0.000050248 0.000003991 -0.000053102 6 6 0.000006775 -0.000002509 -0.000008039 7 1 -0.000003595 -0.000000567 0.000001312 8 1 0.000004326 -0.000000429 -0.000004830 9 1 0.000004331 0.000000429 -0.000004834 10 1 -0.000003595 0.000000569 0.000001311 11 6 0.000125317 0.000003461 -0.000146742 12 1 0.000010491 0.000000244 -0.000012775 13 1 0.000014006 -0.000000109 -0.000014421 14 6 0.000125318 -0.000003460 -0.000146753 15 1 0.000010496 -0.000000242 -0.000012764 16 1 0.000014008 0.000000117 -0.000014433 17 16 -0.000260879 -0.000000025 0.000449682 18 8 -0.000426973 0.000000017 0.000190203 19 8 0.000096707 0.000000008 0.000047862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449682 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958532 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68001 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870485 0.729150 0.529864 2 6 0 1.961959 1.416360 -0.188432 3 6 0 0.933022 0.743941 -1.000559 4 6 0 0.933023 -0.743941 -1.000560 5 6 0 1.961960 -1.416360 -0.188434 6 6 0 2.870485 -0.729151 0.529864 7 1 0 3.629730 1.228958 1.129847 8 1 0 1.951970 2.506476 -0.200088 9 1 0 1.951972 -2.506476 -0.200091 10 1 0 3.629731 -1.228958 1.129846 11 6 0 0.043775 -1.470231 -1.698343 12 1 0 0.035730 -2.550072 -1.709440 13 1 0 -0.733810 -1.039815 -2.314045 14 6 0 0.043772 1.470232 -1.698339 15 1 0 0.035726 2.550073 -1.709434 16 1 0 -0.733813 1.039816 -2.314042 17 16 0 -2.111210 -0.000007 0.871692 18 8 0 -1.969972 0.000007 2.269737 19 8 0 -3.142008 0.000007 -0.084958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875058 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875058 2.469043 1.346709 7 H 1.089147 2.134114 3.470750 3.962726 3.393675 8 H 2.129645 1.090224 2.187587 3.499175 3.922867 9 H 3.441770 3.922867 3.499175 2.187587 1.090224 10 H 2.184176 3.393675 3.962726 3.470750 2.134114 11 C 4.218113 3.780433 2.486006 1.343563 2.441754 12 H 4.878895 4.664377 3.486857 2.137698 2.703539 13 H 4.920163 4.221161 2.772249 2.142689 3.453576 14 C 3.674833 2.441754 1.343563 2.486006 3.780433 15 H 4.045500 2.703539 2.137698 3.486857 4.664377 16 H 4.601660 3.453576 2.142689 2.772249 4.221161 17 S 5.046365 4.440796 3.650498 3.650496 4.440793 18 O 5.195077 4.848580 4.435724 4.435728 4.848586 19 O 6.087669 5.297852 4.242361 4.242365 5.297857 6 7 8 9 10 6 C 0.000000 7 H 2.184176 0.000000 8 H 3.441770 2.493122 0.000000 9 H 2.129645 4.305471 5.012953 0.000000 10 H 1.089147 2.457916 4.305471 2.493122 0.000000 11 C 3.674833 5.305031 4.658345 2.638140 4.573396 12 H 4.045500 5.937968 5.614161 2.439676 4.766941 13 H 4.601660 6.004016 4.925283 3.719318 5.562073 14 C 4.218113 4.573396 2.638139 4.658345 5.305031 15 H 4.878895 4.766941 2.439676 5.614161 5.937967 16 H 4.920163 5.562073 3.719318 4.925283 6.004016 17 S 5.046364 5.876683 4.892914 4.892909 5.876680 18 O 5.195079 5.845197 5.269160 5.269170 5.845201 19 O 6.087671 6.988742 5.678402 5.678410 6.988744 11 12 13 14 15 11 C 0.000000 12 H 1.079928 0.000000 13 H 1.081197 1.799616 0.000000 14 C 2.940463 4.020327 2.698900 0.000000 15 H 4.020327 5.100145 3.720891 1.079928 0.000000 16 H 2.698900 3.720892 2.079630 1.081197 1.799616 17 S 3.662048 4.215973 3.623169 3.662050 4.215976 18 O 4.686409 5.134160 4.860081 4.686401 5.134147 19 O 3.861841 4.386327 3.442306 3.861832 4.386314 16 17 18 19 16 H 0.000000 17 S 3.623169 0.000000 18 O 4.860074 1.405162 0.000000 19 O 3.442298 1.406315 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063803 0.5674297 0.5400088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622497679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107907177E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008902 0.000002281 -0.000010465 2 6 0.000047732 -0.000003630 -0.000050224 3 6 0.000081287 0.000002575 -0.000096407 4 6 0.000081276 -0.000002564 -0.000096400 5 6 0.000047737 0.000003630 -0.000050224 6 6 0.000008907 -0.000002287 -0.000010477 7 1 -0.000002977 -0.000000514 0.000000842 8 1 0.000004113 -0.000000391 -0.000004561 9 1 0.000004112 0.000000391 -0.000004560 10 1 -0.000002977 0.000000513 0.000000842 11 6 0.000114533 0.000003114 -0.000133023 12 1 0.000009593 0.000000218 -0.000011570 13 1 0.000012739 -0.000000114 -0.000013025 14 6 0.000114528 -0.000003114 -0.000133011 15 1 0.000009590 -0.000000219 -0.000011576 16 1 0.000012738 0.000000109 -0.000013018 17 16 -0.000246741 -0.000000029 0.000422860 18 8 -0.000407669 0.000000017 0.000168771 19 8 0.000102577 0.000000013 0.000045226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422860 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079964 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92430 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871327 0.729149 0.529270 2 6 0 1.964874 1.416351 -0.191651 3 6 0 0.938080 0.743928 -1.006488 4 6 0 0.938081 -0.743928 -1.006490 5 6 0 1.964875 -1.416351 -0.191652 6 6 0 2.871327 -0.729150 0.529269 7 1 0 3.628935 1.228951 1.131312 8 1 0 1.955056 2.506464 -0.203523 9 1 0 1.955057 -2.506464 -0.203525 10 1 0 3.628935 -1.228952 1.131311 11 6 0 0.050696 -1.470193 -1.706653 12 1 0 0.042681 -2.550020 -1.717913 13 1 0 -0.725493 -1.039633 -2.324020 14 6 0 0.050693 1.470193 -1.706648 15 1 0 0.042676 2.550020 -1.717906 16 1 0 -0.725497 1.039633 -2.324015 17 16 0 -2.116415 -0.000008 0.881065 18 8 0 -1.988751 0.000008 2.280469 19 8 0 -3.138648 0.000008 -0.084766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875058 2.526870 1.487857 0.000000 5 C 2.438146 2.832702 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 1.089140 2.134115 3.470755 3.962720 3.393664 8 H 2.129644 1.090222 2.187584 3.499149 3.922845 9 H 3.441763 3.922845 3.499149 2.187584 1.090222 10 H 2.184167 3.393664 3.962720 3.470755 2.134115 11 C 4.218105 3.780402 2.485963 1.343555 2.441762 12 H 4.878936 4.664375 3.486827 2.137716 2.703610 13 H 4.920057 4.221010 2.772085 2.142616 3.453547 14 C 3.674840 2.441762 1.343555 2.485963 3.780402 15 H 4.045570 2.703610 2.137716 3.486827 4.664375 16 H 4.601605 3.453547 2.142616 2.772085 4.221010 17 S 5.053019 4.451259 3.666911 3.666909 4.451255 18 O 5.217155 4.873249 4.463614 4.463618 4.873255 19 O 6.085104 5.297489 4.245315 4.245319 5.297494 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.441763 2.493129 0.000000 9 H 2.129644 4.305460 5.012928 0.000000 10 H 1.089140 2.457903 4.305460 2.493129 0.000000 11 C 3.674840 5.305018 4.658303 2.638151 4.573405 12 H 4.045570 5.938006 5.614141 2.439764 4.767024 13 H 4.601605 6.003901 4.925104 3.719333 5.562032 14 C 4.218105 4.573405 2.638151 4.658303 5.305018 15 H 4.878936 4.767024 2.439764 5.614141 5.938006 16 H 4.920057 5.562032 3.719333 4.925104 6.003901 17 S 5.053017 5.880647 4.902612 4.902606 5.880644 18 O 5.217158 5.864236 5.292084 5.292093 5.864239 19 O 6.085106 6.984936 5.678226 5.678234 6.984939 11 12 13 14 15 11 C 0.000000 12 H 1.079915 0.000000 13 H 1.081200 1.799646 0.000000 14 C 2.940386 4.020237 2.698674 0.000000 15 H 4.020237 5.100040 3.720627 1.079915 0.000000 16 H 2.698674 3.720627 2.079266 1.081200 1.799646 17 S 3.681589 4.233077 3.645278 3.681590 4.233080 18 O 4.713595 5.159110 4.886511 4.713585 5.159095 19 O 3.868323 4.392114 3.452308 3.868313 4.392099 16 17 18 19 16 H 0.000000 17 S 3.645276 0.000000 18 O 4.886502 1.405215 0.000000 19 O 3.452297 1.406339 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012471 0.5653370 0.5373538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296050948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515273652E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011051 0.000002044 -0.000012722 2 6 0.000045323 -0.000003248 -0.000047443 3 6 0.000074755 0.000002305 -0.000087777 4 6 0.000074760 -0.000002309 -0.000087783 5 6 0.000045323 0.000003248 -0.000047446 6 6 0.000011050 -0.000002043 -0.000012720 7 1 -0.000002358 -0.000000456 0.000000412 8 1 0.000003896 -0.000000352 -0.000004283 9 1 0.000003897 0.000000352 -0.000004284 10 1 -0.000002358 0.000000456 0.000000412 11 6 0.000104000 0.000002757 -0.000119732 12 1 0.000008710 0.000000194 -0.000010411 13 1 0.000011487 -0.000000108 -0.000011669 14 6 0.000103996 -0.000002757 -0.000119729 15 1 0.000008709 -0.000000194 -0.000010408 16 1 0.000011486 0.000000109 -0.000011671 17 16 -0.000233356 -0.000000031 0.000396598 18 8 -0.000388577 0.000000019 0.000147424 19 8 0.000108206 0.000000013 0.000043233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396598 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601855 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16859 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872358 0.729148 0.528463 2 6 0 1.967851 1.416341 -0.194909 3 6 0 0.943064 0.743916 -1.012272 4 6 0 0.943065 -0.743916 -1.012274 5 6 0 1.967852 -1.416341 -0.194911 6 6 0 2.872358 -0.729148 0.528462 7 1 0 3.628432 1.228944 1.132422 8 1 0 1.958199 2.506451 -0.206990 9 1 0 1.958200 -2.506451 -0.206993 10 1 0 3.628432 -1.228945 1.132421 11 6 0 0.057428 -1.470157 -1.714656 12 1 0 0.049439 -2.549970 -1.726070 13 1 0 -0.717463 -1.039459 -2.333562 14 6 0 0.057425 1.470158 -1.714651 15 1 0 0.049434 2.549971 -1.726062 16 1 0 -0.717468 1.039459 -2.333557 17 16 0 -2.121606 -0.000009 0.890439 18 8 0 -2.007934 0.000009 2.291101 19 8 0 -3.134878 0.000008 -0.084823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 H 4.878976 4.664374 3.486797 2.137734 2.703677 13 H 4.919956 4.220865 2.771927 2.142546 3.453519 14 C 3.674847 2.441770 1.343547 2.485923 3.780373 15 H 4.045637 2.703677 2.137734 3.486797 4.664374 16 H 4.601553 3.453519 2.142546 2.771927 4.220865 17 S 5.059878 4.461804 3.683196 3.683195 4.461800 18 O 5.239827 4.898277 4.491554 4.491559 4.898284 19 O 6.082323 5.296789 4.247725 4.247730 5.296794 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 H 4.045637 5.938043 5.614122 2.439848 4.767103 13 H 4.601553 6.003791 4.924932 3.719347 5.561992 14 C 4.218098 4.573412 2.638160 4.658262 5.305004 15 H 4.878975 4.767103 2.439848 5.614122 5.938043 16 H 4.919957 5.561992 3.719347 4.924932 6.003791 17 S 5.059876 5.884880 4.912382 4.912376 5.884877 18 O 5.239830 5.883999 5.315348 5.315359 5.884003 19 O 6.082325 6.980998 5.677730 5.677739 6.981001 11 12 13 14 15 11 C 0.000000 12 H 1.079903 0.000000 13 H 1.081205 1.799676 0.000000 14 C 2.940315 4.020152 2.698458 0.000000 15 H 4.020152 5.099941 3.720375 1.079903 0.000000 16 H 2.698458 3.720375 2.078918 1.081205 1.799676 17 S 3.700817 4.249925 3.666914 3.700819 4.249928 18 O 4.740591 5.183902 4.912567 4.740580 5.183886 19 O 3.874089 4.397268 3.461389 3.874078 4.397251 16 17 18 19 16 H 0.000000 17 S 3.666913 0.000000 18 O 4.912558 1.405267 0.000000 19 O 3.461378 1.406363 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963875 0.5632220 0.5347259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015158903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic IRC PM6.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894505678E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013214 0.000001787 -0.000014811 2 6 0.000043004 -0.000002847 -0.000044717 3 6 0.000068451 0.000002024 -0.000079434 4 6 0.000068451 -0.000002022 -0.000079435 5 6 0.000043006 0.000002847 -0.000044718 6 6 0.000013215 -0.000001788 -0.000014813 7 1 -0.000001739 -0.000000396 0.000000014 8 1 0.000003693 -0.000000311 -0.000004017 9 1 0.000003693 0.000000311 -0.000004017 10 1 -0.000001739 0.000000396 0.000000014 11 6 0.000093756 0.000002392 -0.000106917 12 1 0.000007857 0.000000168 -0.000009291 13 1 0.000010256 -0.000000101 -0.000010375 14 6 0.000093750 -0.000002392 -0.000106911 15 1 0.000007856 -0.000000168 -0.000009293 16 1 0.000010255 0.000000100 -0.000010372 17 16 -0.000220803 -0.000000033 0.000370968 18 8 -0.000369750 0.000000020 0.000126195 19 8 0.000113573 0.000000014 0.000041929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370968 RMS 0.000086391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599706 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41288 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41288 2 -0.01735 -14.16859 3 -0.01731 -13.92430 4 -0.01727 -13.68001 5 -0.01722 -13.43571 6 -0.01717 -13.19141 7 -0.01712 -12.94711 8 -0.01706 -12.70281 9 -0.01700 -12.45851 10 -0.01694 -12.21421 11 -0.01688 -11.96991 12 -0.01681 -11.72560 13 -0.01673 -11.48130 14 -0.01666 -11.23700 15 -0.01658 -10.99269 16 -0.01650 -10.74839 17 -0.01641 -10.50408 18 -0.01632 -10.25978 19 -0.01623 -10.01547 20 -0.01614 -9.77117 21 -0.01604 -9.52686 22 -0.01593 -9.28256 23 -0.01583 -9.03825 24 -0.01572 -8.79395 25 -0.01560 -8.54965 26 -0.01549 -8.30534 27 -0.01536 -8.06104 28 -0.01523 -7.81674 29 -0.01510 -7.57243 30 -0.01495 -7.32813 31 -0.01480 -7.08383 32 -0.01464 -6.83953 33 -0.01447 -6.59522 34 -0.01429 -6.35092 35 -0.01409 -6.10662 36 -0.01388 -5.86231 37 -0.01366 -5.61801 38 -0.01341 -5.37371 39 -0.01315 -5.12941 40 -0.01286 -4.88512 41 -0.01255 -4.64084 42 -0.01221 -4.39657 43 -0.01184 -4.15230 44 -0.01143 -3.90804 45 -0.01098 -3.66380 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44258 51 -0.00718 -2.19833 52 -0.00634 -1.95408 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22129 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19839 70 -0.03853 2.44266 71 -0.04447 2.68693 72 -0.05023 2.93120 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06548 3.66397 76 -0.06964 3.90817 77 -0.07325 4.15231 78 -0.07630 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88397 81 -0.08267 5.12781 82 -0.08414 5.37178 83 -0.08540 5.61583 84 -0.08648 5.85987 85 -0.08740 6.10385 86 -0.08822 6.34780 87 -0.08895 6.59177 88 -0.08963 6.83582 89 -0.09026 7.07996 90 -0.09087 7.32417 91 -0.09145 7.56842 92 -0.09202 7.81270 93 -0.09257 8.05698 94 -0.09310 8.30128 95 -0.09362 8.54558 96 -0.09413 8.78988 97 -0.09462 9.03418 98 -0.09510 9.27849 99 -0.09556 9.52279 100 -0.09601 9.76709 101 -0.09645 10.01140 102 -0.09687 10.25570 103 -0.09728 10.50000 104 -0.09768 10.74431 105 -0.09807 10.98861 106 -0.09845 11.23291 107 -0.09881 11.47722 108 -0.09916 11.72152 109 -0.09950 11.96583 110 -0.09983 12.21013 111 -0.10014 12.45443 112 -0.10045 12.69874 113 -0.10075 12.94304 114 -0.10103 13.18735 115 -0.10130 13.43165 116 -0.10157 13.67595 117 -0.10182 13.92026 118 -0.10207 14.16456 119 -0.10230 14.40887 120 -0.10252 14.65317 121 -0.10274 14.89748 122 -0.10295 15.14178 123 -0.10314 15.38608 124 -0.10333 15.63039 125 -0.10351 15.87469 126 -0.10369 16.11899 127 -0.10385 16.36330 128 -0.10400 16.60760 129 -0.10415 16.85190 130 -0.10429 17.09621 131 -0.10442 17.34051 132 -0.10455 17.58482 133 -0.10467 17.82912 134 -0.10478 18.07342 135 -0.10488 18.31773 136 -0.10498 18.56203 137 -0.10507 18.80634 138 -0.10515 19.05064 139 -0.10523 19.29495 140 -0.10529 19.53925 141 -0.10536 19.78356 142 -0.10541 20.02786 143 -0.10547 20.27217 144 -0.10551 20.51648 145 -0.10555 20.76078 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872358 0.729148 0.528463 2 6 0 1.967851 1.416341 -0.194909 3 6 0 0.943064 0.743916 -1.012272 4 6 0 0.943065 -0.743916 -1.012274 5 6 0 1.967852 -1.416341 -0.194911 6 6 0 2.872358 -0.729148 0.528462 7 1 0 3.628432 1.228944 1.132422 8 1 0 1.958199 2.506451 -0.206990 9 1 0 1.958200 -2.506451 -0.206993 10 1 0 3.628432 -1.228945 1.132421 11 6 0 0.057428 -1.470157 -1.714656 12 1 0 0.049439 -2.549970 -1.726070 13 1 0 -0.717463 -1.039459 -2.333562 14 6 0 0.057425 1.470158 -1.714651 15 1 0 0.049434 2.549971 -1.726062 16 1 0 -0.717468 1.039459 -2.333557 17 16 0 -2.121606 -0.000009 0.890439 18 8 0 -2.007934 0.000009 2.291101 19 8 0 -3.134878 0.000008 -0.084823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 H 4.878976 4.664374 3.486797 2.137734 2.703677 13 H 4.919956 4.220865 2.771927 2.142546 3.453519 14 C 3.674847 2.441770 1.343547 2.485923 3.780373 15 H 4.045637 2.703677 2.137734 3.486797 4.664374 16 H 4.601553 3.453519 2.142546 2.771927 4.220865 17 S 5.059878 4.461804 3.683196 3.683195 4.461800 18 O 5.239827 4.898277 4.491554 4.491559 4.898284 19 O 6.082323 5.296789 4.247725 4.247730 5.296794 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 H 4.045637 5.938043 5.614122 2.439848 4.767103 13 H 4.601553 6.003791 4.924932 3.719347 5.561992 14 C 4.218098 4.573412 2.638160 4.658262 5.305004 15 H 4.878975 4.767103 2.439848 5.614122 5.938043 16 H 4.919957 5.561992 3.719347 4.924932 6.003791 17 S 5.059876 5.884880 4.912382 4.912376 5.884877 18 O 5.239830 5.883999 5.315348 5.315359 5.884003 19 O 6.082325 6.980998 5.677730 5.677739 6.981001 11 12 13 14 15 11 C 0.000000 12 H 1.079903 0.000000 13 H 1.081205 1.799676 0.000000 14 C 2.940315 4.020152 2.698458 0.000000 15 H 4.020152 5.099941 3.720375 1.079903 0.000000 16 H 2.698458 3.720375 2.078918 1.081205 1.799676 17 S 3.700817 4.249925 3.666914 3.700819 4.249928 18 O 4.740591 5.183902 4.912567 4.740580 5.183886 19 O 3.874089 4.397268 3.461389 3.874078 4.397251 16 17 18 19 16 H 0.000000 17 S 3.666913 0.000000 18 O 4.912558 1.405267 0.000000 19 O 3.461378 1.406363 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963875 0.5632220 0.5347259 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946355 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133031 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369079 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841572 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836006 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576386 Mulliken charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369079 12 H 0.158428 13 H 0.163994 14 C -0.369079 15 H 0.158428 16 H 0.163994 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021894 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 C -0.046657 14 C -0.046656 17 S 1.143274 18 O -0.567730 19 O -0.576386 APT charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369079 12 H 0.158428 13 H 0.163994 14 C -0.369079 15 H 0.158428 16 H 0.163994 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021894 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 C -0.046657 14 C -0.046656 17 S 1.143274 18 O -0.567730 19 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= -0.0001 Z= -0.6505 Tot= 2.5798 N-N= 3.206015158903D+02 E-N=-5.697957512500D+02 KE=-3.403485691734D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 12 minutes 29.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:31:28 2017.