Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7348. 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 21-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk Default route: MaxDisk=10GB --------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 integral=grid=ultrafine --------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.49495 -0.21212 0. C -2.64807 -0.6278 0.57579 C -3.62901 0.3211 1.09749 C -3.32825 1.74298 0.96486 C -2.08321 2.12486 0.30767 C -1.20309 1.19905 -0.14184 H -5.46077 0.45884 2.24036 H -0.75588 -0.92149 -0.37286 H -2.87668 -1.68694 0.68729 C -4.84519 -0.11681 1.55694 C -4.25647 2.69324 1.30218 H -1.88579 3.19236 0.20299 H -0.26612 1.4804 -0.61718 H -4.14685 3.73277 1.0159 S -6.19765 0.75888 -0.15254 O -5.67301 2.11396 -0.10288 O -7.46879 0.27627 0.28342 H -5.10322 -1.16801 1.5769 H -5.08093 2.52026 1.98424 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 -1.494950 -0.212121 0.000000 2 6 0 -2.648069 -0.627802 0.575791 3 6 0 -3.629006 0.321102 1.097494 4 6 0 -3.328246 1.742985 0.964858 5 6 0 -2.083212 2.124858 0.307671 6 6 0 -1.203095 1.199052 -0.141844 7 1 0 -5.460770 0.458840 2.240364 8 1 0 -0.755882 -0.921494 -0.372856 9 1 0 -2.876684 -1.686942 0.687295 10 6 0 -4.845187 -0.116810 1.556943 11 6 0 -4.256470 2.693240 1.302175 12 1 0 -1.885785 3.192360 0.202994 13 1 0 -0.266118 1.480401 -0.617179 14 1 0 -4.146851 3.732770 1.015904 15 16 0 -6.197646 0.758881 -0.152538 16 8 0 -5.673009 2.113960 -0.102876 17 8 0 -7.468795 0.276265 0.283422 18 1 0 -5.103215 -1.168013 1.576901 19 1 0 -5.080931 2.520263 1.984241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458254 1.461105 0.000000 4 C 2.848573 2.496927 1.459383 0.000000 5 C 2.429442 2.822781 2.503365 1.458710 0.000000 6 C 1.448002 2.437283 2.862132 2.457014 1.354174 7 H 4.604037 3.444254 2.163443 2.797070 4.233063 8 H 1.090162 2.136951 3.458441 3.937764 3.391929 9 H 2.134634 1.089255 2.183230 3.470641 3.911974 10 C 3.695571 2.459898 1.371844 2.471944 3.770181 11 C 4.214591 3.760839 2.462244 1.370536 2.456654 12 H 3.432849 3.913271 3.476071 2.182159 1.090639 13 H 2.180726 3.397262 3.948809 3.456648 2.138340 14 H 4.860742 4.631915 3.451710 2.152200 2.710274 15 S 4.804318 3.879800 2.890008 3.232722 4.359617 16 O 4.783035 4.138612 2.972066 2.602997 3.613214 17 O 6.000473 4.913473 3.925392 4.445196 5.694066 18 H 4.052151 2.705881 2.149555 3.463960 4.644822 19 H 4.925688 4.220529 2.780417 2.171453 3.457392 6 7 8 9 10 6 C 0.000000 7 H 4.934636 0.000000 8 H 2.179468 5.556097 0.000000 9 H 3.437635 3.700528 2.491512 0.000000 10 C 4.228735 1.085072 4.592826 2.663945 0.000000 11 C 3.693357 2.706119 5.303409 4.633345 2.882339 12 H 2.135007 4.939992 4.304891 5.002401 4.641318 13 H 1.087670 6.016107 2.463466 4.306829 5.314673 14 H 4.052877 3.734207 5.923639 5.576252 3.949641 15 S 5.013921 2.521705 5.699561 4.209057 2.349108 16 O 4.562753 2.876672 5.784895 4.784418 2.901141 17 O 6.347549 2.809826 6.850440 5.010467 2.942734 18 H 4.875246 1.792953 4.770915 2.453187 1.082592 19 H 4.615566 2.111715 6.008964 4.923550 2.681848 11 12 13 14 15 11 C 0.000000 12 H 2.660350 0.000000 13 H 4.591057 2.495357 0.000000 14 H 1.083785 2.462780 4.774957 0.000000 15 S 3.102596 4.963906 5.993288 3.796713 0.000000 16 O 2.077575 3.949629 5.468123 2.490256 1.453942 17 O 4.147126 6.299212 7.357960 4.849666 1.427865 18 H 3.962541 5.590378 5.935115 5.024642 2.810989 19 H 1.083915 3.719343 5.570559 1.811176 2.985857 16 17 18 19 16 O 0.000000 17 O 2.598306 0.000000 18 H 3.730638 3.058594 0.000000 19 H 2.207191 3.691910 3.710768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113228 0.6908288 0.5919250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3135706819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372777477128E-02 A.U. after 21 cycles NFock= 20 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51311 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795521 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142493 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069797 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221125 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821428 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543421 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089212 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852242 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801866 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638797 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633155 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823313 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852402 Mulliken charges: 1 1 C -0.055115 2 C -0.259780 3 C 0.204479 4 C -0.142493 5 C -0.069797 6 C -0.221125 7 H 0.178572 8 H 0.141274 9 H 0.160585 10 C -0.543421 11 C -0.089212 12 H 0.143325 13 H 0.154485 14 H 0.147758 15 S 1.198134 16 O -0.638797 17 O -0.633155 18 H 0.176687 19 H 0.147598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099195 3 C 0.204479 4 C -0.142493 5 C 0.073528 6 C -0.066640 10 C -0.188162 11 C 0.206143 15 S 1.198134 16 O -0.638797 17 O -0.633155 APT charges: 1 1 C -0.055115 2 C -0.259780 3 C 0.204479 4 C -0.142493 5 C -0.069797 6 C -0.221125 7 H 0.178572 8 H 0.141274 9 H 0.160585 10 C -0.543421 11 C -0.089212 12 H 0.143325 13 H 0.154485 14 H 0.147758 15 S 1.198134 16 O -0.638797 17 O -0.633155 18 H 0.176687 19 H 0.147598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099195 3 C 0.204479 4 C -0.142493 5 C 0.073528 6 C -0.066640 10 C -0.188162 11 C 0.206143 15 S 1.198134 16 O -0.638797 17 O -0.633155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5580 Z= -0.3794 Tot= 2.9000 N-N= 3.373135706819D+02 E-N=-6.031439645340D+02 KE=-3.430466814076D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.260 14.941 106.597 -18.816 -1.835 37.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000932 -0.000001732 0.000000394 2 6 0.000001604 -0.000001010 -0.000001590 3 6 -0.000004592 -0.000003973 0.000000719 4 6 -0.000004469 0.000006144 0.000010968 5 6 0.000001726 0.000001114 -0.000002899 6 6 -0.000000677 0.000002330 -0.000000124 7 1 0.000000710 -0.000000830 0.000000851 8 1 -0.000000071 0.000000044 0.000000063 9 1 0.000000103 -0.000000020 0.000000009 10 6 -0.000003717 -0.000000273 0.000001022 11 6 0.000007934 0.000002822 -0.000001979 12 1 0.000000291 -0.000000092 0.000000531 13 1 0.000000181 0.000000012 0.000000350 14 1 -0.000003754 -0.000003267 -0.000005021 15 16 0.000002286 0.000013068 -0.000012674 16 8 -0.000006171 -0.000011187 0.000001697 17 8 0.000006489 -0.000001249 0.000006701 18 1 -0.000000804 0.000000258 -0.000000908 19 1 0.000003863 -0.000002160 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013068 RMS 0.000004193 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 0.2693 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 2.766610 -1.137271 -0.432197 2 6 0 1.612210 -1.553246 0.144147 3 6 0 0.632377 -0.603995 0.661517 4 6 0 0.931686 0.813427 0.528650 5 6 0 2.175193 1.198057 -0.124570 6 6 0 3.057758 0.272145 -0.573741 7 1 0 -1.197517 -0.470551 1.811009 8 1 0 3.505152 -1.847634 -0.804369 9 1 0 1.384283 -2.612413 0.255915 10 6 0 -0.594559 -1.039161 1.109817 11 6 0 -0.011630 1.761341 0.853736 12 1 0 2.372739 2.265507 -0.228883 13 1 0 3.994841 0.555340 -1.047604 14 1 0 0.093734 2.799102 0.557883 15 16 0 -1.930310 -0.169388 -0.579375 16 8 0 -1.399372 1.190520 -0.523200 17 8 0 -3.206547 -0.647299 -0.148436 18 1 0 -0.849581 -2.091286 1.130321 19 1 0 -0.818483 1.591805 1.558697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355672 0.000000 3 C 2.456734 1.459048 0.000000 4 C 2.845241 2.492407 1.454759 0.000000 5 C 2.428614 2.821138 2.499121 1.456346 0.000000 6 C 1.446118 2.436601 2.859363 2.455286 1.355724 7 H 4.603346 3.441689 2.165098 2.797597 4.231535 8 H 1.090216 2.137657 3.456631 3.934579 3.392219 9 H 2.135502 1.089164 2.182572 3.466354 3.910241 10 C 3.699309 2.463053 1.376849 2.469668 3.768339 11 C 4.215945 3.758571 2.458964 1.376251 2.461009 12 H 3.431526 3.911576 3.472134 2.181519 1.090576 13 H 2.179957 3.397549 3.946051 3.454577 2.139205 14 H 4.859996 4.628161 3.447020 2.155441 2.713219 15 S 4.797866 3.871433 2.880288 3.222525 4.351081 16 O 4.773081 4.128345 2.958351 2.585038 3.596732 17 O 5.999933 4.911900 3.923676 4.440399 5.689379 18 H 4.053202 2.706001 2.151281 3.460098 4.641528 19 H 4.925891 4.219071 2.780551 2.174848 3.456952 6 7 8 9 10 6 C 0.000000 7 H 4.934166 0.000000 8 H 2.178718 5.554427 0.000000 9 H 3.436499 3.697510 2.491421 0.000000 10 C 4.230048 1.085609 4.596234 2.668349 0.000000 11 C 3.698180 2.702599 5.304881 4.629869 2.871967 12 H 2.135806 4.939019 4.304819 5.000618 4.638729 13 H 1.087599 6.015373 2.464395 4.306836 5.315966 14 H 4.056047 3.732062 5.923315 5.571463 3.938355 15 S 5.007575 2.518258 5.693099 4.201501 2.322522 16 O 4.551041 2.872008 5.776140 4.776825 2.878532 17 O 6.345690 2.811915 6.849669 5.010079 2.925618 18 H 4.874108 1.791976 4.771383 2.454854 1.082785 19 H 4.616713 2.112023 6.008963 4.921876 2.678361 11 12 13 14 15 11 C 0.000000 12 H 2.666733 0.000000 13 H 4.595796 2.495233 0.000000 14 H 1.084242 2.469330 4.778147 0.000000 15 S 3.076175 4.956591 5.987644 3.768560 0.000000 16 O 2.036570 3.933325 5.456738 2.446557 1.460958 17 O 4.124729 6.294390 7.356279 4.823735 1.429297 18 H 3.952391 5.586809 5.934342 5.013325 2.790113 19 H 1.084769 3.719304 5.570920 1.814204 2.984847 16 17 18 19 16 O 0.000000 17 O 2.604593 0.000000 18 H 3.715730 3.045588 0.000000 19 H 2.198354 3.691983 3.708050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253195 0.6934709 0.5933345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6668649458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 8.052371 -1.750301 -0.817822 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392350968178E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158893 0.000279113 0.000023125 2 6 -0.000264879 0.000149451 0.000258201 3 6 0.000441221 0.000336592 -0.000526481 4 6 0.000232925 -0.000744786 -0.000489212 5 6 -0.000479424 -0.000001038 0.000208379 6 6 0.000014418 -0.000250389 0.000087684 7 1 0.000117720 -0.000117212 0.000043959 8 1 -0.000005284 0.000003354 0.000008852 9 1 -0.000003796 0.000008906 0.000010078 10 6 -0.001702982 0.000531864 -0.001633813 11 6 -0.002596975 -0.000543958 -0.001914370 12 1 -0.000025423 -0.000005761 0.000006483 13 1 -0.000005688 0.000011873 0.000018682 14 1 -0.000157540 -0.000078198 -0.000178961 15 16 0.001716118 -0.001059676 0.001842247 16 8 0.002281907 0.001027889 0.002077144 17 8 0.000135498 0.000376658 0.000190336 18 1 -0.000047398 0.000019977 -0.000087446 19 1 0.000190689 0.000055342 0.000055114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596975 RMS 0.000805472 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 = 0.000003620 at pt 43 Maximum DWI gradient std dev = 0.071004960 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.26916 # 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 2.767188 -1.135848 -0.431795 2 6 0 1.611146 -1.552119 0.145596 3 6 0 0.633495 -0.602297 0.658370 4 6 0 0.931370 0.809661 0.525476 5 6 0 2.172524 1.197574 -0.123405 6 6 0 3.057617 0.271159 -0.572940 7 1 0 -1.193154 -0.474543 1.817500 8 1 0 3.504659 -1.847590 -0.803623 9 1 0 1.383826 -2.611332 0.257084 10 6 0 -0.605475 -1.034630 1.096295 11 6 0 -0.029042 1.755694 0.838066 12 1 0 2.370411 2.264870 -0.227785 13 1 0 3.994420 0.556565 -1.045867 14 1 0 0.075674 2.792234 0.535927 15 16 0 -1.924884 -0.171669 -0.573897 16 8 0 -1.386490 1.195024 -0.510759 17 8 0 -3.205919 -0.645247 -0.147313 18 1 0 -0.855443 -2.088142 1.119518 19 1 0 -0.814801 1.591157 1.568576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357606 0.000000 3 C 2.454747 1.456332 0.000000 4 C 2.841056 2.486847 1.449143 0.000000 5 C 2.427671 2.819276 2.493856 1.453267 0.000000 6 C 1.443586 2.435758 2.855769 2.453044 1.357834 7 H 4.602277 3.438100 2.167152 2.798590 4.229760 8 H 1.090273 2.138623 3.454238 3.930560 3.392684 9 H 2.136656 1.089053 2.181800 3.461206 3.908271 10 C 3.704073 2.466786 1.383378 2.467617 3.766653 11 C 4.218111 3.756509 2.455884 1.383865 2.466336 12 H 3.429859 3.909642 3.467390 2.180797 1.090493 13 H 2.178864 3.397959 3.942487 3.451876 2.140358 14 H 4.859070 4.624223 3.442237 2.159380 2.715592 15 S 4.792220 3.863525 2.872147 3.214004 4.343561 16 O 4.763637 4.118667 2.945770 2.568027 3.580032 17 O 5.999969 4.910431 3.923273 4.436955 5.685439 18 H 4.054244 2.705533 2.153446 3.455843 4.637819 19 H 4.926326 4.217853 2.781596 2.178970 3.455694 6 7 8 9 10 6 C 0.000000 7 H 4.933490 0.000000 8 H 2.177650 5.552025 0.000000 9 H 3.435007 3.693452 2.491252 0.000000 10 C 4.231982 1.085910 4.600412 2.673496 0.000000 11 C 3.704354 2.699705 5.307150 4.626517 2.860921 12 H 2.136882 4.938276 4.304699 4.998580 4.636355 13 H 1.087528 6.014397 2.465464 4.306792 5.317875 14 H 4.059235 3.731512 5.922862 5.566646 3.927195 15 S 5.002141 2.519115 5.686952 4.194049 2.296756 16 O 4.539546 2.871519 5.767721 4.769967 2.857265 17 O 6.344513 2.817952 6.848958 5.009470 2.908693 18 H 4.872654 1.790231 4.771459 2.455982 1.083010 19 H 4.617803 2.114765 6.009163 4.920863 2.676121 11 12 13 14 15 11 C 0.000000 12 H 2.674448 0.000000 13 H 4.601669 2.494988 0.000000 14 H 1.084743 2.475316 4.780885 0.000000 15 S 3.050015 4.950362 5.982578 3.744151 0.000000 16 O 1.994077 3.916497 5.445012 2.405110 1.470274 17 O 4.102200 6.290526 7.355042 4.801245 1.430840 18 H 3.941730 5.583016 5.933342 5.002562 2.772044 19 H 1.085420 3.718384 5.570844 1.817112 2.988316 16 17 18 19 16 O 0.000000 17 O 2.613239 0.000000 18 H 3.703916 3.035052 0.000000 19 H 2.192575 3.696380 3.706824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384677 0.6958629 0.5945914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9839694203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000206 -0.000078 -0.000122 Rot= 1.000000 0.000031 0.000004 -0.000024 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) = -0.464273332420E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317255 0.000585564 0.000061412 2 6 -0.000513630 0.000377655 0.000574426 3 6 0.000801259 0.000661562 -0.001170107 4 6 0.000318344 -0.001526993 -0.001142000 5 6 -0.001004037 -0.000077099 0.000499031 6 6 0.000018852 -0.000513568 0.000222505 7 1 0.000218721 -0.000199605 0.000137555 8 1 -0.000016161 0.000003561 0.000015971 9 1 -0.000011901 0.000025499 0.000026057 10 6 -0.003887367 0.001429618 -0.004111533 11 6 -0.006151012 -0.001623273 -0.004907737 12 1 -0.000060102 -0.000016162 0.000024262 13 1 -0.000012222 0.000030906 0.000040075 14 1 -0.000425607 -0.000161084 -0.000502444 15 16 0.004313375 -0.002397357 0.004548840 16 8 0.005684680 0.002444033 0.005281815 17 8 0.000246129 0.000819511 0.000464619 18 1 -0.000134540 0.000072385 -0.000245806 19 1 0.000297964 0.000064846 0.000183060 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151012 RMS 0.001966950 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 = 0.000005250 at pt 68 Maximum DWI gradient std dev = 0.038636280 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.53825 # 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 2.767960 -1.134269 -0.431550 2 6 0 1.609958 -1.550947 0.147181 3 6 0 0.635273 -0.600473 0.655083 4 6 0 0.931699 0.805553 0.522235 5 6 0 2.169869 1.197137 -0.121970 6 6 0 3.057608 0.269846 -0.572235 7 1 0 -1.187396 -0.479330 1.825447 8 1 0 3.504034 -1.847635 -0.803185 9 1 0 1.383316 -2.610253 0.258010 10 6 0 -0.616603 -1.030043 1.083382 11 6 0 -0.047051 1.750206 0.822489 12 1 0 2.368271 2.264195 -0.226798 13 1 0 3.993909 0.557731 -1.044528 14 1 0 0.059708 2.786090 0.516599 15 16 0 -1.919884 -0.174306 -0.568740 16 8 0 -1.373379 1.200619 -0.498507 17 8 0 -3.205575 -0.643557 -0.146208 18 1 0 -0.860289 -2.085200 1.110419 19 1 0 -0.809567 1.591666 1.579465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359970 0.000000 3 C 2.452359 1.453058 0.000000 4 C 2.836277 2.480684 1.443061 0.000000 5 C 2.426727 2.817430 2.488011 1.449623 0.000000 6 C 1.440565 2.434859 2.851574 2.450375 1.360399 7 H 4.600850 3.433676 2.169458 2.799973 4.227790 8 H 1.090325 2.139799 3.451340 3.925946 3.393329 9 H 2.138051 1.088935 2.180929 3.455648 3.906312 10 C 3.709602 2.470909 1.391102 2.466077 3.765320 11 C 4.221030 3.754908 2.453423 1.393009 2.472372 12 H 3.428007 3.907712 3.462272 2.180007 1.090397 13 H 2.177512 3.398517 3.938344 3.448666 2.141746 14 H 4.858274 4.620566 3.437915 2.164007 2.717595 15 S 4.787090 3.855836 2.864994 3.206536 4.336651 16 O 4.754669 4.109542 2.934176 2.551740 3.563201 17 O 6.000445 4.909053 3.923778 4.434385 5.681914 18 H 4.055383 2.704695 2.156026 3.451613 4.634046 19 H 4.926825 4.216819 2.783436 2.183510 3.453632 6 7 8 9 10 6 C 0.000000 7 H 4.932565 0.000000 8 H 2.176318 5.549007 0.000000 9 H 3.433297 3.688665 2.491017 0.000000 10 C 4.234455 1.086163 4.605132 2.679175 0.000000 11 C 3.711553 2.697619 5.310130 4.623656 2.849955 12 H 2.138209 4.937754 4.304570 4.996541 4.634442 13 H 1.087474 6.013167 2.466579 4.306730 5.320325 14 H 4.062566 3.732468 5.922551 5.562313 3.916824 15 S 4.997270 2.522244 5.681010 4.186703 2.271637 16 O 4.528291 2.873602 5.759674 4.763868 2.837417 17 O 6.343758 2.826207 6.848377 5.008913 2.892065 18 H 4.871086 1.788038 4.771334 2.456837 1.083268 19 H 4.618665 2.119502 6.009406 4.920478 2.675199 11 12 13 14 15 11 C 0.000000 12 H 2.683090 0.000000 13 H 4.608374 2.494675 0.000000 14 H 1.085366 2.480822 4.783371 0.000000 15 S 3.024363 4.944845 5.977893 3.722995 0.000000 16 O 1.950954 3.899355 5.433160 2.365988 1.481223 17 O 4.079798 6.287232 7.354091 4.781617 1.432386 18 H 3.931234 5.579336 5.932295 4.992843 2.755691 19 H 1.086084 3.716657 5.570256 1.819882 2.994370 16 17 18 19 16 O 0.000000 17 O 2.623365 0.000000 18 H 3.694389 3.026188 0.000000 19 H 2.188326 3.703380 3.707010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508002 0.6980823 0.5957210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2723467182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000143 -0.000069 -0.000060 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610282931416E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590290 0.001037612 0.000069520 2 6 -0.000863642 0.000708478 0.001040119 3 6 0.001423142 0.001082739 -0.002068191 4 6 0.000579071 -0.002603684 -0.002012335 5 6 -0.001678974 -0.000181905 0.000981000 6 6 0.000062229 -0.000962354 0.000376524 7 1 0.000384612 -0.000323499 0.000332786 8 1 -0.000035730 0.000000421 0.000016119 9 1 -0.000025156 0.000049213 0.000039397 10 6 -0.006853214 0.002699856 -0.007307678 11 6 -0.011128165 -0.003099976 -0.009032676 12 1 -0.000102968 -0.000032927 0.000044943 13 1 -0.000024872 0.000055982 0.000055659 14 1 -0.000732454 -0.000277622 -0.000868289 15 16 0.007480801 -0.004546530 0.007875366 16 8 0.010441773 0.004917245 0.009591874 17 8 0.000239354 0.001236080 0.000865872 18 1 -0.000221648 0.000136252 -0.000413718 19 1 0.000465554 0.000104621 0.000413710 ------------------------------------------------------------------- Cartesian Forces: Max 0.011128165 RMS 0.003550579 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 = 0.000005498 at pt 68 Maximum DWI gradient std dev = 0.016237637 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.80741 # 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 2.768909 -1.132565 -0.431432 2 6 0 1.608649 -1.549756 0.148884 3 6 0 0.637554 -0.598688 0.651679 4 6 0 0.932559 0.801289 0.518928 5 6 0 2.167227 1.196768 -0.120304 6 6 0 3.057708 0.268255 -0.571607 7 1 0 -1.180599 -0.484721 1.834250 8 1 0 3.503301 -1.847753 -0.802993 9 1 0 1.382794 -2.609216 0.258715 10 6 0 -0.627847 -1.025467 1.071077 11 6 0 -0.065516 1.744869 0.807014 12 1 0 2.366297 2.263515 -0.225919 13 1 0 3.993323 0.558856 -1.043536 14 1 0 0.045442 2.780586 0.499469 15 16 0 -1.915245 -0.177236 -0.563886 16 8 0 -1.360126 1.207130 -0.486402 17 8 0 -3.205432 -0.642150 -0.145091 18 1 0 -0.864453 -2.082446 1.102515 19 1 0 -0.803018 1.593173 1.590757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362724 0.000000 3 C 2.449659 1.449262 0.000000 4 C 2.831105 2.474155 1.436867 0.000000 5 C 2.425822 2.815647 2.481838 1.445484 0.000000 6 C 1.437133 2.433936 2.846957 2.447376 1.363366 7 H 4.599090 3.428508 2.171899 2.801666 4.225592 8 H 1.090360 2.141163 3.448006 3.920920 3.394153 9 H 2.139653 1.088820 2.179914 3.449923 3.904421 10 C 3.715771 2.475326 1.399741 2.465112 3.764327 11 C 4.224611 3.753734 2.451672 1.403385 2.479006 12 H 3.426031 3.905834 3.457012 2.179106 1.090290 13 H 2.175951 3.399232 3.933808 3.445046 2.143343 14 H 4.857632 4.617184 3.434131 2.169094 2.719295 15 S 4.782415 3.848335 2.858672 3.199998 4.330269 16 O 4.746170 4.100932 2.923514 2.536100 3.546316 17 O 6.001270 4.907703 3.924955 4.432540 5.678705 18 H 4.056671 2.703591 2.158892 3.447573 4.630293 19 H 4.927226 4.215821 2.785924 2.188179 3.450684 6 7 8 9 10 6 C 0.000000 7 H 4.931366 0.000000 8 H 2.174761 5.545434 0.000000 9 H 3.431416 3.683310 2.490703 0.000000 10 C 4.237387 1.086450 4.610280 2.685306 0.000000 11 C 3.719612 2.696237 5.313710 4.621286 2.839139 12 H 2.139769 4.937364 4.304454 4.994562 4.632979 13 H 1.087447 6.011670 2.467742 4.306669 5.323240 14 H 4.066049 3.734574 5.922391 5.558456 3.907185 15 S 4.992873 2.526917 5.675248 4.179504 2.247219 16 O 4.517300 2.877502 5.751997 4.758499 2.818948 17 O 6.343317 2.835934 6.847876 5.008415 2.875750 18 H 4.869479 1.785528 4.771092 2.457560 1.083593 19 H 4.619138 2.125912 6.009526 4.920588 2.675450 11 12 13 14 15 11 C 0.000000 12 H 2.692519 0.000000 13 H 4.615770 2.494309 0.000000 14 H 1.086096 2.485943 4.785678 0.000000 15 S 2.999225 4.939948 5.973531 3.704555 0.000000 16 O 1.907381 3.882013 5.421261 2.328804 1.493530 17 O 4.057516 6.284392 7.353345 4.764322 1.433916 18 H 3.920964 5.575828 5.931273 4.984040 2.740599 19 H 1.086819 3.714058 5.569040 1.822291 3.002314 16 17 18 19 16 O 0.000000 17 O 2.634670 0.000000 18 H 3.686687 3.018469 0.000000 19 H 2.184946 3.712335 3.708414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623461 0.7001529 0.5967350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5368247649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851687937461E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994748 0.001631781 0.000043246 2 6 -0.001323401 0.001101739 0.001652430 3 6 0.002305871 0.001480058 -0.003212574 4 6 0.001052522 -0.003862244 -0.003117601 5 6 -0.002478510 -0.000269846 0.001655186 6 6 0.000151001 -0.001612757 0.000546731 7 1 0.000614690 -0.000493208 0.000601078 8 1 -0.000063343 -0.000006449 0.000008789 9 1 -0.000040338 0.000075431 0.000046792 10 6 -0.010455429 0.004218723 -0.010952908 11 6 -0.017347870 -0.004863876 -0.014062360 12 1 -0.000150351 -0.000053002 0.000063837 13 1 -0.000044289 0.000086194 0.000062479 14 1 -0.001037506 -0.000401044 -0.001223411 15 16 0.010979613 -0.007582184 0.011603731 16 8 0.016330683 0.008537489 0.014784306 17 8 0.000110858 0.001615127 0.001375962 18 1 -0.000306946 0.000203568 -0.000582746 19 1 0.000707997 0.000194500 0.000707033 ------------------------------------------------------------------- Cartesian Forces: Max 0.017347870 RMS 0.005485037 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 = 0.000003986 at pt 69 Maximum DWI gradient std dev = 0.008382115 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 1.07659 # 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 2.770003 -1.130783 -0.431397 2 6 0 1.607252 -1.548574 0.150678 3 6 0 0.640104 -0.597111 0.648178 4 6 0 0.933751 0.797106 0.515534 5 6 0 2.164611 1.196477 -0.118458 6 6 0 3.057887 0.266463 -0.571021 7 1 0 -1.173119 -0.490533 1.843337 8 1 0 3.502484 -1.847931 -0.802980 9 1 0 1.382296 -2.608252 0.259235 10 6 0 -0.639080 -1.020936 1.059295 11 6 0 -0.084288 1.739602 0.791592 12 1 0 2.364450 2.262853 -0.225144 13 1 0 3.992671 0.559963 -1.042826 14 1 0 0.032567 2.775600 0.484203 15 16 0 -1.910864 -0.180418 -0.559260 16 8 0 -1.346779 1.214410 -0.474382 17 8 0 -3.205439 -0.640932 -0.143954 18 1 0 -0.868229 -2.079855 1.095309 19 1 0 -0.795432 1.595540 1.601850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365778 0.000000 3 C 2.446785 1.445048 0.000000 4 C 2.825820 2.467578 1.430966 0.000000 5 C 2.424989 2.813964 2.475644 1.440993 0.000000 6 C 1.433412 2.433013 2.842162 2.444206 1.366632 7 H 4.597015 3.422720 2.174291 2.803566 4.223161 8 H 1.090368 2.142658 3.444362 3.915749 3.395128 9 H 2.141405 1.088718 2.178719 3.444321 3.902644 10 C 3.722374 2.479918 1.408885 2.464701 3.763603 11 C 4.228686 3.752890 2.450620 1.414535 2.486106 12 H 3.424001 3.904045 3.451877 2.178054 1.090172 13 H 2.174255 3.400089 3.929124 3.441179 2.145089 14 H 4.857130 4.614039 3.430914 2.174294 2.720743 15 S 4.778080 3.840964 2.852889 3.194146 4.324309 16 O 4.738108 4.092808 2.913667 2.520891 3.529428 17 O 6.002373 4.906386 3.926525 4.431227 5.675753 18 H 4.058115 2.702330 2.161833 3.443860 4.626629 19 H 4.927398 4.214765 2.788901 2.192636 3.446820 6 7 8 9 10 6 C 0.000000 7 H 4.929867 0.000000 8 H 2.173046 5.541371 0.000000 9 H 3.429419 3.677535 2.490298 0.000000 10 C 4.240624 1.086852 4.615684 2.691771 0.000000 11 C 3.728286 2.695408 5.317704 4.619319 2.828432 12 H 2.141509 4.937018 4.304365 4.992686 4.631873 13 H 1.087457 6.009898 2.468960 4.306623 5.326469 14 H 4.069624 3.737453 5.922348 5.555020 3.898144 15 S 4.988820 2.532373 5.669597 4.172435 2.223427 16 O 4.506554 2.882501 5.744672 4.753818 2.801745 17 O 6.343108 2.846449 6.847437 5.008016 2.859793 18 H 4.867879 1.782820 4.770788 2.458269 1.084027 19 H 4.619078 2.133698 6.009391 4.921075 2.676707 11 12 13 14 15 11 C 0.000000 12 H 2.702566 0.000000 13 H 4.623660 2.493901 0.000000 14 H 1.086939 2.490736 4.787827 0.000000 15 S 2.974501 4.935536 5.969399 3.688331 0.000000 16 O 1.863438 3.864527 5.409358 2.293207 1.506964 17 O 4.035316 6.281897 7.352749 4.748891 1.435437 18 H 3.910889 5.572514 5.930312 4.975975 2.726269 19 H 1.087657 3.710535 5.567105 1.824077 3.011413 16 17 18 19 16 O 0.000000 17 O 2.646903 0.000000 18 H 3.680369 3.011449 0.000000 19 H 2.181739 3.722603 3.710850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732046 0.7021111 0.5976515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7839296217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120174331025E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001481781 0.002269959 0.000005795 2 6 -0.001828895 0.001481702 0.002334538 3 6 0.003209471 0.001655000 -0.004483322 4 6 0.001579578 -0.004977199 -0.004374667 5 6 -0.003292187 -0.000306189 0.002436401 6 6 0.000268514 -0.002358973 0.000734895 7 1 0.000866974 -0.000682179 0.000867776 8 1 -0.000094836 -0.000016734 -0.000003411 9 1 -0.000051841 0.000097558 0.000047965 10 6 -0.014189963 0.005778266 -0.014607460 11 6 -0.024036513 -0.006764731 -0.019447365 12 1 -0.000196092 -0.000071549 0.000079078 13 1 -0.000068873 0.000119198 0.000061226 14 1 -0.001308906 -0.000512931 -0.001525202 15 16 0.014525539 -0.011163060 0.015399757 16 8 0.022626318 0.012876703 0.020314333 17 8 -0.000082433 0.001981508 0.001938733 18 1 -0.000398552 0.000268637 -0.000759216 19 1 0.000990917 0.000325014 0.000980146 ------------------------------------------------------------------- Cartesian Forces: Max 0.024036513 RMS 0.007552009 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 = 0.000001681 at pt 25 Maximum DWI gradient std dev = 0.005517589 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34578 # 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 2.771198 -1.128983 -0.431398 2 6 0 1.605816 -1.547432 0.152532 3 6 0 0.642660 -0.595880 0.644601 4 6 0 0.935034 0.793226 0.512035 5 6 0 2.162052 1.196263 -0.116487 6 6 0 3.058116 0.264561 -0.570440 7 1 0 -1.165325 -0.496573 1.852166 8 1 0 3.501606 -1.848156 -0.803078 9 1 0 1.381860 -2.607383 0.259620 10 6 0 -0.650182 -1.016451 1.047895 11 6 0 -0.103223 1.734287 0.776137 12 1 0 2.362698 2.262229 -0.224447 13 1 0 3.991963 0.561079 -1.042319 14 1 0 0.020742 2.770981 0.470421 15 16 0 -1.906620 -0.183807 -0.554765 16 8 0 -1.333375 1.222297 -0.462369 17 8 0 -3.205541 -0.639804 -0.142794 18 1 0 -0.871917 -2.077371 1.088313 19 1 0 -0.787130 1.598591 1.612196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369010 0.000000 3 C 2.443899 1.440573 0.000000 4 C 2.820718 2.461274 1.425718 0.000000 5 C 2.424252 2.812407 2.469733 1.436333 0.000000 6 C 1.429552 2.432115 2.837447 2.441047 1.370062 7 H 4.594651 3.416472 2.176439 2.805538 4.220513 8 H 1.090345 2.144212 3.440573 3.910718 3.396219 9 H 2.143229 1.088632 2.177332 3.439115 3.901010 10 C 3.729184 2.484581 1.418086 2.464749 3.763050 11 C 4.233055 3.752250 2.450168 1.425947 2.493535 12 H 3.421990 3.902371 3.447109 2.176833 1.090045 13 H 2.172510 3.401056 3.924548 3.437255 2.146904 14 H 4.856748 4.611096 3.428247 2.179261 2.722023 15 S 4.773945 3.833659 2.847299 3.188676 4.318654 16 O 4.730433 4.085137 2.904456 2.505843 3.512595 17 O 6.003665 4.905116 3.928177 4.430207 5.672996 18 H 4.059711 2.701052 2.164634 3.440566 4.623115 19 H 4.927234 4.213582 2.792176 2.196547 3.442076 6 7 8 9 10 6 C 0.000000 7 H 4.928062 0.000000 8 H 2.171262 5.536907 0.000000 9 H 3.427375 3.671495 2.489794 0.000000 10 C 4.243992 1.087427 4.621166 2.698452 0.000000 11 C 3.737302 2.694928 5.321900 4.617615 2.817725 12 H 2.143360 4.936624 4.304323 4.990941 4.630987 13 H 1.087503 6.007852 2.470243 4.306603 5.329831 14 H 4.073226 3.740706 5.922385 5.551926 3.889506 15 S 4.984965 2.537845 5.663976 4.165459 2.200102 16 O 4.496013 2.887876 5.737666 4.749761 2.785613 17 O 6.343040 2.857072 6.847037 5.007749 2.844198 18 H 4.866340 1.780023 4.770493 2.459097 1.084598 19 H 4.618382 2.142506 6.008900 4.921809 2.678737 11 12 13 14 15 11 C 0.000000 12 H 2.713054 0.000000 13 H 4.631819 2.493457 0.000000 14 H 1.087917 2.495282 4.789848 0.000000 15 S 2.950021 4.931458 5.965387 3.673759 0.000000 16 O 1.819149 3.846950 5.397479 2.258794 1.521275 17 O 4.013118 6.279630 7.352233 4.734806 1.436958 18 H 3.900908 5.569399 5.929447 4.968415 2.712175 19 H 1.088640 3.706089 5.564406 1.825049 3.020914 16 17 18 19 16 O 0.000000 17 O 2.659803 0.000000 18 H 3.674965 3.004666 0.000000 19 H 2.178026 3.733512 3.714073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835393 0.7040010 0.5984947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0216099237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165904189171E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001952918 0.002806479 -0.000001388 2 6 -0.002265300 0.001761050 0.002963734 3 6 0.003785602 0.001473352 -0.005698250 4 6 0.001885484 -0.005606750 -0.005631686 5 6 -0.003968089 -0.000282416 0.003185301 6 6 0.000381254 -0.003020853 0.000945552 7 1 0.001083180 -0.000852157 0.001050135 8 1 -0.000124071 -0.000029101 -0.000015784 9 1 -0.000054307 0.000109934 0.000045532 10 6 -0.017415325 0.007161203 -0.017828556 11 6 -0.030115946 -0.008638028 -0.024473373 12 1 -0.000233709 -0.000083813 0.000091250 13 1 -0.000095265 0.000151580 0.000055926 14 1 -0.001518551 -0.000601283 -0.001742117 15 16 0.017851930 -0.014726468 0.018920670 16 8 0.028352268 0.017205511 0.025457141 17 8 -0.000255083 0.002375646 0.002479642 18 1 -0.000503467 0.000327738 -0.000947758 19 1 0.001256476 0.000468375 0.001144029 ------------------------------------------------------------------- Cartesian Forces: Max 0.030115946 RMS 0.009459102 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 = 0.000004938 at pt 27 Maximum DWI gradient std dev = 0.004460330 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61499 # 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 2.772451 -1.127219 -0.431390 2 6 0 1.604393 -1.546358 0.154410 3 6 0 0.644993 -0.595066 0.640953 4 6 0 0.936189 0.789796 0.508412 5 6 0 2.159577 1.196119 -0.114440 6 6 0 3.058366 0.262641 -0.569826 7 1 0 -1.157534 -0.502679 1.860301 8 1 0 3.500693 -1.848424 -0.803231 9 1 0 1.381520 -2.606625 0.259922 10 6 0 -0.661073 -1.011997 1.036719 11 6 0 -0.122189 1.728819 0.760576 12 1 0 2.361018 2.261657 -0.223788 13 1 0 3.991205 0.562222 -1.041938 14 1 0 0.009700 2.766605 0.457789 15 16 0 -1.902397 -0.187368 -0.550299 16 8 0 -1.319965 1.230648 -0.450299 17 8 0 -3.205679 -0.638678 -0.141606 18 1 0 -0.875773 -2.074931 1.081133 19 1 0 -0.778435 1.602141 1.621365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372297 0.000000 3 C 2.441144 1.436011 0.000000 4 C 2.816032 2.455490 1.421339 0.000000 5 C 2.423627 2.810994 2.464331 1.431685 0.000000 6 C 1.425700 2.431261 2.833022 2.438058 1.373528 7 H 4.592024 3.409922 2.178176 2.807450 4.217671 8 H 1.090293 2.145758 3.436801 3.906059 3.397391 9 H 2.145051 1.088564 2.175782 3.434493 3.899535 10 C 3.736002 2.489246 1.426980 2.465120 3.762581 11 C 4.237532 3.751707 2.450167 1.437190 2.501176 12 H 3.420067 3.900832 3.442874 2.175460 1.089911 13 H 2.170792 3.402092 3.920277 3.433438 2.148706 14 H 4.856470 4.608333 3.426073 2.183739 2.723205 15 S 4.769870 3.826361 2.841565 3.183282 4.313194 16 O 4.723109 4.077904 2.895707 2.490724 3.495884 17 O 6.005055 4.903907 3.929628 4.429236 5.670378 18 H 4.061456 2.699894 2.167138 3.437714 4.619796 19 H 4.926662 4.212228 2.795545 2.199660 3.436538 6 7 8 9 10 6 C 0.000000 7 H 4.925956 0.000000 8 H 2.169499 5.532135 0.000000 9 H 3.425343 3.665323 2.489188 0.000000 10 C 4.247342 1.088194 4.626589 2.705261 0.000000 11 C 3.746408 2.694609 5.326109 4.616044 2.806907 12 H 2.145251 4.936111 4.304344 4.989344 4.630197 13 H 1.087579 6.005540 2.471598 4.306609 5.333167 14 H 4.076787 3.744021 5.922474 5.549111 3.881099 15 S 4.981170 2.542682 5.658309 4.158529 2.177045 16 O 4.485655 2.893040 5.730967 4.746271 2.770346 17 O 6.343028 2.867232 6.846653 5.007637 2.828929 18 H 4.864910 1.777208 4.770282 2.460174 1.085309 19 H 4.616992 2.151993 6.007995 4.922666 2.681287 11 12 13 14 15 11 C 0.000000 12 H 2.723822 0.000000 13 H 4.640044 2.492982 0.000000 14 H 1.089070 2.499643 4.791750 0.000000 15 S 2.925629 4.927579 5.961387 3.660371 0.000000 16 O 1.774559 3.829350 5.385662 2.225264 1.536228 17 O 3.990850 6.277484 7.351727 4.721640 1.438490 18 H 3.890907 5.566473 5.928699 4.961158 2.697855 19 H 1.089800 3.700773 5.560942 1.825114 3.030141 16 17 18 19 16 O 0.000000 17 O 2.673123 0.000000 18 H 3.670074 2.997729 0.000000 19 H 2.173259 3.744442 3.717819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935273 0.7058642 0.5992889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2573406019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220695846228E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002316876 0.003132033 0.000056662 2 6 -0.002538833 0.001881308 0.003435565 3 6 0.003810765 0.000963138 -0.006717410 4 6 0.001770665 -0.005621448 -0.006749195 5 6 -0.004400028 -0.000211158 0.003779968 6 6 0.000459233 -0.003449053 0.001180379 7 1 0.001218300 -0.000973585 0.001101575 8 1 -0.000145674 -0.000041450 -0.000023533 9 1 -0.000045196 0.000110000 0.000043691 10 6 -0.019686038 0.008213702 -0.020335902 11 6 -0.034676359 -0.010297904 -0.028507059 12 1 -0.000258935 -0.000087501 0.000102766 13 1 -0.000119525 0.000180086 0.000051855 14 1 -0.001646860 -0.000658796 -0.001859661 15 16 0.020773642 -0.017778006 0.021931943 16 8 0.032666146 0.020836214 0.029561414 17 8 -0.000327982 0.002830956 0.002937265 18 1 -0.000621376 0.000377582 -0.001142989 19 1 0.001451178 0.000593881 0.001152666 ------------------------------------------------------------------- Cartesian Forces: Max 0.034676359 RMS 0.010963445 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 = 0.000006882 at pt 28 Maximum DWI gradient std dev = 0.003720849 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.88421 # 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 2.773727 -1.125533 -0.431333 2 6 0 1.603021 -1.545376 0.156289 3 6 0 0.646940 -0.594673 0.637218 4 6 0 0.937043 0.786875 0.504637 5 6 0 2.157203 1.196036 -0.112349 6 6 0 3.058618 0.260771 -0.569148 7 1 0 -1.149992 -0.508743 1.867441 8 1 0 3.499769 -1.848729 -0.803391 9 1 0 1.381303 -2.605986 0.260193 10 6 0 -0.671729 -1.007558 1.025613 11 6 0 -0.141060 1.723144 0.744881 12 1 0 2.359394 2.261146 -0.223120 13 1 0 3.990399 0.563407 -1.041611 14 1 0 -0.000712 2.762409 0.446073 15 16 0 -1.898090 -0.191083 -0.545768 16 8 0 -1.306621 1.239342 -0.438152 17 8 0 -3.205803 -0.637475 -0.140384 18 1 0 -0.879986 -2.072480 1.073489 19 1 0 -0.769630 1.606024 1.629073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375543 0.000000 3 C 2.438613 1.431510 0.000000 4 C 2.811895 2.450361 1.417890 0.000000 5 C 2.423125 2.809737 2.459549 1.427191 0.000000 6 C 1.421969 2.430470 2.829009 2.435339 1.376929 7 H 4.589157 3.403194 2.179403 2.809195 4.214662 8 H 1.090219 2.147245 3.433168 3.901911 3.398620 9 H 2.146810 1.088507 2.174124 3.430543 3.898228 10 C 3.742696 2.493885 1.435344 2.465675 3.762132 11 C 4.241983 3.751198 2.450472 1.447972 2.508923 12 H 3.418277 3.899444 3.439242 2.173980 1.089776 13 H 2.169159 3.403160 3.916418 3.429840 2.150432 14 H 4.856280 4.605752 3.424324 2.187590 2.724327 15 S 4.765728 3.819001 2.835404 3.177693 4.307824 16 O 4.716134 4.071122 2.887288 2.475400 3.479382 17 O 6.006466 4.902764 3.930665 4.428092 5.667837 18 H 4.063350 2.698967 2.169274 3.435273 4.616701 19 H 4.925653 4.210688 2.798842 2.201839 3.430305 6 7 8 9 10 6 C 0.000000 7 H 4.923567 0.000000 8 H 2.167827 5.527131 0.000000 9 H 3.423373 3.659116 2.488483 0.000000 10 C 4.250577 1.089140 4.631870 2.712154 0.000000 11 C 3.755415 2.694329 5.330202 4.614529 2.795918 12 H 2.147126 4.935436 4.304444 4.987908 4.629414 13 H 1.087671 6.002975 2.473027 4.306637 5.336364 14 H 4.080241 3.747208 5.922595 5.546547 3.872827 15 S 4.977315 2.546396 5.652525 4.151596 2.154027 16 O 4.475496 2.897601 5.724593 4.743329 2.755768 17 O 6.343000 2.876507 6.846270 5.007698 2.813902 18 H 4.863632 1.774411 4.770220 2.461607 1.086150 19 H 4.614906 2.161883 6.006660 4.923553 2.684131 11 12 13 14 15 11 C 0.000000 12 H 2.734729 0.000000 13 H 4.648171 2.492473 0.000000 14 H 1.090438 2.503835 4.793515 0.000000 15 S 2.901240 4.923789 5.957299 3.647863 0.000000 16 O 1.729787 3.811822 5.373962 2.192484 1.551622 17 O 3.968484 6.275370 7.351167 4.709113 1.440040 18 H 3.880820 5.563731 5.928086 4.954082 2.682943 19 H 1.091153 3.694672 5.556751 1.824267 3.038577 16 17 18 19 16 O 0.000000 17 O 2.686633 0.000000 18 H 3.665412 2.990343 0.000000 19 H 2.167079 3.754891 3.721861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033226 0.7077348 0.6000542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4969851665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281859462766E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002526693 0.003214102 0.000194271 2 6 -0.002618722 0.001830269 0.003701640 3 6 0.003275229 0.000275029 -0.007492191 4 6 0.001207636 -0.005129692 -0.007650283 5 6 -0.004565975 -0.000113819 0.004159178 6 6 0.000487733 -0.003584004 0.001436176 7 1 0.001255420 -0.001035448 0.001022940 8 1 -0.000156393 -0.000051608 -0.000023374 9 1 -0.000025174 0.000098445 0.000046252 10 6 -0.020876195 0.008865894 -0.022042386 11 6 -0.037210188 -0.011540592 -0.031118024 12 1 -0.000270486 -0.000083102 0.000116387 13 1 -0.000138533 0.000202420 0.000053358 14 1 -0.001683554 -0.000680183 -0.001878203 15 16 0.023192436 -0.020056533 0.024322948 16 8 0.035055435 0.023334850 0.032183563 17 8 -0.000256669 0.003359245 0.003282586 18 1 -0.000744267 0.000414501 -0.001330832 19 1 0.001545574 0.000680226 0.001015994 ------------------------------------------------------------------- Cartesian Forces: Max 0.037210188 RMS 0.011930916 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 = 0.000007631 at pt 19 Maximum DWI gradient std dev = 0.003119820 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.15342 # 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 2.775003 -1.123949 -0.431191 2 6 0 1.601724 -1.544507 0.158153 3 6 0 0.648399 -0.594665 0.633347 4 6 0 0.937477 0.784446 0.500665 5 6 0 2.154927 1.196007 -0.110231 6 6 0 3.058857 0.259001 -0.568372 7 1 0 -1.142868 -0.514717 1.873402 8 1 0 3.498860 -1.849062 -0.803511 9 1 0 1.381239 -2.605477 0.260487 10 6 0 -0.682181 -1.003117 1.014413 11 6 0 -0.159705 1.717270 0.729079 12 1 0 2.357818 2.260703 -0.222393 13 1 0 3.989549 0.564644 -1.041273 14 1 0 -0.010547 2.758385 0.435122 15 16 0 -1.893598 -0.194958 -0.541079 16 8 0 -1.293448 1.248290 -0.425948 17 8 0 -3.205865 -0.636123 -0.139117 18 1 0 -0.884702 -2.069984 1.065170 19 1 0 -0.760936 1.610109 1.635180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378687 0.000000 3 C 2.436355 1.427178 0.000000 4 C 2.808350 2.445928 1.415316 0.000000 5 C 2.422748 2.808644 2.455411 1.422941 0.000000 6 C 1.418430 2.429756 2.825453 2.432938 1.380205 7 H 4.586069 3.396371 2.180084 2.810706 4.211512 8 H 1.090129 2.148645 3.429752 3.898324 3.399889 9 H 2.148469 1.088460 2.172428 3.427272 3.897090 10 C 3.749199 2.498501 1.443083 2.466295 3.761669 11 C 4.246324 3.750703 2.450968 1.458129 2.516680 12 H 3.416652 3.898219 3.436208 2.172444 1.089642 13 H 2.167642 3.404240 3.913008 3.426519 2.152045 14 H 4.856162 4.603369 3.422930 2.190771 2.725383 15 S 4.761401 3.811494 2.828568 3.171664 4.302438 16 O 4.709547 4.064838 2.879125 2.459835 3.463192 17 O 6.007833 4.901677 3.931128 4.426581 5.665300 18 H 4.065405 2.698356 2.171045 3.433187 4.613850 19 H 4.924208 4.208963 2.801950 2.203054 3.423477 6 7 8 9 10 6 C 0.000000 7 H 4.920914 0.000000 8 H 2.166292 5.521955 0.000000 9 H 3.421497 3.652929 2.487684 0.000000 10 C 4.253648 1.090242 4.636980 2.719130 0.000000 11 C 3.764183 2.694040 5.334103 4.613050 2.784762 12 H 2.148946 4.934583 4.304631 4.986641 4.628585 13 H 1.087769 6.000172 2.474527 4.306684 5.339362 14 H 4.083524 3.750200 5.922729 5.544239 3.864656 15 S 4.973293 2.548640 5.646551 4.144596 2.130777 16 O 4.465595 2.901358 5.718598 4.740956 2.741736 17 O 6.342890 2.884602 6.845873 5.007950 2.798981 18 H 4.862540 1.771650 4.770366 2.463485 1.087105 19 H 4.612153 2.171983 6.004910 4.924415 2.687099 11 12 13 14 15 11 C 0.000000 12 H 2.745640 0.000000 13 H 4.656072 2.491932 0.000000 14 H 1.092053 2.507821 4.795103 0.000000 15 S 2.876856 4.919997 5.953034 3.636082 0.000000 16 O 1.685052 3.794490 5.362467 2.160478 1.567290 17 O 3.946050 6.273205 7.350490 4.697073 1.441611 18 H 3.870642 5.561169 5.927622 4.947147 2.667139 19 H 1.092695 3.687882 5.551892 1.822570 3.045865 16 17 18 19 16 O 0.000000 17 O 2.700115 0.000000 18 H 3.660799 2.982291 0.000000 19 H 2.159336 3.764487 3.726032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130503 0.7096411 0.6008069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7447453253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346251979124E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002577199 0.003079712 0.000408288 2 6 -0.002527661 0.001630964 0.003762481 3 6 0.002311590 -0.000421286 -0.008043465 4 6 0.000304763 -0.004350409 -0.008314344 5 6 -0.004504463 -0.000010987 0.004315901 6 6 0.000465748 -0.003442841 0.001706164 7 1 0.001201012 -0.001042074 0.000844346 8 1 -0.000155080 -0.000057769 -0.000013542 9 1 0.000002904 0.000077972 0.000055749 10 6 -0.021080510 0.009107266 -0.022978663 11 6 -0.037540345 -0.012162972 -0.032049012 12 1 -0.000269238 -0.000072690 0.000134288 13 1 -0.000150355 0.000217305 0.000063127 14 1 -0.001626195 -0.000661104 -0.001806146 15 16 0.025059846 -0.021511903 0.026049752 16 8 0.035287987 0.024513970 0.033062832 17 8 -0.000033442 0.003952932 0.003516398 18 1 -0.000859643 0.000435116 -0.001494615 19 1 0.001535884 0.000718796 0.000780460 ------------------------------------------------------------------- Cartesian Forces: Max 0.037540345 RMS 0.012314997 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 = 0.000007771 at pt 29 Maximum DWI gradient std dev = 0.002780155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.42263 # 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 2.776267 -1.122479 -0.430925 2 6 0 1.600507 -1.543765 0.159999 3 6 0 0.649298 -0.594991 0.629252 4 6 0 0.937402 0.782450 0.496424 5 6 0 2.152730 1.196027 -0.108090 6 6 0 3.059074 0.257362 -0.567461 7 1 0 -1.136280 -0.520606 1.878075 8 1 0 3.497992 -1.849414 -0.803541 9 1 0 1.381353 -2.605108 0.260862 10 6 0 -0.692518 -0.998651 1.002928 11 6 0 -0.177972 1.711265 0.713257 12 1 0 2.356278 2.260330 -0.221541 13 1 0 3.988658 0.565948 -1.040851 14 1 0 -0.019776 2.754573 0.424851 15 16 0 -1.888813 -0.199031 -0.536134 16 8 0 -1.280596 1.257425 -0.413758 17 8 0 -3.205818 -0.634539 -0.137781 18 1 0 -0.890048 -2.067421 1.055984 19 1 0 -0.752511 1.614301 1.639665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381696 0.000000 3 C 2.434382 1.423084 0.000000 4 C 2.805379 2.442164 1.413502 0.000000 5 C 2.422497 2.807719 2.451882 1.418981 0.000000 6 C 1.415126 2.429130 2.822347 2.430856 1.383320 7 H 4.582768 3.389490 2.180226 2.811952 4.208239 8 H 1.090029 2.149948 3.426591 3.895283 3.401190 9 H 2.150010 1.088416 2.170757 3.424635 3.896123 10 C 3.755494 2.503127 1.450188 2.466882 3.761172 11 C 4.250504 3.750241 2.451581 1.467574 2.524332 12 H 3.415205 3.897166 3.433728 2.170902 1.089515 13 H 2.166261 3.405319 3.910032 3.423485 2.153526 14 H 4.856103 4.601214 3.421844 2.193304 2.726330 15 S 4.756763 3.803718 2.820801 3.164960 4.296916 16 O 4.703443 4.059141 2.871203 2.444085 3.447453 17 O 6.009106 4.900625 3.930881 4.424516 5.662675 18 H 4.067638 2.698123 2.172495 3.431391 4.611254 19 H 4.922355 4.207076 2.804812 2.203357 3.416142 6 7 8 9 10 6 C 0.000000 7 H 4.918016 0.000000 8 H 2.164922 5.516636 0.000000 9 H 3.419736 3.646780 2.486802 0.000000 10 C 4.256540 1.091482 4.641928 2.726226 0.000000 11 C 3.772604 2.693772 5.337773 4.611641 2.773502 12 H 2.150689 4.933555 4.304907 4.985546 4.627682 13 H 1.087865 5.997143 2.476094 4.306749 5.342136 14 H 4.086571 3.753031 5.922865 5.542222 3.856610 15 S 4.968990 2.549141 5.640296 4.137438 2.106947 16 O 4.456062 2.904259 5.713080 4.739225 2.728134 17 O 6.342632 2.891304 6.845452 5.008412 2.783966 18 H 4.861661 1.768926 4.770770 2.465885 1.088165 19 H 4.608782 2.182189 6.002778 4.925229 2.690084 11 12 13 14 15 11 C 0.000000 12 H 2.756400 0.000000 13 H 4.663631 2.491357 0.000000 14 H 1.093935 2.511520 4.796447 0.000000 15 S 2.852576 4.916119 5.948495 3.624992 0.000000 16 O 1.640705 3.777515 5.351302 2.129409 1.583088 17 O 3.923636 6.270901 7.349638 4.685456 1.443210 18 H 3.860438 5.558788 5.927320 4.940377 2.650142 19 H 1.094408 3.680491 5.546431 1.820136 3.051796 16 17 18 19 16 O 0.000000 17 O 2.713332 0.000000 18 H 3.656128 2.973384 0.000000 19 H 2.150065 3.772971 3.730238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228129 0.7116094 0.6015602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0034937601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410640063162E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002485197 0.002781549 0.000687638 2 6 -0.002312499 0.001322415 0.003642154 3 6 0.001093243 -0.001001467 -0.008419617 4 6 -0.000772485 -0.003495239 -0.008746576 5 6 -0.004273336 0.000080529 0.004269738 6 6 0.000399430 -0.003080543 0.001981938 7 1 0.001073566 -0.001005552 0.000604376 8 1 -0.000141794 -0.000058692 0.000006982 9 1 0.000035240 0.000051888 0.000073493 10 6 -0.020468903 0.008953638 -0.023208460 11 6 -0.035663679 -0.011984045 -0.031146615 12 1 -0.000256912 -0.000058635 0.000157906 13 1 -0.000153931 0.000224122 0.000082595 14 1 -0.001478173 -0.000599116 -0.001654464 15 16 0.026337991 -0.022209540 0.027075138 16 8 0.033290588 0.024337911 0.032050717 17 8 0.000324779 0.004594030 0.003657500 18 1 -0.000954046 0.000436173 -0.001619180 19 1 0.001435723 0.000710574 0.000504737 ------------------------------------------------------------------- Cartesian Forces: Max 0.035663679 RMS 0.012116136 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= -0.0011102247 Current lowest Hessian eigenvalue = 0.0002117657 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007732 at pt 29 Maximum DWI gradient std dev = 0.002569387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.69184 # 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 2.777514 -1.121121 -0.430486 2 6 0 1.599364 -1.543166 0.161835 3 6 0 0.649566 -0.595599 0.624790 4 6 0 0.936744 0.780797 0.491803 5 6 0 2.150579 1.196090 -0.105913 6 6 0 3.059256 0.255874 -0.566359 7 1 0 -1.130309 -0.526480 1.881380 8 1 0 3.497195 -1.849769 -0.803406 9 1 0 1.381675 -2.604890 0.261394 10 6 0 -0.702882 -0.994132 0.990908 11 6 0 -0.195644 1.705274 0.697584 12 1 0 2.354764 2.260028 -0.220478 13 1 0 3.987730 0.567336 -1.040256 14 1 0 -0.028300 2.751059 0.415227 15 16 0 -1.883593 -0.203383 -0.530807 16 8 0 -1.268296 1.266704 -0.401712 17 8 0 -3.205606 -0.632618 -0.136334 18 1 0 -0.896155 -2.064783 1.045700 19 1 0 -0.744446 1.618543 1.642611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384559 0.000000 3 C 2.432682 1.419269 0.000000 4 C 2.802917 2.439006 1.412311 0.000000 5 C 2.422367 2.806964 2.448901 1.415319 0.000000 6 C 1.412076 2.428600 2.819654 2.429055 1.386257 7 H 4.579236 3.382543 2.179852 2.812936 4.204855 8 H 1.089925 2.151153 3.423693 3.892731 3.402517 9 H 2.151426 1.088374 2.169168 3.422562 3.895327 10 C 3.761601 2.507814 1.456704 2.467358 3.760628 11 C 4.254494 3.749859 2.452284 1.476248 2.531727 12 H 3.413941 3.896291 3.431732 2.169389 1.089395 13 H 2.165024 3.406396 3.907445 3.420713 2.154866 14 H 4.856089 4.599333 3.421044 2.195246 2.727092 15 S 4.751655 3.795492 2.811785 3.157316 4.291107 16 O 4.697990 4.054186 2.863577 2.428307 3.432374 17 O 6.010232 4.899565 3.929763 4.421693 5.659843 18 H 4.070070 2.698318 2.173689 3.429818 4.608915 19 H 4.920131 4.205062 2.807428 2.202857 3.408368 6 7 8 9 10 6 C 0.000000 7 H 4.914872 0.000000 8 H 2.163727 5.511167 0.000000 9 H 3.418103 3.640633 2.485846 0.000000 10 C 4.259258 1.092856 4.646754 2.733516 0.000000 11 C 3.780567 2.693640 5.341195 4.610392 2.762268 12 H 2.152342 4.932359 4.305274 4.984630 4.626685 13 H 1.087957 5.993890 2.477724 4.306835 5.344684 14 H 4.089311 3.755834 5.922989 5.540567 3.848756 15 S 4.964266 2.547641 5.633629 4.129988 2.082061 16 O 4.447088 2.906382 5.708210 4.738280 2.714860 17 O 6.342148 2.896428 6.844997 5.009111 2.768573 18 H 4.861015 1.766229 4.771473 2.468879 1.089335 19 H 4.604841 2.192493 6.000308 4.926006 2.693050 11 12 13 14 15 11 C 0.000000 12 H 2.766798 0.000000 13 H 4.670718 2.490747 0.000000 14 H 1.096082 2.514801 4.797455 0.000000 15 S 2.828619 4.912063 5.943566 3.614667 0.000000 16 O 1.597303 3.761130 5.340661 2.099593 1.598878 17 O 3.901414 6.268349 7.348540 4.674266 1.444843 18 H 3.850355 5.556589 5.927191 4.933863 2.631582 19 H 1.096258 3.672561 5.540424 1.817121 3.056275 16 17 18 19 16 O 0.000000 17 O 2.725990 0.000000 18 H 3.651342 2.963421 0.000000 19 H 2.139502 3.780170 3.734462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326972 0.7136694 0.6023260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2750131454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471879572578E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002274141 0.002374352 0.001019936 2 6 -0.002023970 0.000945854 0.003368256 3 6 -0.000223140 -0.001400865 -0.008667310 4 6 -0.001855861 -0.002714388 -0.008951863 5 6 -0.003922538 0.000147457 0.004044853 6 6 0.000298066 -0.002561056 0.002253639 7 1 0.000894947 -0.000940012 0.000339061 8 1 -0.000116999 -0.000053617 0.000039317 9 1 0.000067864 0.000023364 0.000099831 10 6 -0.019192216 0.008421618 -0.022773566 11 6 -0.031666023 -0.010869719 -0.028335928 12 1 -0.000235157 -0.000042971 0.000188050 13 1 -0.000148404 0.000222423 0.000112546 14 1 -0.001247571 -0.000494258 -0.001434615 15 16 0.026971767 -0.022247690 0.027328821 16 8 0.029084552 0.022852805 0.029083253 17 8 0.000787289 0.005260160 0.003733011 18 1 -0.001014188 0.000414446 -0.001691553 19 1 0.001267441 0.000662096 0.000244259 ------------------------------------------------------------------- Cartesian Forces: Max 0.031666023 RMS 0.011362475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007636 at pt 29 Maximum DWI gradient std dev = 0.002594054 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.96101 # 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 2.778746 -1.119874 -0.429792 2 6 0 1.598274 -1.542731 0.163672 3 6 0 0.649097 -0.596455 0.619727 4 6 0 0.935413 0.779386 0.486627 5 6 0 2.148427 1.196187 -0.103678 6 6 0 3.059392 0.254558 -0.564983 7 1 0 -1.125026 -0.532486 1.883211 8 1 0 3.496521 -1.850104 -0.802986 9 1 0 1.382245 -2.604845 0.262195 10 6 0 -0.713469 -0.989534 0.978014 11 6 0 -0.212374 1.699548 0.682359 12 1 0 2.353260 2.259801 -0.219067 13 1 0 3.986775 0.568834 -1.039350 14 1 0 -0.035922 2.747996 0.406279 15 16 0 -1.877740 -0.208154 -0.524936 16 8 0 -1.256926 1.276089 -0.390045 17 8 0 -3.205155 -0.630196 -0.134706 18 1 0 -0.903189 -2.062086 1.034001 19 1 0 -0.736770 1.622817 1.644190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387271 0.000000 3 C 2.431226 1.415755 0.000000 4 C 2.800872 2.436373 1.411606 0.000000 5 C 2.422352 2.806388 2.446400 1.411944 0.000000 6 C 1.409291 2.428179 2.817319 2.427471 1.389001 7 H 4.575417 3.375467 2.178990 2.813693 4.201373 8 H 1.089821 2.152265 3.421048 3.890577 3.403862 9 H 2.152719 1.088330 2.167710 3.420972 3.894707 10 C 3.767555 2.512635 1.462691 2.467661 3.760037 11 C 4.258264 3.749647 2.453097 1.484057 2.538623 12 H 3.412865 3.895605 3.430152 2.167930 1.089287 13 H 2.163938 3.407478 3.905193 3.418150 2.156057 14 H 4.856108 4.597803 3.420550 2.196673 2.727554 15 S 4.745855 3.786549 2.801060 3.148385 4.284817 16 O 4.693491 4.050249 2.856393 2.412803 3.418307 17 O 6.011150 4.898437 3.927539 4.417837 5.656632 18 H 4.072726 2.698985 2.174692 3.428416 4.606844 19 H 4.917581 4.202982 2.809861 2.201709 3.400208 6 7 8 9 10 6 C 0.000000 7 H 4.911461 0.000000 8 H 2.162713 5.505494 0.000000 9 H 3.416611 3.634388 2.484835 0.000000 10 C 4.261817 1.094374 4.651511 2.741103 0.000000 11 C 3.787916 2.693874 5.344359 4.609463 2.751303 12 H 2.153899 4.931016 4.305732 4.983901 4.625582 13 H 1.088041 5.990391 2.479410 4.306952 5.347014 14 H 4.091644 3.758861 5.923090 5.539392 3.841234 15 S 4.958929 2.543805 5.626365 4.122039 2.055466 16 O 4.439001 2.907926 5.704284 4.738385 2.701847 17 O 6.341331 2.899737 6.844504 5.010091 2.752412 18 H 4.860621 1.763532 4.772515 2.472546 1.090640 19 H 4.600372 2.202999 5.997549 4.926790 2.696055 11 12 13 14 15 11 C 0.000000 12 H 2.776496 0.000000 13 H 4.677142 2.490102 0.000000 14 H 1.098453 2.517456 4.797988 0.000000 15 S 2.805411 4.907721 5.938087 3.605312 0.000000 16 O 1.555782 3.745713 5.330873 2.071592 1.614492 17 O 3.879696 6.265396 7.347103 4.663570 1.446523 18 H 3.840672 5.554578 5.927248 4.927785 2.610956 19 H 1.098179 3.664118 5.533909 1.813736 3.059310 16 17 18 19 16 O 0.000000 17 O 2.737648 0.000000 18 H 3.646429 2.952157 0.000000 19 H 2.128120 3.785956 3.738787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427708 0.7158591 0.6031162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5597251213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527077873411E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001967190 0.001906123 0.001393680 2 6 -0.001708872 0.000539461 0.002961168 3 6 -0.001507759 -0.001601275 -0.008816297 4 6 -0.002796773 -0.002089181 -0.008919085 5 6 -0.003484043 0.000179801 0.003659162 6 6 0.000174059 -0.001946845 0.002508212 7 1 0.000687194 -0.000859133 0.000079299 8 1 -0.000081012 -0.000042310 0.000085300 9 1 0.000096771 -0.000004759 0.000134094 10 6 -0.017341742 0.007510999 -0.021660669 11 6 -0.025757994 -0.008775829 -0.023681087 12 1 -0.000205007 -0.000027302 0.000224733 13 1 -0.000132530 0.000211476 0.000153549 14 1 -0.000948756 -0.000351828 -0.001159281 15 16 0.026865688 -0.021702513 0.026678511 16 8 0.022828925 0.020179071 0.024240813 17 8 0.001314288 0.005925123 0.003773357 18 1 -0.001026176 0.000365993 -0.001699116 19 1 0.001056548 0.000582927 0.000043659 ------------------------------------------------------------------- Cartesian Forces: Max 0.026865688 RMS 0.010121982 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 = 0.000007338 at pt 29 Maximum DWI gradient std dev = 0.002954787 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 3.23010 # 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 2.779961 -1.118733 -0.428708 2 6 0 1.597204 -1.542496 0.165515 3 6 0 0.647704 -0.597540 0.613692 4 6 0 0.933278 0.778100 0.480643 5 6 0 2.146220 1.196310 -0.101362 6 6 0 3.059465 0.253443 -0.563197 7 1 0 -1.120532 -0.538883 1.883392 8 1 0 3.496064 -1.850381 -0.802048 9 1 0 1.383121 -2.605010 0.263444 10 6 0 -0.724497 -0.984871 0.963824 11 6 0 -0.227540 1.694527 0.668130 12 1 0 2.351765 2.259655 -0.217081 13 1 0 3.985830 0.570468 -1.037902 14 1 0 -0.042282 2.745640 0.398151 15 16 0 -1.870977 -0.213568 -0.518319 16 8 0 -1.247163 1.285525 -0.379175 17 8 0 -3.204349 -0.627007 -0.132766 18 1 0 -0.911323 -2.059405 1.020453 19 1 0 -0.729466 1.627140 1.644676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389816 0.000000 3 C 2.429971 1.412570 0.000000 4 C 2.799131 2.434188 1.411255 0.000000 5 C 2.422439 2.806012 2.444330 1.408849 0.000000 6 C 1.406797 2.427885 2.815285 2.426013 1.391513 7 H 4.571200 3.368149 2.177667 2.814300 4.197833 8 H 1.089722 2.153285 3.418637 3.888711 3.405197 9 H 2.153893 1.088282 2.166437 3.419791 3.894283 10 C 3.773365 2.517645 1.468180 2.467742 3.759413 11 C 4.261754 3.749751 2.454096 1.490801 2.544616 12 H 3.411985 3.895137 3.428932 2.166548 1.089193 13 H 2.163016 3.408572 3.903216 3.415723 2.157071 14 H 4.856143 4.596753 3.420437 2.197666 2.727540 15 S 4.739048 3.776501 2.787945 3.137702 4.277788 16 O 4.690484 4.047816 2.849955 2.398143 3.405904 17 O 6.011767 4.897142 3.923822 4.412545 5.652792 18 H 4.075599 2.700153 2.175562 3.427154 4.605075 19 H 4.914755 4.200941 2.812246 2.200127 3.391730 6 7 8 9 10 6 C 0.000000 7 H 4.907743 0.000000 8 H 2.161884 5.499506 0.000000 9 H 3.415292 3.627863 2.483800 0.000000 10 C 4.264221 1.096063 4.656236 2.749079 0.000000 11 C 3.794376 2.694887 5.347244 4.609124 2.741090 12 H 2.155347 4.929568 4.306274 4.983387 4.624378 13 H 1.088119 5.986614 2.481131 4.307117 5.349128 14 H 4.093417 3.762532 5.923155 5.538896 3.834334 15 S 4.952713 2.537166 5.618254 4.113308 2.026345 16 O 4.432392 2.909246 5.701835 4.740002 2.689150 17 O 6.340018 2.900854 6.843983 5.011423 2.735003 18 H 4.860491 1.760801 4.773914 2.476938 1.092123 19 H 4.595405 2.213949 5.994557 4.927669 2.699294 11 12 13 14 15 11 C 0.000000 12 H 2.784921 0.000000 13 H 4.682579 2.489431 0.000000 14 H 1.100930 2.519157 4.797844 0.000000 15 S 2.783769 4.902970 5.931852 3.597353 0.000000 16 O 1.517814 3.731955 5.322541 2.046438 1.629658 17 O 3.859060 6.261815 7.345196 4.653524 1.448263 18 H 3.831931 5.552793 5.927493 4.922493 2.587638 19 H 1.100051 3.655161 5.526916 1.810273 3.061013 16 17 18 19 16 O 0.000000 17 O 2.747558 0.000000 18 H 3.641470 2.939327 0.000000 19 H 2.116763 3.790188 3.743439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530394 0.7182251 0.6039406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8551241489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573936193853E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001590131 0.001419794 0.001794717 2 6 -0.001411653 0.000140139 0.002431642 3 6 -0.002636463 -0.001613783 -0.008867501 4 6 -0.003470964 -0.001638417 -0.008616036 5 6 -0.002975253 0.000171982 0.003125028 6 6 0.000046878 -0.001303861 0.002725607 7 1 0.000473622 -0.000775560 -0.000145205 8 1 -0.000033989 -0.000025358 0.000147633 9 1 0.000117531 -0.000029708 0.000173653 10 6 -0.014943323 0.006195080 -0.019781975 11 6 -0.018469393 -0.005848938 -0.017580400 12 1 -0.000166855 -0.000012984 0.000266139 13 1 -0.000104274 0.000189943 0.000205832 14 1 -0.000608859 -0.000186759 -0.000848315 15 16 0.025863553 -0.020588880 0.024906408 16 8 0.015020916 0.016583607 0.017948055 17 8 0.001852645 0.006552971 0.003810617 18 1 -0.000973886 0.000285500 -0.001627048 19 1 0.000829636 0.000485231 -0.000068853 ------------------------------------------------------------------- Cartesian Forces: Max 0.025863553 RMS 0.008544715 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 = 0.000006468 at pt 29 Maximum DWI gradient std dev = 0.003681442 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 3.49898 # 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 2.781144 -1.117715 -0.427004 2 6 0 1.596097 -1.542527 0.167316 3 6 0 0.645110 -0.598844 0.606152 4 6 0 0.930170 0.776822 0.473545 5 6 0 2.143920 1.196442 -0.098980 6 6 0 3.059457 0.252580 -0.560802 7 1 0 -1.116987 -0.546066 1.881691 8 1 0 3.496023 -1.850534 -0.800138 9 1 0 1.384363 -2.605444 0.265411 10 6 0 -0.736024 -0.980344 0.948029 11 6 0 -0.240084 1.690937 0.655830 12 1 0 2.350321 2.259603 -0.214175 13 1 0 3.985010 0.572234 -1.035499 14 1 0 -0.046772 2.744388 0.391181 15 16 0 -1.862997 -0.219890 -0.510820 16 8 0 -1.240167 1.294867 -0.369808 17 8 0 -3.203014 -0.622638 -0.130303 18 1 0 -0.920562 -2.057010 1.004692 19 1 0 -0.722515 1.631548 1.644472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392127 0.000000 3 C 2.428843 1.409785 0.000000 4 C 2.797564 2.432410 1.411135 0.000000 5 C 2.422596 2.805882 2.442681 1.406077 0.000000 6 C 1.404660 2.427754 2.813499 2.424576 1.393687 7 H 4.566430 3.360483 2.175953 2.814918 4.194390 8 H 1.089635 2.154195 3.416444 3.887013 3.406444 9 H 2.154942 1.088231 2.165420 3.418967 3.894104 10 C 3.778896 2.522766 1.473076 2.467584 3.758816 11 C 4.264842 3.750400 2.455430 1.496105 2.549067 12 H 3.411331 3.894943 3.428031 2.165277 1.089120 13 H 2.162287 3.409675 3.901458 3.413373 2.157850 14 H 4.856168 4.596387 3.420834 2.198298 2.726816 15 S 4.730873 3.764913 2.771612 3.124771 4.269777 16 O 4.689858 4.047679 2.844803 2.385367 3.396333 17 O 6.011928 4.895533 3.918034 4.405262 5.647986 18 H 4.078560 2.701752 2.176329 3.426066 4.603703 19 H 4.911729 4.199132 2.814810 2.198407 3.383104 6 7 8 9 10 6 C 0.000000 7 H 4.903702 0.000000 8 H 2.161240 5.493060 0.000000 9 H 3.414216 3.620794 2.482820 0.000000 10 C 4.266421 1.097933 4.660852 2.757346 0.000000 11 C 3.799479 2.697383 5.349800 4.609789 2.732596 12 H 2.156656 4.928149 4.306879 4.983148 4.623148 13 H 1.088193 5.982555 2.482802 4.307362 5.350985 14 H 4.094391 3.767501 5.923169 5.539374 3.828678 15 S 4.945330 2.527258 5.609082 4.103504 1.994141 16 O 4.428274 2.910920 5.701774 4.743848 2.677208 17 O 6.337972 2.899223 6.843501 5.013196 2.716026 18 H 4.860610 1.758028 4.775591 2.481933 1.093835 19 H 4.590000 2.225732 5.991417 4.928778 2.703183 11 12 13 14 15 11 C 0.000000 12 H 2.791145 0.000000 13 H 4.686525 2.488774 0.000000 14 H 1.103253 2.519429 4.796763 0.000000 15 S 2.765173 4.897748 5.924689 3.591549 0.000000 16 O 1.486260 3.721094 5.316749 2.025933 1.643865 17 O 3.840520 6.257306 7.342669 4.644424 1.450050 18 H 3.825162 5.551347 5.927895 4.918671 2.561244 19 H 1.101671 3.645729 5.519527 1.807147 3.061668 16 17 18 19 16 O 0.000000 17 O 2.754444 0.000000 18 H 3.636823 2.924932 0.000000 19 H 2.106809 3.792633 3.748867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632973 0.7208037 0.6047976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1513062218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611415853634E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 0.001186670 0.000961237 0.002193572 2 6 -0.001177766 -0.000208672 0.001790125 3 6 -0.003448625 -0.001469540 -0.008772751 4 6 -0.003787605 -0.001322474 -0.008008195 5 6 -0.002418915 0.000127521 0.002467638 6 6 -0.000049716 -0.000717863 0.002875195 7 1 0.000284290 -0.000701031 -0.000299271 8 1 0.000022907 -0.000005308 0.000228097 9 1 0.000124785 -0.000048268 0.000210992 10 6 -0.012003851 0.004441822 -0.017003296 11 6 -0.011005405 -0.002611185 -0.011110392 12 1 -0.000121626 -0.000001666 0.000305677 13 1 -0.000061497 0.000156466 0.000267784 14 1 -0.000280755 -0.000030056 -0.000541595 15 16 0.023767294 -0.018841357 0.021744232 16 8 0.006873099 0.012630568 0.011329687 17 8 0.002321982 0.007085964 0.003874415 18 1 -0.000840694 0.000168243 -0.001459749 19 1 0.000615428 0.000385602 -0.000092165 ------------------------------------------------------------------- Cartesian Forces: Max 0.023767294 RMS 0.006896823 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 = 0.000004938 at pt 33 Maximum DWI gradient std dev = 0.004419137 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26844 NET REACTION COORDINATE UP TO THIS POINT = 3.76742 # 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 2.782257 -1.116864 -0.424382 2 6 0 1.594875 -1.542906 0.168890 3 6 0 0.641107 -0.600315 0.596618 4 6 0 0.925994 0.775487 0.465176 5 6 0 2.141559 1.196553 -0.096658 6 6 0 3.059383 0.252027 -0.557585 7 1 0 -1.114493 -0.554511 1.878151 8 1 0 3.496760 -1.850475 -0.796498 9 1 0 1.385950 -2.606199 0.268352 10 6 0 -0.747486 -0.976628 0.931111 11 6 0 -0.248817 1.689622 0.646513 12 1 0 2.349071 2.259655 -0.209979 13 1 0 3.984599 0.574008 -1.031529 14 1 0 -0.048758 2.744648 0.385787 15 16 0 -1.853758 -0.227222 -0.502714 16 8 0 -1.237366 1.303832 -0.362700 17 8 0 -3.200968 -0.616597 -0.127037 18 1 0 -0.930198 -2.055590 0.987100 19 1 0 -0.715942 1.636069 1.644069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394044 0.000000 3 C 2.427712 1.407517 0.000000 4 C 2.796072 2.431077 1.411123 0.000000 5 C 2.422765 2.806067 2.441458 1.403763 0.000000 6 C 1.402998 2.427825 2.811891 2.423097 1.395343 7 H 4.560982 3.352488 2.174064 2.815845 4.191416 8 H 1.089574 2.154934 3.414444 3.885401 3.407451 9 H 2.155846 1.088179 2.164745 3.418494 3.894239 10 C 3.783664 2.527510 1.477054 2.467294 3.758404 11 C 4.267387 3.751875 2.457288 1.499569 2.551336 12 H 3.410938 3.895102 3.427413 2.164194 1.089077 13 H 2.161782 3.410735 3.899850 3.411126 2.158319 14 H 4.856160 4.596922 3.421862 2.198644 2.725223 15 S 4.721253 3.751686 2.751741 3.109543 4.260818 16 O 4.692648 4.050691 2.841607 2.375848 3.391080 17 O 6.011461 4.893438 3.909665 4.395501 5.641899 18 H 4.081154 2.703388 2.176994 3.425326 4.602897 19 H 4.908617 4.197847 2.817827 2.196894 3.374702 6 7 8 9 10 6 C 0.000000 7 H 4.899444 0.000000 8 H 2.160762 5.486066 0.000000 9 H 3.413503 3.612907 2.482044 0.000000 10 C 4.268262 1.099892 4.664961 2.765195 0.000000 11 C 3.802725 2.702307 5.352001 4.611892 2.727372 12 H 2.157763 4.927077 4.307477 4.983265 4.622151 13 H 1.088264 5.978338 2.484219 4.307711 5.352481 14 H 4.094343 3.774572 5.923145 5.541096 3.825375 15 S 4.936764 2.514389 5.599045 4.092650 1.959924 16 O 4.427904 2.913752 5.705242 4.750617 2.667289 17 O 6.334972 2.894480 6.843259 5.015443 2.696085 18 H 4.860855 1.755328 4.777160 2.486828 1.095754 19 H 4.584314 2.238812 5.988257 4.930252 2.708411 11 12 13 14 15 11 C 0.000000 12 H 2.794197 0.000000 13 H 4.688521 2.488233 0.000000 14 H 1.105025 2.517883 4.794625 0.000000 15 S 2.751517 4.892240 5.916758 3.588797 0.000000 16 O 1.464436 3.714761 5.314969 2.012206 1.656402 17 O 3.825208 6.251610 7.339483 4.636527 1.451800 18 H 3.821897 5.550490 5.928312 4.917398 2.532872 19 H 1.102811 3.636022 5.511976 1.804814 3.061887 16 17 18 19 16 O 0.000000 17 O 2.756685 0.000000 18 H 3.633460 2.910052 0.000000 19 H 2.099853 3.792977 3.755777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728938 0.7235573 0.6056526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4261613317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640327152097E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842716 0.000580934 0.002525801 2 6 -0.001036558 -0.000456075 0.001075255 3 6 -0.003740269 -0.001225414 -0.008414325 4 6 -0.003732106 -0.001057358 -0.007133653 5 6 -0.001879737 0.000066591 0.001763524 6 6 -0.000068599 -0.000296318 0.002926306 7 1 0.000156943 -0.000643136 -0.000345789 8 1 0.000084313 0.000012058 0.000320721 9 1 0.000113764 -0.000056979 0.000229845 10 6 -0.008671390 0.002328268 -0.013347746 11 6 -0.005235391 -0.000002920 -0.006015343 12 1 -0.000074392 0.000004259 0.000328151 13 1 -0.000005997 0.000113026 0.000332688 14 1 -0.000042879 0.000076914 -0.000306240 15 16 0.020519448 -0.016391199 0.017155265 16 8 0.000340801 0.009177207 0.006198545 17 8 0.002611849 0.007444144 0.003969738 18 1 -0.000625942 0.000021636 -0.001198621 19 1 0.000443424 0.000304362 -0.000064123 ------------------------------------------------------------------- Cartesian Forces: Max 0.020519448 RMS 0.005441462 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 = 0.000003009 at pt 33 Maximum DWI gradient std dev = 0.004162311 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 4.03545 # 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 2.783324 -1.116232 -0.420611 2 6 0 1.593456 -1.543670 0.169895 3 6 0 0.635932 -0.601851 0.585071 4 6 0 0.920865 0.774147 0.455679 5 6 0 2.139203 1.196619 -0.094622 6 6 0 3.059341 0.251753 -0.553412 7 1 0 -1.112640 -0.564659 1.873635 8 1 0 3.498733 -1.850178 -0.790238 9 1 0 1.387670 -2.607257 0.272171 10 6 0 -0.757536 -0.974908 0.914793 11 6 0 -0.253811 1.690738 0.640106 12 1 0 2.348201 2.259782 -0.204455 13 1 0 3.985046 0.575542 -1.025328 14 1 0 -0.048424 2.746391 0.381740 15 16 0 -1.843763 -0.235239 -0.494935 16 8 0 -1.239288 1.312265 -0.357680 17 8 0 -3.198154 -0.608506 -0.122704 18 1 0 -0.938536 -2.056221 0.969300 19 1 0 -0.709704 1.640797 1.643740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395416 0.000000 3 C 2.426371 1.405790 0.000000 4 C 2.794668 2.430294 1.411134 0.000000 5 C 2.422899 2.806598 2.440553 1.402020 0.000000 6 C 1.401857 2.428073 2.810284 2.421619 1.396393 7 H 4.554814 3.344271 2.172391 2.817471 4.189346 8 H 1.089546 2.155431 3.412539 3.883915 3.408104 9 H 2.156607 1.088129 2.164410 3.418403 3.894716 10 C 3.786946 2.530914 1.479743 2.467186 3.758396 11 C 4.269471 3.754316 2.459805 1.501338 2.551567 12 H 3.410795 3.895642 3.426975 2.163371 1.089063 13 H 2.161462 3.411645 3.898231 3.409110 2.158492 14 H 4.856172 4.598399 3.423508 2.198802 2.722944 15 S 4.710797 3.737441 2.729415 3.092846 4.251410 16 O 4.699251 4.056987 2.840611 2.370103 3.390689 17 O 6.010375 4.890774 3.898873 4.383215 5.634416 18 H 4.082606 2.704208 2.177562 3.425225 4.602757 19 H 4.905506 4.197332 2.821522 2.195751 3.366818 6 7 8 9 10 6 C 0.000000 7 H 4.895152 0.000000 8 H 2.160386 5.478461 0.000000 9 H 3.413211 3.603948 2.481626 0.000000 10 C 4.269528 1.101718 4.667874 2.771179 0.000000 11 C 3.804226 2.710351 5.354022 4.615474 2.726694 12 H 2.158627 4.926798 4.307974 4.983760 4.621854 13 H 1.088335 5.974148 2.485133 4.308141 5.353508 14 H 4.093400 3.784357 5.923200 5.543998 3.825578 15 S 4.927577 2.500637 5.589052 4.081309 1.927260 16 O 4.431841 2.918501 5.712880 4.760281 2.661283 17 O 6.331019 2.887328 6.843657 5.018039 2.677175 18 H 4.860907 1.752967 4.777843 2.490154 1.097712 19 H 4.578495 2.253718 5.985156 4.932154 2.715799 11 12 13 14 15 11 C 0.000000 12 H 2.794201 0.000000 13 H 4.688842 2.487923 0.000000 14 H 1.106046 2.514800 4.791795 0.000000 15 S 2.743292 4.886928 5.908782 3.589139 0.000000 16 O 1.452578 3.713670 5.318100 2.005397 1.667032 17 O 3.812815 6.244662 7.335875 4.629319 1.453361 18 H 3.823209 5.550516 5.928438 4.919615 2.505872 19 H 1.103455 3.626258 5.504486 1.803406 3.062601 16 17 18 19 16 O 0.000000 17 O 2.753494 0.000000 18 H 3.632909 2.897279 0.000000 19 H 2.096204 3.791051 3.764993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809719 0.7263495 0.6064395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6563208837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000042 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662598290068E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665447 0.000303013 0.002707139 2 6 -0.000945680 -0.000577268 0.000368724 3 6 -0.003416724 -0.000964081 -0.007651766 4 6 -0.003407464 -0.000784098 -0.006158184 5 6 -0.001450388 0.000017077 0.001125915 6 6 0.000017687 -0.000093785 0.002885789 7 1 0.000112046 -0.000597863 -0.000286037 8 1 0.000139948 0.000021072 0.000404897 9 1 0.000085933 -0.000055233 0.000210650 10 6 -0.005378865 0.000189730 -0.009304987 11 6 -0.002214444 0.001302270 -0.003298556 12 1 -0.000036391 0.000003229 0.000315074 13 1 0.000051795 0.000069043 0.000389377 14 1 0.000059084 0.000117592 -0.000192597 15 16 0.016489543 -0.013376499 0.011790701 16 8 -0.003374083 0.006723349 0.003581765 17 8 0.002643838 0.007572320 0.004040194 18 1 -0.000369829 -0.000121135 -0.000888135 19 1 0.000328548 0.000251267 -0.000039963 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489543 RMS 0.004224640 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 = 0.000001742 at pt 33 Maximum DWI gradient std dev = 0.003464194 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 = 0.26813 NET REACTION COORDINATE UP TO THIS POINT = 4.30358 # 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 2.784580 -1.115845 -0.415607 2 6 0 1.591845 -1.544788 0.169965 3 6 0 0.630303 -0.603395 0.572046 4 6 0 0.914989 0.772917 0.445212 5 6 0 2.136829 1.196635 -0.093067 6 6 0 3.059539 0.251611 -0.548164 7 1 0 -1.110406 -0.576859 1.869535 8 1 0 3.502383 -1.849724 -0.780709 9 1 0 1.389185 -2.608546 0.276158 10 6 0 -0.764840 -0.976259 0.900994 11 6 0 -0.256728 1.693459 0.635120 12 1 0 2.347721 2.259909 -0.198122 13 1 0 3.986808 0.576671 -1.016288 14 1 0 -0.047024 2.749025 0.377757 15 16 0 -1.833762 -0.243383 -0.488573 16 8 0 -1.245240 1.320293 -0.353460 17 8 0 -3.194688 -0.598079 -0.117100 18 1 0 -0.943788 -2.059786 0.953134 19 1 0 -0.703538 1.645934 1.643354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396246 0.000000 3 C 2.424660 1.404440 0.000000 4 C 2.793528 2.430154 1.411158 0.000000 5 C 2.423051 2.807417 2.439693 1.400775 0.000000 6 C 1.401110 2.428350 2.808397 2.420258 1.396989 7 H 4.547889 3.335803 2.171232 2.820074 4.188271 8 H 1.089550 2.155673 3.410591 3.882748 3.408503 9 H 2.157272 1.088085 2.164274 3.418732 3.895471 10 C 3.788311 2.532112 1.481100 2.467626 3.758896 11 C 4.271507 3.757636 2.462994 1.502126 2.550726 12 H 3.410845 3.896480 3.426543 2.162809 1.089066 13 H 2.161199 3.412277 3.896343 3.407428 2.158499 14 H 4.856401 4.600641 3.425674 2.198869 2.720442 15 S 4.700596 3.723186 2.706684 3.075785 4.242130 16 O 4.709361 4.065920 2.841619 2.367295 3.394331 17 O 6.009062 4.887694 3.886580 4.368669 5.625534 18 H 4.082304 2.703333 2.178087 3.425966 4.603152 19 H 4.902419 4.197662 2.826007 2.194843 3.359272 6 7 8 9 10 6 C 0.000000 7 H 4.890815 0.000000 8 H 2.160046 5.470083 0.000000 9 H 3.413222 3.593683 2.481610 0.000000 10 C 4.270081 1.103181 4.669075 2.773915 0.000000 11 C 3.804827 2.721560 5.356270 4.620078 2.730615 12 H 2.159277 4.927586 4.308334 4.984535 4.622648 13 H 1.088408 5.969941 2.485469 4.308557 5.354038 14 H 4.092083 3.797063 5.923583 5.547665 3.829723 15 S 4.918634 2.489001 5.580334 4.070160 1.900158 16 O 4.439719 2.925589 5.724638 4.772042 2.660562 17 O 6.326384 2.879478 6.845272 5.020808 2.661521 18 H 4.860358 1.751177 4.776901 2.490421 1.099441 19 H 4.572487 2.271015 5.982097 4.934502 2.725941 11 12 13 14 15 11 C 0.000000 12 H 2.792546 0.000000 13 H 4.688493 2.487830 0.000000 14 H 1.106541 2.511110 4.788976 0.000000 15 S 2.738810 4.882175 5.901696 3.591304 0.000000 16 O 1.446962 3.717038 5.326034 2.002917 1.676215 17 O 3.801130 6.236421 7.332289 4.621231 1.454620 18 H 3.828842 5.551503 5.927926 4.925435 2.483928 19 H 1.103826 3.616376 5.496942 1.802652 3.064643 16 17 18 19 16 O 0.000000 17 O 2.745244 0.000000 18 H 3.636344 2.889383 0.000000 19 H 2.094456 3.786901 3.777100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871766 0.7290207 0.6070931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8337069507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679902404844E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700880 0.000109064 0.002694793 2 6 -0.000793913 -0.000597910 -0.000238031 3 6 -0.002646098 -0.000760602 -0.006462845 4 6 -0.002952978 -0.000535094 -0.005238515 5 6 -0.001159603 -0.000015996 0.000605142 6 6 0.000192037 -0.000045264 0.002800201 7 1 0.000123242 -0.000549039 -0.000181649 8 1 0.000181028 0.000023254 0.000454104 9 1 0.000051938 -0.000047909 0.000147957 10 6 -0.002663122 -0.001477663 -0.005710934 11 6 -0.001188218 0.001512814 -0.002297682 12 1 -0.000018185 -0.000002523 0.000259950 13 1 0.000098919 0.000036958 0.000429311 14 1 0.000058198 0.000108872 -0.000178015 15 16 0.012362018 -0.010212554 0.006834516 16 8 -0.004896234 0.004990638 0.002730823 17 8 0.002431254 0.007466714 0.003989107 18 1 -0.000139549 -0.000218171 -0.000599767 19 1 0.000258388 0.000214414 -0.000038467 ------------------------------------------------------------------- Cartesian Forces: Max 0.012362018 RMS 0.003228912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003489663 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 = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.57177 # 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 2.786470 -1.115718 -0.409509 2 6 0 1.590301 -1.546185 0.168851 3 6 0 0.625153 -0.604989 0.558648 4 6 0 0.908655 0.771835 0.433982 5 6 0 2.134374 1.196586 -0.092181 6 6 0 3.060266 0.251474 -0.541735 7 1 0 -1.106981 -0.590875 1.866736 8 1 0 3.508008 -1.849205 -0.768035 9 1 0 1.390259 -2.609996 0.279040 10 6 0 -0.768776 -0.980900 0.890701 11 6 0 -0.259171 1.696648 0.630179 12 1 0 2.347317 2.259950 -0.192120 13 1 0 3.990197 0.577483 -1.004063 14 1 0 -0.045976 2.751728 0.372429 15 16 0 -1.824509 -0.251050 -0.484290 16 8 0 -1.254320 1.327773 -0.348925 17 8 0 -3.190870 -0.585263 -0.110241 18 1 0 -0.945121 -2.066297 0.939668 19 1 0 -0.697255 1.651442 1.642656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.422697 1.403318 0.000000 4 C 2.792941 2.430669 1.411227 0.000000 5 C 2.423360 2.808370 2.438647 1.399874 0.000000 6 C 1.400593 2.428437 2.806091 2.419138 1.397358 7 H 4.540453 3.327275 2.170618 2.823571 4.187930 8 H 1.089569 2.155731 3.408667 3.882181 3.408883 9 H 2.157862 1.088049 2.164167 3.419463 3.896354 10 C 3.787941 2.530980 1.481421 2.468694 3.759759 11 C 4.273907 3.761560 2.466715 1.502528 2.549691 12 H 3.411048 3.897440 3.425986 2.162461 1.089071 13 H 2.160876 3.412506 3.894076 3.406119 2.158447 14 H 4.857090 4.603358 3.428213 2.198883 2.718136 15 S 4.691947 3.710107 2.685858 3.059363 4.233457 16 O 4.722531 4.076714 2.844587 2.366532 3.400938 17 O 6.008289 4.884758 3.874253 4.352471 5.615473 18 H 4.080275 2.700562 2.178613 3.427418 4.603738 19 H 4.899479 4.198789 2.831134 2.193980 3.351818 6 7 8 9 10 6 C 0.000000 7 H 4.886331 0.000000 8 H 2.159753 5.461093 0.000000 9 H 3.413298 3.582434 2.481941 0.000000 10 C 4.269916 1.104149 4.668645 2.772998 0.000000 11 C 3.805335 2.735072 5.359077 4.625051 2.738035 12 H 2.159747 4.929327 4.308600 4.985411 4.624462 13 H 1.088486 5.965549 2.485363 4.308834 5.354112 14 H 4.090930 3.812045 5.924529 5.551538 3.837129 15 S 4.910891 2.481462 5.574078 4.059806 1.880918 16 O 4.450983 2.934634 5.740088 4.784784 2.665032 17 O 6.321631 2.872466 6.848738 5.023726 2.650463 18 H 4.858985 1.750006 4.774278 2.487174 1.100718 19 H 4.566229 2.290431 5.979147 4.937308 2.738571 11 12 13 14 15 11 C 0.000000 12 H 2.790566 0.000000 13 H 4.688326 2.487770 0.000000 14 H 1.106834 2.507671 4.786728 0.000000 15 S 2.736029 4.877972 5.896391 3.593581 0.000000 16 O 1.443966 3.723618 5.338267 2.002023 1.684079 17 O 3.788166 6.226834 7.329299 4.610731 1.455526 18 H 3.837456 5.553152 5.926637 4.933922 2.469028 19 H 1.104116 3.606398 5.489145 1.802296 3.068236 16 17 18 19 16 O 0.000000 17 O 2.732563 0.000000 18 H 3.643595 2.887760 0.000000 19 H 2.093198 3.780689 3.791729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918287 0.7313700 0.6075423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9593367328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000211 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693566779714E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895104 -0.000013239 0.002519288 2 6 -0.000516351 -0.000561956 -0.000662334 3 6 -0.001758353 -0.000649289 -0.005061715 4 6 -0.002457618 -0.000382956 -0.004416659 5 6 -0.000964862 -0.000049753 0.000188676 6 6 0.000416278 -0.000039316 0.002699704 7 1 0.000140046 -0.000481809 -0.000098837 8 1 0.000203860 0.000025132 0.000454807 9 1 0.000026926 -0.000042148 0.000060759 10 6 -0.000880303 -0.002325102 -0.003252956 11 6 -0.000968812 0.001193014 -0.001983502 12 1 -0.000021532 -0.000007935 0.000174956 13 1 0.000128783 0.000022915 0.000448963 14 1 0.000018023 0.000075152 -0.000199277 15 16 0.008771662 -0.007425823 0.003300988 16 8 -0.005300470 0.003596987 0.002499913 17 8 0.002042683 0.007138558 0.003765858 18 1 0.000012694 -0.000250152 -0.000390382 19 1 0.000212241 0.000177719 -0.000048248 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771662 RMS 0.002496215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003271193 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 = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.83998 # 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 2.789437 -1.115795 -0.402661 2 6 0 1.589308 -1.547759 0.166608 3 6 0 0.621195 -0.606753 0.546089 4 6 0 0.902283 0.770775 0.422420 5 6 0 2.131844 1.196428 -0.092141 6 6 0 3.061820 0.251352 -0.534162 7 1 0 -1.102448 -0.605663 1.865012 8 1 0 3.515575 -1.848594 -0.753262 9 1 0 1.391027 -2.611578 0.279662 10 6 0 -0.769804 -0.987854 0.883375 11 6 0 -0.261842 1.699399 0.624733 12 1 0 2.346443 2.259858 -0.187812 13 1 0 3.995271 0.578311 -0.988854 14 1 0 -0.046047 2.753782 0.365212 15 16 0 -1.816584 -0.257823 -0.481945 16 8 0 -1.265676 1.334238 -0.343760 17 8 0 -3.187172 -0.570466 -0.102453 18 1 0 -0.943180 -2.074691 0.928692 19 1 0 -0.690892 1.656883 1.641499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420852 1.402405 0.000000 4 C 2.793072 2.431675 1.411342 0.000000 5 C 2.423886 2.809245 2.437388 1.399205 0.000000 6 C 1.400206 2.428203 2.803558 2.418356 1.397642 7 H 4.533139 3.319288 2.170370 2.827473 4.187915 8 H 1.089583 2.155729 3.407039 3.882347 3.409391 9 H 2.158352 1.088030 2.164013 3.420463 3.897173 10 C 3.786615 2.528371 1.481175 2.470047 3.760623 11 C 4.276816 3.765723 2.470683 1.502817 2.548847 12 H 3.411368 3.898308 3.425280 2.162255 1.089077 13 H 2.160475 3.412320 3.891634 3.405189 2.158361 14 H 4.858315 4.606201 3.430907 2.198845 2.716199 15 S 4.685918 3.699278 2.668590 3.044360 4.225740 16 O 4.738151 4.088682 2.849484 2.367397 3.409611 17 O 6.008940 4.882853 3.863364 4.335673 5.604815 18 H 4.077304 2.696650 2.179105 3.429100 4.604138 19 H 4.896838 4.200517 2.836467 2.193069 3.344453 6 7 8 9 10 6 C 0.000000 7 H 4.881766 0.000000 8 H 2.159554 5.452190 0.000000 9 H 3.413243 3.571338 2.482495 0.000000 10 C 4.269237 1.104687 4.667326 2.769502 0.000000 11 C 3.806127 2.749222 5.362462 4.629857 2.747044 12 H 2.160050 4.931546 4.308825 4.986205 4.626670 13 H 1.088567 5.960964 2.485051 4.308899 5.353883 14 H 4.090216 3.827695 5.926044 5.555141 3.846058 15 S 4.905182 2.477739 5.571004 4.050800 1.868901 16 O 4.464988 2.944237 5.758340 4.797520 2.672801 17 O 6.317567 2.866746 6.854486 5.027132 2.643811 18 H 4.856999 1.749317 4.770805 2.481534 1.101511 19 H 4.559809 2.310509 5.976422 4.940522 2.752384 11 12 13 14 15 11 C 0.000000 12 H 2.788816 0.000000 13 H 4.688658 2.487549 0.000000 14 H 1.107087 2.504757 4.785230 0.000000 15 S 2.733619 4.874015 5.893533 3.594751 0.000000 16 O 1.441875 3.732090 5.353983 2.001310 1.690341 17 O 3.773412 6.216020 7.327543 4.597391 1.456115 18 H 3.847125 5.554864 5.924838 4.943330 2.460435 19 H 1.104403 3.596576 5.481076 1.802198 3.072832 16 17 18 19 16 O 0.000000 17 O 2.716298 0.000000 18 H 3.652936 2.891618 0.000000 19 H 2.091825 3.772781 3.807413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958565 0.7331962 0.6077212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0407922219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704691906739E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131805 -0.000058349 0.002268318 2 6 -0.000163906 -0.000501828 -0.000868974 3 6 -0.001019897 -0.000612735 -0.003791940 4 6 -0.001972514 -0.000342550 -0.003686173 5 6 -0.000811245 -0.000091352 -0.000130703 6 6 0.000645068 -0.000008351 0.002575942 7 1 0.000137534 -0.000400496 -0.000059608 8 1 0.000210983 0.000029421 0.000418650 9 1 0.000020183 -0.000040040 -0.000018082 10 6 0.000021043 -0.002432929 -0.001977373 11 6 -0.000908737 0.000750686 -0.001823549 12 1 -0.000037233 -0.000009670 0.000084777 13 1 0.000142457 0.000023320 0.000448103 14 1 -0.000017922 0.000036988 -0.000212472 15 16 0.005960774 -0.005316629 0.001363984 16 8 -0.005157446 0.002455611 0.002323235 17 8 0.001559798 0.006614392 0.003414352 18 1 0.000081061 -0.000233402 -0.000269384 19 1 0.000178194 0.000137915 -0.000059103 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614392 RMS 0.001989136 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003175115 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 = 0.26852 NET REACTION COORDINATE UP TO THIS POINT = 5.10850 # 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 2.793738 -1.115921 -0.395318 2 6 0 1.589291 -1.549420 0.163561 3 6 0 0.618598 -0.608820 0.534821 4 6 0 0.896238 0.769521 0.410896 5 6 0 2.129307 1.196120 -0.093000 6 6 0 3.064411 0.251373 -0.525578 7 1 0 -1.097342 -0.620198 1.863533 8 1 0 3.524878 -1.847754 -0.737443 9 1 0 1.392004 -2.613300 0.277772 10 6 0 -0.768992 -0.995785 0.877579 11 6 0 -0.264779 1.701250 0.618743 12 1 0 2.344672 2.259647 -0.186015 13 1 0 4.001913 0.579528 -0.971176 14 1 0 -0.047211 2.754828 0.356382 15 16 0 -1.810260 -0.263645 -0.480858 16 8 0 -1.278459 1.339407 -0.338117 17 8 0 -3.184053 -0.554290 -0.094093 18 1 0 -0.939385 -2.083702 0.919098 19 1 0 -0.684489 1.661799 1.639851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.419410 1.401716 0.000000 4 C 2.793811 2.432897 1.411476 0.000000 5 C 2.424541 2.809882 2.436023 1.398699 0.000000 6 C 1.399901 2.427704 2.801139 2.417941 1.397888 7 H 4.526439 3.312303 2.170266 2.831225 4.187875 8 H 1.089585 2.155762 3.405889 3.883113 3.410000 9 H 2.158716 1.088029 2.163833 3.421547 3.897791 10 C 3.785201 2.525437 1.480753 2.471252 3.761198 11 C 4.280105 3.769831 2.474636 1.503090 2.548212 12 H 3.411733 3.898948 3.424476 2.162114 1.089092 13 H 2.160057 3.411861 3.889347 3.404620 2.158248 14 H 4.859911 4.608890 3.433550 2.198752 2.714543 15 S 4.683000 3.691266 2.655203 3.031137 4.219187 16 O 4.755492 4.101341 2.855948 2.369620 3.419574 17 O 6.011668 4.882774 3.854693 4.319289 5.594258 18 H 4.074371 2.692674 2.179509 3.430548 4.604177 19 H 4.894457 4.202552 2.841626 2.192074 3.337226 6 7 8 9 10 6 C 0.000000 7 H 4.877261 0.000000 8 H 2.159456 5.443977 0.000000 9 H 3.413014 3.561451 2.483118 0.000000 10 C 4.268399 1.104981 4.665990 2.765145 0.000000 11 C 3.807246 2.762569 5.366207 4.634278 2.755944 12 H 2.160206 4.933722 4.309026 4.986811 4.628603 13 H 1.088648 5.956284 2.484732 4.308788 5.353601 14 H 4.089906 3.842535 5.927903 5.558266 3.854829 15 S 4.902006 2.476197 5.571260 4.043624 1.861618 16 O 4.481014 2.952985 5.778366 4.809843 2.681529 17 O 6.314949 2.861993 6.862704 5.031710 2.640376 18 H 4.854899 1.748928 4.767541 2.475308 1.101962 19 H 4.553311 2.329805 5.973882 4.944042 2.766036 11 12 13 14 15 11 C 0.000000 12 H 2.787235 0.000000 13 H 4.689431 2.487111 0.000000 14 H 1.107337 2.502100 4.784323 0.000000 15 S 2.731016 4.870051 5.893447 3.594509 0.000000 16 O 1.440160 3.741264 5.372198 2.000430 1.694982 17 O 3.757360 6.204312 7.327546 4.581808 1.456491 18 H 3.856315 5.556166 5.923036 4.952171 2.455791 19 H 1.104705 3.587064 5.472763 1.802256 3.077678 16 17 18 19 16 O 0.000000 17 O 2.697577 0.000000 18 H 3.662409 2.898998 0.000000 19 H 2.090238 3.763699 3.822726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002985 0.7343922 0.6075877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0894981775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713973807137E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319972 -0.000036490 0.002023422 2 6 0.000171511 -0.000431876 -0.000896004 3 6 -0.000509770 -0.000609638 -0.002851673 4 6 -0.001529055 -0.000365249 -0.003056090 5 6 -0.000662574 -0.000127223 -0.000346386 6 6 0.000832515 0.000055320 0.002410932 7 1 0.000122957 -0.000321761 -0.000050114 8 1 0.000208441 0.000034917 0.000370144 9 1 0.000029245 -0.000037991 -0.000067435 10 6 0.000367164 -0.002161286 -0.001444476 11 6 -0.000815382 0.000366574 -0.001664979 12 1 -0.000052501 -0.000008883 0.000011544 13 1 0.000143668 0.000030281 0.000429303 14 1 -0.000036150 0.000005444 -0.000207423 15 16 0.003788964 -0.003822770 0.000511694 16 8 -0.004680648 0.001587317 0.002083293 17 8 0.001053817 0.005940356 0.003019259 18 1 0.000095672 -0.000197080 -0.000208309 19 1 0.000152152 0.000100037 -0.000066700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940356 RMS 0.001617801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003641244 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 = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 5.37728 # 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 2.799456 -1.115902 -0.387508 2 6 0 1.590482 -1.551102 0.160092 3 6 0 0.617176 -0.611274 0.524561 4 6 0 0.890747 0.767911 0.399544 5 6 0 2.126888 1.195675 -0.094671 6 6 0 3.068129 0.251683 -0.516150 7 1 0 -1.091968 -0.634051 1.861645 8 1 0 3.535779 -1.846530 -0.720965 9 1 0 1.393790 -2.615145 0.273928 10 6 0 -0.767236 -1.003846 0.872088 11 6 0 -0.267751 1.702099 0.612327 12 1 0 2.341940 2.259376 -0.186752 13 1 0 4.009937 0.581386 -0.951587 14 1 0 -0.049044 2.754821 0.346480 15 16 0 -1.805703 -0.268620 -0.480391 16 8 0 -1.291847 1.343285 -0.332251 17 8 0 -3.181883 -0.537301 -0.085343 18 1 0 -0.934873 -2.092591 0.909797 19 1 0 -0.677977 1.665928 1.637742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.418443 1.401228 0.000000 4 C 2.794883 2.434089 1.411602 0.000000 5 C 2.425178 2.810234 2.434695 1.398311 0.000000 6 C 1.399651 2.427092 2.799097 2.417846 1.398105 7 H 4.520404 3.306329 2.170135 2.834501 4.187613 8 H 1.089579 2.155856 3.405207 3.884203 3.410605 9 H 2.158964 1.088042 2.163665 3.422558 3.898159 10 C 3.784235 2.522948 1.480366 2.472110 3.761445 11 C 4.283522 3.773708 2.478406 1.503364 2.547667 12 H 3.412056 3.899325 3.423655 2.161984 1.089122 13 H 2.159684 3.411318 3.887451 3.404364 2.158131 14 H 4.861603 4.611265 3.436009 2.198598 2.712974 15 S 4.683376 3.686334 2.645314 3.019855 4.214049 16 O 4.773826 4.114329 2.863354 2.372824 3.430158 17 O 6.016851 4.885028 3.848415 4.304069 5.584473 18 H 4.072117 2.689366 2.179808 3.431576 4.603914 19 H 4.892111 4.204597 2.846443 2.190996 3.330114 6 7 8 9 10 6 C 0.000000 7 H 4.872868 0.000000 8 H 2.159432 5.436545 0.000000 9 H 3.412673 3.553108 2.483686 0.000000 10 C 4.267737 1.105180 4.665176 2.761180 0.000000 11 C 3.808577 2.774478 5.370035 4.638301 2.763892 12 H 2.160251 4.935543 4.309188 4.987201 4.629982 13 H 1.088720 5.951554 2.484510 4.308587 5.353516 14 H 4.089816 3.855888 5.929825 5.560897 3.862595 15 S 4.901656 2.475498 5.574864 4.038804 1.856925 16 O 4.498311 2.960234 5.799309 4.821749 2.689734 17 O 6.314328 2.857948 6.873505 5.038183 2.639101 18 H 4.853140 1.748723 4.765150 2.469831 1.102221 19 H 4.546718 2.347642 5.971314 4.947706 2.778827 11 12 13 14 15 11 C 0.000000 12 H 2.785601 0.000000 13 H 4.690462 2.486531 0.000000 14 H 1.107579 2.499321 4.783735 0.000000 15 S 2.728198 4.866204 5.896287 3.593156 0.000000 16 O 1.438662 3.750308 5.391936 1.999418 1.698302 17 O 3.740832 6.192278 7.329673 4.565000 1.456751 18 H 3.864352 5.556937 5.921659 4.959781 2.453129 19 H 1.105020 3.577829 5.464192 1.802388 3.082325 16 17 18 19 16 O 0.000000 17 O 2.677648 0.000000 18 H 3.670879 2.908313 0.000000 19 H 2.088493 3.754035 3.836973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057992 0.7349212 0.6071099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1131052877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721790093044E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427851 0.000022355 0.001821802 2 6 0.000436675 -0.000357686 -0.000813450 3 6 -0.000195462 -0.000606729 -0.002236485 4 6 -0.001143284 -0.000399214 -0.002537973 5 6 -0.000505283 -0.000143621 -0.000460009 6 6 0.000950749 0.000132714 0.002202734 7 1 0.000107664 -0.000257291 -0.000052572 8 1 0.000200494 0.000040595 0.000326752 9 1 0.000045800 -0.000033783 -0.000086153 10 6 0.000446964 -0.001799668 -0.001251328 11 6 -0.000669042 0.000088953 -0.001485181 12 1 -0.000059543 -0.000007888 -0.000034764 13 1 0.000135702 0.000037784 0.000396787 14 1 -0.000039332 -0.000016189 -0.000189046 15 16 0.002062984 -0.002744416 0.000211053 16 8 -0.003999916 0.000967602 0.001790646 17 8 0.000577219 0.005168548 0.002645644 18 1 0.000087312 -0.000159843 -0.000178468 19 1 0.000132449 0.000067775 -0.000069989 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168548 RMS 0.001325549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004418506 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.64616 # 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 2.806571 -1.115578 -0.379111 2 6 0 1.592958 -1.552742 0.156527 3 6 0 0.616645 -0.614126 0.514757 4 6 0 0.885949 0.765880 0.388334 5 6 0 2.124761 1.195150 -0.096964 6 6 0 3.072952 0.252398 -0.506067 7 1 0 -1.086354 -0.647310 1.859020 8 1 0 3.548237 -1.844801 -0.703659 9 1 0 1.396849 -2.617058 0.268988 10 6 0 -0.765070 -1.011724 0.866149 11 6 0 -0.270468 1.702018 0.605629 12 1 0 2.338510 2.259119 -0.189489 13 1 0 4.019112 0.583989 -0.930645 14 1 0 -0.051076 2.753881 0.336027 15 16 0 -1.803108 -0.272810 -0.480134 16 8 0 -1.305068 1.345996 -0.326434 17 8 0 -3.180939 -0.520064 -0.076222 18 1 0 -0.930239 -2.101133 0.899968 19 1 0 -0.671230 1.669148 1.635228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417898 1.400899 0.000000 4 C 2.796005 2.435078 1.411709 0.000000 5 C 2.425682 2.810335 2.433535 1.398014 0.000000 6 C 1.399441 2.426508 2.797568 2.417974 1.398288 7 H 4.514794 3.301061 2.169873 2.837252 4.187098 8 H 1.089572 2.155999 3.404898 3.885342 3.411109 9 H 2.159117 1.088060 2.163529 3.423380 3.898295 10 C 3.783924 2.521222 1.480100 2.472660 3.761516 11 C 4.286808 3.777236 2.481884 1.503619 2.547091 12 H 3.412274 3.899469 3.422910 2.161845 1.089165 13 H 2.159392 3.410833 3.886058 3.404335 2.158033 14 H 4.863156 4.613250 3.438207 2.198386 2.711345 15 S 4.687175 3.684675 2.638467 3.010671 4.210686 16 O 4.792463 4.127286 2.871003 2.376548 3.440805 17 O 6.024671 4.889856 3.844444 4.290576 5.576095 18 H 4.070763 2.686999 2.180007 3.432211 4.603518 19 H 4.889515 4.206386 2.850862 2.189850 3.323060 6 7 8 9 10 6 C 0.000000 7 H 4.868566 0.000000 8 H 2.159441 5.429617 0.000000 9 H 3.412302 3.546041 2.484128 0.000000 10 C 4.267481 1.105356 4.665076 2.758186 0.000000 11 C 3.809949 2.784960 5.373701 4.641948 2.770722 12 H 2.160220 4.936944 4.309289 4.987386 4.630874 13 H 1.088778 5.946773 2.484405 4.308373 5.353799 14 H 4.089754 3.867740 5.931600 5.563090 3.869187 15 S 4.904332 2.475001 5.581937 4.036881 1.853645 16 O 4.516113 2.966027 5.820486 4.833289 2.696794 17 O 6.316060 2.854582 6.886974 5.047048 2.639359 18 H 4.851967 1.748643 4.763830 2.465696 1.102377 19 H 4.539958 2.363977 5.968428 4.951274 2.790585 11 12 13 14 15 11 C 0.000000 12 H 2.783763 0.000000 13 H 4.691547 2.485919 0.000000 14 H 1.107807 2.496213 4.783233 0.000000 15 S 2.725401 4.862935 5.902144 3.591183 0.000000 16 O 1.437320 3.758751 5.412265 1.998372 1.700647 17 O 3.724703 6.180696 7.334146 4.548045 1.456948 18 H 3.871162 5.557287 5.920904 4.966098 2.451398 19 H 1.105335 3.568780 5.455326 1.802544 3.086601 16 17 18 19 16 O 0.000000 17 O 2.657758 0.000000 18 H 3.677942 2.918625 0.000000 19 H 2.086695 3.744376 3.850027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125911 0.7347739 0.6062597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141813499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000392 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728383751107E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458582 0.000087948 0.001664745 2 6 0.000617998 -0.000282999 -0.000681739 3 6 -0.000017834 -0.000587523 -0.001853261 4 6 -0.000819368 -0.000416376 -0.002122327 5 6 -0.000343198 -0.000139965 -0.000487761 6 6 0.000998278 0.000203021 0.001966819 7 1 0.000095437 -0.000210378 -0.000058121 8 1 0.000188570 0.000045815 0.000293707 9 1 0.000062209 -0.000027987 -0.000083797 10 6 0.000420717 -0.001474310 -0.001191808 11 6 -0.000495414 -0.000089112 -0.001294940 12 1 -0.000057199 -0.000007441 -0.000055693 13 1 0.000121929 0.000042969 0.000355592 14 1 -0.000033981 -0.000028540 -0.000164150 15 16 0.000681874 -0.001922287 0.000148553 16 8 -0.003234859 0.000542709 0.001467027 17 8 0.000166328 0.004351121 0.002331694 18 1 0.000072983 -0.000128523 -0.000164926 19 1 0.000116950 0.000041857 -0.000069614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351121 RMS 0.001091235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005358725 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.91504 # 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 2.814980 -1.114858 -0.369992 2 6 0 1.596679 -1.554278 0.153110 3 6 0 0.616751 -0.617312 0.504923 4 6 0 0.881945 0.763458 0.377223 5 6 0 2.123123 1.194621 -0.099626 6 6 0 3.078782 0.253569 -0.495531 7 1 0 -1.080451 -0.660348 1.855494 8 1 0 3.562182 -1.842521 -0.685195 9 1 0 1.401404 -2.618957 0.263739 10 6 0 -0.762777 -1.019375 0.859303 11 6 0 -0.272674 1.701143 0.598789 12 1 0 2.334815 2.258935 -0.193452 13 1 0 4.029174 0.587315 -0.908925 14 1 0 -0.052935 2.752195 0.325473 15 16 0 -1.802669 -0.276187 -0.479857 16 8 0 -1.317429 1.347694 -0.320985 17 8 0 -3.181391 -0.503196 -0.066616 18 1 0 -0.925726 -2.109345 0.888919 19 1 0 -0.664187 1.671392 1.632358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417693 1.400692 0.000000 4 C 2.796967 2.435769 1.411793 0.000000 5 C 2.425996 2.810243 2.432640 1.397788 0.000000 6 C 1.399264 2.426041 2.796594 2.418218 1.398429 7 H 4.509296 3.296096 2.169421 2.839631 4.186441 8 H 1.089568 2.156164 3.404862 3.886326 3.411453 9 H 2.159196 1.088077 2.163431 3.423952 3.898242 10 C 3.784260 2.520290 1.479978 2.473055 3.761614 11 C 4.289756 3.780328 2.484979 1.503825 2.546408 12 H 3.412360 3.899429 3.422319 2.161702 1.089212 13 H 2.159191 3.410480 3.885193 3.404446 2.157965 14 H 4.864432 4.614829 3.440095 2.198125 2.709608 15 S 4.694478 3.686426 2.634341 3.003764 4.209477 16 O 4.810755 4.139835 2.878267 2.380351 3.451062 17 O 6.035117 4.897245 3.842599 4.279264 5.569699 18 H 4.070227 2.685524 2.180104 3.432565 4.603140 19 H 4.886430 4.207688 2.854834 2.188660 3.316049 6 7 8 9 10 6 C 0.000000 7 H 4.864337 0.000000 8 H 2.159453 5.422792 0.000000 9 H 3.411963 3.539695 2.484410 0.000000 10 C 4.267731 1.105538 4.665653 2.756272 0.000000 11 C 3.811203 2.794361 5.377015 4.645219 2.776560 12 H 2.160147 4.938060 4.309314 4.987395 4.631488 13 H 1.088819 5.941964 2.484399 4.308190 5.354519 14 H 4.089600 3.878428 5.933122 5.564907 3.874737 15 S 4.910138 2.474479 5.592602 4.038266 1.851230 16 O 4.533679 2.970766 5.841295 4.844406 2.702542 17 O 6.320319 2.851869 6.903058 5.058417 2.640732 18 H 4.851407 1.748657 4.763439 2.462943 1.102481 19 H 4.532985 2.379092 5.964968 4.954481 2.801350 11 12 13 14 15 11 C 0.000000 12 H 2.781686 0.000000 13 H 4.692516 2.485370 0.000000 14 H 1.108015 2.492777 4.782683 0.000000 15 S 2.722902 4.860828 5.911018 3.589042 0.000000 16 O 1.436115 3.766366 5.432312 1.997368 1.702259 17 O 3.709787 6.170413 7.341046 4.531948 1.457112 18 H 3.876916 5.557385 5.920748 4.971299 2.450112 19 H 1.105636 3.559888 5.446190 1.802696 3.090413 16 17 18 19 16 O 0.000000 17 O 2.639101 0.000000 18 H 3.683533 2.929298 0.000000 19 H 2.084959 3.735193 3.862005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206458 0.7339633 0.6050217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0929081764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733959867030E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426175 0.000140236 0.001537156 2 6 0.000721327 -0.000212054 -0.000541238 3 6 0.000075954 -0.000548738 -0.001607081 4 6 -0.000556028 -0.000408791 -0.001785161 5 6 -0.000188871 -0.000124236 -0.000453908 6 6 0.000990539 0.000252432 0.001727546 7 1 0.000085596 -0.000179204 -0.000064342 8 1 0.000172899 0.000049893 0.000268727 9 1 0.000073854 -0.000021791 -0.000071194 10 6 0.000360533 -0.001213798 -0.001183910 11 6 -0.000326405 -0.000191108 -0.001111401 12 1 -0.000048200 -0.000007200 -0.000058655 13 1 0.000106005 0.000045071 0.000311154 14 1 -0.000025481 -0.000033696 -0.000137957 15 16 -0.000386519 -0.001270955 0.000168983 16 8 -0.002488657 0.000264041 0.001131232 17 8 -0.000155183 0.003541710 0.002097834 18 1 0.000059328 -0.000103623 -0.000161155 19 1 0.000103133 0.000021812 -0.000066631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541710 RMS 0.000909535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006369995 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.18386 # 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 2.824463 -1.113733 -0.360120 2 6 0 1.601490 -1.555652 0.150010 3 6 0 0.617302 -0.620705 0.494789 4 6 0 0.878803 0.760748 0.366269 5 6 0 2.122147 1.194150 -0.102368 6 6 0 3.085455 0.255167 -0.484747 7 1 0 -1.074299 -0.673586 1.850970 8 1 0 3.577360 -1.839736 -0.665444 9 1 0 1.407392 -2.620757 0.258741 10 6 0 -0.760513 -1.026807 0.851262 11 6 0 -0.274215 1.699641 0.591938 12 1 0 2.331316 2.258861 -0.197859 13 1 0 4.039829 0.591231 -0.886998 14 1 0 -0.054386 2.749976 0.315209 15 16 0 -1.804475 -0.278674 -0.479460 16 8 0 -1.328370 1.348549 -0.316275 17 8 0 -3.183246 -0.487364 -0.056328 18 1 0 -0.921415 -2.117285 0.876051 19 1 0 -0.656960 1.672630 1.629151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417748 1.400580 0.000000 4 C 2.797662 2.436135 1.411847 0.000000 5 C 2.426109 2.810016 2.432047 1.397627 0.000000 6 C 1.399119 2.425723 2.796144 2.418502 1.398522 7 H 4.503664 3.291071 2.168763 2.841876 4.185837 8 H 1.089567 2.156324 3.405014 3.887050 3.411621 9 H 2.159213 1.088092 2.163370 3.424258 3.898050 10 C 3.785109 2.520017 1.479988 2.473444 3.761886 11 C 4.292236 3.782923 2.487619 1.503961 2.545611 12 H 3.412317 3.899252 3.421915 2.161567 1.089256 13 H 2.159078 3.410277 3.884818 3.404628 2.157929 14 H 4.865397 4.616021 3.441643 2.197835 2.707815 15 S 4.705171 3.691545 2.632708 2.999273 4.210674 16 O 4.828123 4.151612 2.884688 2.383902 3.460587 17 O 6.047908 4.906884 3.842614 4.270435 5.565682 18 H 4.070238 2.684700 2.180084 3.432745 4.602845 19 H 4.882758 4.208356 2.858305 2.187457 3.309160 6 7 8 9 10 6 C 0.000000 7 H 4.860216 0.000000 8 H 2.159453 5.415733 0.000000 9 H 3.411687 3.533476 2.484527 0.000000 10 C 4.268470 1.105732 4.666732 2.755280 0.000000 11 C 3.812235 2.803124 5.379854 4.648082 2.781591 12 H 2.160050 4.939145 4.309263 4.987262 4.632026 13 H 1.088841 5.937215 2.484464 4.308051 5.355639 14 H 4.089328 3.888388 5.934367 5.566395 3.879440 15 S 4.918986 2.473867 5.606750 4.043066 1.849427 16 O 4.550353 2.974985 5.861165 4.854938 2.707013 17 O 6.327046 2.849583 6.921396 5.071942 2.642793 18 H 4.851320 1.748744 4.763635 2.461280 1.102564 19 H 4.525863 2.393346 5.960817 4.957090 2.811191 11 12 13 14 15 11 C 0.000000 12 H 2.779442 0.000000 13 H 4.693272 2.484938 0.000000 14 H 1.108200 2.489178 4.782058 0.000000 15 S 2.720904 4.860365 5.922728 3.587064 0.000000 16 O 1.435046 3.773061 5.451312 1.996448 1.703280 17 O 3.696715 6.162157 7.350251 4.517541 1.457259 18 H 3.881818 5.557355 5.921008 4.975592 2.449019 19 H 1.105909 3.551257 5.436934 1.802835 3.093642 16 17 18 19 16 O 0.000000 17 O 2.622731 0.000000 18 H 3.687718 2.939703 0.000000 19 H 2.083388 3.726733 3.873055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297564 0.7325412 0.6034116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0497709994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000480 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738717264853E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346958 0.000170747 0.001422191 2 6 0.000759873 -0.000149466 -0.000415887 3 6 0.000122829 -0.000495132 -0.001431458 4 6 -0.000351085 -0.000380153 -0.001504897 5 6 -0.000055880 -0.000104653 -0.000382762 6 6 0.000946991 0.000276092 0.001508375 7 1 0.000076698 -0.000159707 -0.000070949 8 1 0.000154255 0.000052198 0.000247536 9 1 0.000079111 -0.000016010 -0.000056286 10 6 0.000296345 -0.001012268 -0.001193670 11 6 -0.000185965 -0.000240582 -0.000948634 12 1 -0.000036261 -0.000006745 -0.000051553 13 1 0.000091018 0.000044414 0.000268566 14 1 -0.000017102 -0.000033935 -0.000113770 15 16 -0.001154639 -0.000755969 0.000197129 16 8 -0.001835660 0.000093258 0.000801846 17 8 -0.000374873 0.002794508 0.001949005 18 1 0.000048210 -0.000083566 -0.000162886 19 1 0.000089177 0.000006968 -0.000061898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794508 RMS 0.000777025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007322153 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 = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 6.45264 # 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 2.834669 -1.112275 -0.349628 2 6 0 1.607121 -1.556825 0.147305 3 6 0 0.618160 -0.624143 0.484328 4 6 0 0.876530 0.757905 0.355638 5 6 0 2.121927 1.193771 -0.104897 6 6 0 3.092740 0.257097 -0.473890 7 1 0 -1.068065 -0.687326 1.845401 8 1 0 3.593291 -1.836577 -0.644646 9 1 0 1.414490 -2.622386 0.254277 10 6 0 -0.758366 -1.034009 0.841911 11 6 0 -0.275080 1.697688 0.585179 12 1 0 2.328385 2.258900 -0.202041 13 1 0 4.050770 0.595524 -0.865342 14 1 0 -0.055346 2.747440 0.305539 15 16 0 -1.808400 -0.280226 -0.478953 16 8 0 -1.337548 1.348759 -0.312670 17 8 0 -3.186296 -0.473145 -0.045125 18 1 0 -0.917335 -2.124969 0.860997 19 1 0 -0.649837 1.672889 1.625610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417988 1.400544 0.000000 4 C 2.798085 2.436214 1.411868 0.000000 5 C 2.426055 2.809699 2.431730 1.397529 0.000000 6 C 1.399007 2.425542 2.796124 2.418783 1.398568 7 H 4.497784 3.285754 2.167918 2.844211 4.185479 8 H 1.089567 2.156459 3.405287 3.887505 3.411634 9 H 2.159177 1.088105 2.163341 3.424331 3.897760 10 C 3.786263 2.520187 1.480094 2.473924 3.762384 11 C 4.294216 3.785006 2.489768 1.504024 2.544756 12 H 3.412173 3.898976 3.421682 2.161453 1.089294 13 H 2.159037 3.410202 3.884843 3.404843 2.157918 14 H 4.866090 4.616875 3.442840 2.197534 2.706079 15 S 4.718805 3.699688 2.633322 2.997183 4.214269 16 O 4.844115 4.162340 2.890042 2.387024 3.469173 17 O 6.062443 4.918154 3.844087 4.264111 5.564118 18 H 4.070466 2.684218 2.179932 3.432827 4.602619 19 H 4.878574 4.208360 2.861240 2.186280 3.302557 6 7 8 9 10 6 C 0.000000 7 H 4.856268 0.000000 8 H 2.159439 5.408266 0.000000 9 H 3.411476 3.526927 2.484498 0.000000 10 C 4.269578 1.105936 4.668070 2.754916 0.000000 11 C 3.813023 2.811632 5.382173 4.650504 2.785972 12 H 2.159943 4.940460 4.309154 4.987022 4.632614 13 H 1.088847 5.932647 2.484574 4.307954 5.357039 14 H 4.088981 3.897999 5.935370 5.567593 3.883463 15 S 4.930509 2.473145 5.623873 4.050971 1.848092 16 O 4.565651 2.979184 5.879604 4.864683 2.710368 17 O 6.335880 2.847256 6.941265 5.086857 2.645042 18 H 4.851480 1.748881 4.764019 2.460273 1.102647 19 H 4.518766 2.407039 5.956051 4.958971 2.820152 11 12 13 14 15 11 C 0.000000 12 H 2.777176 0.000000 13 H 4.693799 2.484631 0.000000 14 H 1.108360 2.485656 4.781411 0.000000 15 S 2.719483 4.861773 5.936843 3.585441 0.000000 16 O 1.434128 3.778844 5.468709 1.995629 1.703803 17 O 3.685780 6.156330 7.361381 4.505328 1.457402 18 H 3.886035 5.557253 5.921435 4.979150 2.447967 19 H 1.106144 3.543096 5.427823 1.802961 3.096144 16 17 18 19 16 O 0.000000 17 O 2.609365 0.000000 18 H 3.690645 2.949197 0.000000 19 H 2.082051 3.718930 3.883286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395861 0.7306153 0.6014897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9873405612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742844071844E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001237932 0.000180764 0.001309274 2 6 0.000749525 -0.000098822 -0.000317666 3 6 0.000144167 -0.000434812 -0.001289983 4 6 -0.000201038 -0.000339162 -0.001269344 5 6 0.000046616 -0.000085790 -0.000293889 6 6 0.000883876 0.000277228 0.001324129 7 1 0.000068013 -0.000147438 -0.000077576 8 1 0.000134471 0.000052337 0.000227017 9 1 0.000078565 -0.000011138 -0.000043516 10 6 0.000239377 -0.000857684 -0.001202380 11 6 -0.000085262 -0.000256439 -0.000814595 12 1 -0.000024405 -0.000005901 -0.000040107 13 1 0.000078554 0.000041810 0.000231500 14 1 -0.000010359 -0.000031316 -0.000093285 15 16 -0.001648462 -0.000364854 0.000203264 16 8 -0.001312699 -0.000003373 0.000496706 17 8 -0.000493226 0.002154773 0.001872977 18 1 0.000039756 -0.000066786 -0.000166284 19 1 0.000074598 -0.000003398 -0.000056242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154773 RMS 0.000685181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008100026 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.72143 # 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 2.845183 -1.110596 -0.338776 2 6 0 1.613237 -1.557787 0.144969 3 6 0 0.619218 -0.627478 0.473666 4 6 0 0.875035 0.755079 0.345521 5 6 0 2.122442 1.193493 -0.106960 6 6 0 3.100374 0.259229 -0.463070 7 1 0 -1.061977 -0.701670 1.838823 8 1 0 3.609387 -1.833211 -0.623331 9 1 0 1.422224 -2.623809 0.250360 10 6 0 -0.756379 -1.040954 0.831322 11 6 0 -0.275391 1.695456 0.578567 12 1 0 2.326235 2.259038 -0.205500 13 1 0 4.061722 0.599972 -0.844229 14 1 0 -0.055860 2.744779 0.296630 15 16 0 -1.814096 -0.280885 -0.478405 16 8 0 -1.344895 1.348516 -0.310441 17 8 0 -3.190153 -0.460840 -0.032816 18 1 0 -0.913494 -2.132375 0.843736 19 1 0 -0.643191 1.672277 1.621722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418344 1.400568 0.000000 4 C 2.798301 2.436086 1.411853 0.000000 5 C 2.425885 2.809324 2.431614 1.397487 0.000000 6 C 1.398926 2.425456 2.796402 2.419053 1.398576 7 H 4.491665 3.280068 2.166927 2.846767 4.185480 8 H 1.089565 2.156562 3.405629 3.887750 3.411536 9 H 2.159098 1.088115 2.163335 3.424230 3.897406 10 C 3.787509 2.520570 1.480252 2.474519 3.763075 11 C 4.295745 3.786623 2.491456 1.504027 2.543917 12 H 3.411964 3.898634 3.421571 2.161365 1.089324 13 H 2.159049 3.410208 3.885141 3.405075 2.157925 14 H 4.866591 4.617463 3.443717 2.197240 2.704510 15 S 4.734637 3.710213 2.635826 2.997248 4.219964 16 O 4.858476 4.171875 2.894325 2.389674 3.476760 17 O 6.077916 4.930258 3.846504 4.259970 5.564708 18 H 4.070628 2.683802 2.179649 3.432848 4.602404 19 H 4.874083 4.207800 2.863666 2.185166 3.296407 6 7 8 9 10 6 C 0.000000 7 H 4.852546 0.000000 8 H 2.159417 5.400392 0.000000 9 H 3.411316 3.519813 2.484364 0.000000 10 C 4.270886 1.106148 4.669432 2.754861 0.000000 11 C 3.813599 2.820138 5.384008 4.652490 2.789834 12 H 2.159830 4.942168 4.309009 4.986705 4.633298 13 H 1.088842 5.928350 2.484709 4.307881 5.358563 14 H 4.088632 3.907511 5.936190 5.568537 3.886952 15 S 4.944084 2.472304 5.643127 4.061300 1.847120 16 O 4.579329 2.983730 5.896287 4.873480 2.712847 17 O 6.346207 2.844321 6.961742 5.102219 2.646983 18 H 4.851664 1.749046 4.764267 2.459508 1.102742 19 H 4.511911 2.420359 5.950893 4.960133 2.828280 11 12 13 14 15 11 C 0.000000 12 H 2.775039 0.000000 13 H 4.694143 2.484429 0.000000 14 H 1.108495 2.482429 4.780820 0.000000 15 S 2.718589 4.864979 5.952728 3.584231 0.000000 16 O 1.433367 3.783814 5.484228 1.994917 1.703911 17 O 3.676852 6.152892 7.373832 4.495366 1.457555 18 H 3.889702 5.557089 5.921800 4.982117 2.446866 19 H 1.106339 3.535607 5.419129 1.803077 3.097805 16 17 18 19 16 O 0.000000 17 O 2.599197 0.000000 18 H 3.692538 2.957287 0.000000 19 H 2.080976 3.711428 3.892776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497574 0.7283387 0.5993541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9105983238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746498627641E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114945 0.000176986 0.001195452 2 6 0.000706822 -0.000061203 -0.000249629 3 6 0.000150540 -0.000375424 -0.001167273 4 6 -0.000098737 -0.000294560 -0.001072300 5 6 0.000116634 -0.000068979 -0.000200762 6 6 0.000812300 0.000263971 0.001178353 7 1 0.000059574 -0.000138853 -0.000083387 8 1 0.000115604 0.000050381 0.000206056 9 1 0.000073972 -0.000007396 -0.000034577 10 6 0.000192619 -0.000739200 -0.001199106 11 6 -0.000023359 -0.000252594 -0.000710659 12 1 -0.000014373 -0.000004719 -0.000027557 13 1 0.000068614 0.000038199 0.000201530 14 1 -0.000005636 -0.000027509 -0.000076976 15 16 -0.001918147 -0.000087375 0.000186873 16 8 -0.000920100 -0.000055547 0.000228686 17 8 -0.000524761 0.001646352 0.001844372 18 1 0.000033545 -0.000052444 -0.000168445 19 1 0.000059944 -0.000010088 -0.000050651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918147 RMS 0.000621379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008689986 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.99031 # 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 2.855635 -1.108802 -0.327855 2 6 0 1.619515 -1.558560 0.142893 3 6 0 0.620388 -0.630619 0.462972 4 6 0 0.874161 0.752379 0.336052 5 6 0 2.123581 1.193313 -0.108377 6 6 0 3.108115 0.261456 -0.452315 7 1 0 -1.056223 -0.716568 1.831350 8 1 0 3.625137 -1.829775 -0.602086 9 1 0 1.430132 -2.625026 0.246811 10 6 0 -0.754562 -1.047633 0.819696 11 6 0 -0.275337 1.693087 0.572099 12 1 0 2.324901 2.259259 -0.207916 13 1 0 4.072483 0.604413 -0.823703 14 1 0 -0.056050 2.742125 0.288484 15 16 0 -1.821095 -0.280793 -0.477890 16 8 0 -1.350555 1.347966 -0.309717 17 8 0 -3.194373 -0.450404 -0.019303 18 1 0 -0.909880 -2.139484 0.824542 19 1 0 -0.637347 1.670966 1.617468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418759 1.400636 0.000000 4 C 2.798393 2.435836 1.411804 0.000000 5 C 2.425656 2.808919 2.431616 1.397494 0.000000 6 C 1.398872 2.425420 2.796844 2.419314 1.398556 7 H 4.485380 3.274050 2.165841 2.849579 4.185849 8 H 1.089559 2.156635 3.406001 3.887865 3.411376 9 H 2.158989 1.088124 2.163347 3.424022 3.897017 10 C 3.788685 2.520982 1.480419 2.475216 3.763890 11 C 4.296915 3.787860 2.492757 1.503993 2.543153 12 H 3.411729 3.898253 3.421527 2.161304 1.089347 13 H 2.159095 3.410251 3.885588 3.405317 2.157942 14 H 4.866973 4.617857 3.444331 2.196963 2.703166 15 S 4.751832 3.722345 2.639780 2.999058 4.227292 16 O 4.871146 4.180198 2.897664 2.391882 3.483399 17 O 6.093544 4.942452 3.849346 4.257456 5.566899 18 H 4.070556 2.683273 2.179249 3.432826 4.602147 19 H 4.869529 4.206855 2.865667 2.184144 3.290807 6 7 8 9 10 6 C 0.000000 7 H 4.849058 0.000000 8 H 2.159396 5.392214 0.000000 9 H 3.411185 3.512112 2.484169 0.000000 10 C 4.272236 1.106366 4.670651 2.754860 0.000000 11 C 3.814019 2.828768 5.385440 4.654087 2.793296 12 H 2.159715 4.944304 4.308849 4.986343 4.634071 13 H 1.088831 5.924349 2.484855 4.307817 5.360073 14 H 4.088331 3.917058 5.936879 5.569272 3.890035 15 S 4.959012 2.471340 5.663586 4.073217 1.846420 16 O 4.591358 2.988828 5.911093 4.881250 2.714714 17 O 6.357326 2.840325 6.981978 5.117211 2.648260 18 H 4.851717 1.749219 4.764196 2.458695 1.102853 19 H 4.505464 2.433418 5.945618 4.960717 2.835659 11 12 13 14 15 11 C 0.000000 12 H 2.773123 0.000000 13 H 4.694359 2.484301 0.000000 14 H 1.108606 2.479618 4.780331 0.000000 15 S 2.718096 4.869705 5.969710 3.583399 0.000000 16 O 1.432760 3.788112 5.497853 1.994309 1.703686 17 O 3.669479 6.151441 7.386940 4.487320 1.457725 18 H 3.892938 5.556862 5.921961 4.984625 2.445685 19 H 1.106497 3.528884 5.411039 1.803188 3.098572 16 17 18 19 16 O 0.000000 17 O 2.591937 0.000000 18 H 3.693648 2.963777 0.000000 19 H 2.080153 3.703730 3.901607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599542 0.7258717 0.5971127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8256970703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749797546462E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990264 0.000166622 0.001082401 2 6 0.000646818 -0.000035076 -0.000208875 3 6 0.000147410 -0.000321731 -0.001058258 4 6 -0.000033723 -0.000252361 -0.000908588 5 6 0.000158485 -0.000054118 -0.000111472 6 6 0.000739042 0.000244908 0.001066274 7 1 0.000051778 -0.000131786 -0.000087587 8 1 0.000098900 0.000046914 0.000184944 9 1 0.000067246 -0.000004738 -0.000029491 10 6 0.000155583 -0.000647989 -0.001179497 11 6 0.000007985 -0.000238640 -0.000633073 12 1 -0.000006742 -0.000003370 -0.000015438 13 1 0.000060423 0.000034365 0.000178374 14 1 -0.000002725 -0.000023632 -0.000064541 15 16 -0.002026574 0.000092194 0.000160352 16 8 -0.000635277 -0.000085496 0.000002768 17 8 -0.000493987 0.001268202 0.001835607 18 1 0.000029038 -0.000040308 -0.000167955 19 1 0.000046054 -0.000013958 -0.000045947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026574 RMS 0.000574081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009176676 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 7.25928 # 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 2.865764 -1.106960 -0.317104 2 6 0 1.625713 -1.559173 0.140928 3 6 0 0.621602 -0.633529 0.452374 4 6 0 0.873733 0.749859 0.327287 5 6 0 2.125193 1.193229 -0.109042 6 6 0 3.115782 0.263715 -0.441599 7 1 0 -1.050897 -0.731902 1.823142 8 1 0 3.640200 -1.826350 -0.581389 9 1 0 1.437871 -2.626063 0.243363 10 6 0 -0.752905 -1.054065 0.807293 11 6 0 -0.275109 1.690676 0.565730 12 1 0 2.324307 2.259557 -0.209110 13 1 0 4.082929 0.608771 -0.803655 14 1 0 -0.056053 2.739554 0.280991 15 16 0 -1.828953 -0.280143 -0.477450 16 8 0 -1.354768 1.347182 -0.310510 17 8 0 -3.198581 -0.441536 -0.004600 18 1 0 -0.906466 -2.146296 0.803837 19 1 0 -0.632517 1.669147 1.612826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419193 1.400733 0.000000 4 C 2.798429 2.435535 1.411729 0.000000 5 C 2.425408 2.808502 2.431670 1.397538 0.000000 6 C 1.398842 2.425399 2.797350 2.419567 1.398520 7 H 4.479012 3.267791 2.164702 2.852613 4.186528 8 H 1.089550 2.156684 3.406380 3.887915 3.411190 9 H 2.158860 1.088133 2.163371 3.423762 3.896613 10 C 3.789700 2.521309 1.480570 2.475984 3.764764 11 C 4.297819 3.788812 2.493766 1.503938 2.542483 12 H 3.411492 3.897853 3.421507 2.161267 1.089365 13 H 2.159157 3.410298 3.886091 3.405565 2.157964 14 H 4.867278 4.618117 3.444746 2.196709 2.702051 15 S 4.769665 3.735375 2.644745 3.002169 4.235778 16 O 4.882186 4.187357 2.900215 2.393699 3.489186 17 O 6.108742 4.954200 3.852205 4.255974 5.570093 18 H 4.070189 2.682553 2.178757 3.432772 4.601818 19 H 4.865118 4.205727 2.867365 2.183230 3.285772 6 7 8 9 10 6 C 0.000000 7 H 4.845773 0.000000 8 H 2.159381 5.383862 0.000000 9 H 3.411067 3.503928 2.483951 0.000000 10 C 4.273525 1.106588 4.671641 2.754758 0.000000 11 C 3.814324 2.837573 5.386557 4.655369 2.796470 12 H 2.159600 4.946805 4.308690 4.985959 4.634911 13 H 1.088817 5.920611 2.485001 4.307753 5.361480 14 H 4.088086 3.926698 5.937463 5.569836 3.892832 15 S 4.974683 2.470260 5.684469 4.085958 1.845915 16 O 4.601837 2.994562 5.924051 4.887973 2.716194 17 O 6.368636 2.835049 7.001380 5.131308 2.648715 18 H 4.851571 1.749387 4.763757 2.457686 1.102979 19 H 4.499516 2.446286 5.940471 4.960924 2.842404 11 12 13 14 15 11 C 0.000000 12 H 2.771455 0.000000 13 H 4.694489 2.484217 0.000000 14 H 1.108696 2.477237 4.779944 0.000000 15 S 2.717864 4.875618 5.987230 3.582872 0.000000 16 O 1.432288 3.791873 5.509718 1.993799 1.703205 17 O 3.663099 6.151424 7.400137 4.480667 1.457915 18 H 3.895852 5.556572 5.921865 4.986793 2.444424 19 H 1.106623 3.522902 5.403630 1.803293 3.098458 16 17 18 19 16 O 0.000000 17 O 2.587033 0.000000 18 H 3.694203 2.968765 0.000000 19 H 2.079550 3.695367 3.909875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699694 0.7233466 0.5948567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7382998632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752818874021E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871751 0.000154788 0.000972899 2 6 0.000580859 -0.000017523 -0.000189498 3 6 0.000138427 -0.000275636 -0.000961172 4 6 0.000005163 -0.000215352 -0.000772551 5 6 0.000179149 -0.000040754 -0.000030078 6 6 0.000668084 0.000225787 0.000979833 7 1 0.000044974 -0.000125215 -0.000089849 8 1 0.000084665 0.000042724 0.000164412 9 1 0.000059867 -0.000002931 -0.000027504 10 6 0.000126643 -0.000576984 -0.001144163 11 6 0.000018742 -0.000220716 -0.000575753 12 1 -0.000001379 -0.000002037 -0.000004376 13 1 0.000053285 0.000030802 0.000160745 14 1 -0.000001206 -0.000020237 -0.000055301 15 16 -0.002031601 0.000194139 0.000135816 16 8 -0.000429656 -0.000106856 -0.000182659 17 8 -0.000427041 0.001002133 0.001826306 18 1 0.000025756 -0.000030311 -0.000164664 19 1 0.000033519 -0.000015821 -0.000042444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031601 RMS 0.000535790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009656152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 7.52833 # 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 2.875420 -1.105101 -0.306695 2 6 0 1.631677 -1.559657 0.138922 3 6 0 0.622811 -0.636214 0.441951 4 6 0 0.873601 0.747532 0.319230 5 6 0 2.127137 1.193241 -0.108908 6 6 0 3.123258 0.265985 -0.430875 7 1 0 -1.046010 -0.747549 1.814377 8 1 0 3.654399 -1.822965 -0.561566 9 1 0 1.445233 -2.626954 0.239745 10 6 0 -0.751387 -1.060287 0.794362 11 6 0 -0.274853 1.688280 0.559402 12 1 0 2.324323 2.259939 -0.209001 13 1 0 4.092998 0.613039 -0.783929 14 1 0 -0.055983 2.737090 0.273993 15 16 0 -1.837321 -0.279133 -0.477084 16 8 0 -1.357772 1.346182 -0.312765 17 8 0 -3.202519 -0.433835 0.011199 18 1 0 -0.903211 -2.152835 0.782054 19 1 0 -0.628808 1.666991 1.607780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419623 1.400851 0.000000 4 C 2.798448 2.435223 1.411634 0.000000 5 C 2.425165 2.808086 2.431738 1.397608 0.000000 6 C 1.398829 2.425376 2.797861 2.419814 1.398472 7 H 4.472628 3.261392 2.163542 2.855808 4.187428 8 H 1.089539 2.156715 3.406751 3.887942 3.411001 9 H 2.158720 1.088141 2.163402 3.423484 3.896209 10 C 3.790523 2.521501 1.480693 2.476802 3.765659 11 C 4.298526 3.789559 2.494568 1.503874 2.541900 12 H 3.411268 3.897451 3.421489 2.161248 1.089378 13 H 2.159226 3.410332 3.886595 3.405813 2.157985 14 H 4.867521 4.618277 3.445019 2.196478 2.701129 15 S 4.787607 3.748754 2.650355 3.006203 4.245040 16 O 4.891701 4.193415 2.902103 2.395167 3.494215 17 O 6.123153 4.965203 3.854822 4.255028 5.573780 18 H 4.069542 2.681630 2.178199 3.432695 4.601418 19 H 4.861000 4.204592 2.868878 2.182430 3.281263 6 7 8 9 10 6 C 0.000000 7 H 4.842644 0.000000 8 H 2.159376 5.375451 0.000000 9 H 3.410953 3.495414 2.483731 0.000000 10 C 4.274702 1.106814 4.672384 2.754485 0.000000 11 C 3.814542 2.846561 5.387433 4.656407 2.799448 12 H 2.159485 4.949564 4.308539 4.985569 4.635798 13 H 1.088802 5.917077 2.485141 4.307683 5.362750 14 H 4.087881 3.936451 5.937946 5.570260 3.895439 15 S 4.990654 2.469085 5.705221 4.098935 1.845543 16 O 4.610900 3.000940 5.935255 4.893661 2.717449 17 O 6.379704 2.828497 7.019620 5.144278 2.648365 18 H 4.851220 1.749546 4.762976 2.456436 1.103115 19 H 4.494099 2.459013 5.935631 4.960961 2.848634 11 12 13 14 15 11 C 0.000000 12 H 2.770010 0.000000 13 H 4.694551 2.484157 0.000000 14 H 1.108768 2.475240 4.779628 0.000000 15 S 2.717779 4.882421 6.004899 3.582581 0.000000 16 O 1.431928 3.795199 5.519999 1.993380 1.702533 17 O 3.657201 6.152307 7.413012 4.474876 1.458122 18 H 3.898535 5.556234 5.921526 4.988716 2.443102 19 H 1.106722 3.517565 5.396901 1.803394 3.097509 16 17 18 19 16 O 0.000000 17 O 2.583893 0.000000 18 H 3.694371 2.972540 0.000000 19 H 2.079134 3.685991 3.917676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796936 0.7208544 0.5926506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6526540045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755613323126E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763460 0.000144150 0.000869126 2 6 0.000516108 -0.000005726 -0.000184977 3 6 0.000126384 -0.000237064 -0.000874764 4 6 0.000027150 -0.000184123 -0.000658687 5 6 0.000185408 -0.000028582 0.000041858 6 6 0.000601655 0.000209234 0.000911302 7 1 0.000039290 -0.000118779 -0.000090312 8 1 0.000072709 0.000038434 0.000145052 9 1 0.000052736 -0.000001682 -0.000027666 10 6 0.000104052 -0.000520702 -0.001096408 11 6 0.000017263 -0.000202409 -0.000532685 12 1 0.000002137 -0.000000838 0.000005432 13 1 0.000046818 0.000027709 0.000147162 14 1 -0.000000651 -0.000017478 -0.000048496 15 16 -0.001976554 0.000239368 0.000119740 16 8 -0.000279037 -0.000126446 -0.000332422 17 8 -0.000344817 0.000823578 0.001805886 18 1 0.000023320 -0.000022268 -0.000159087 19 1 0.000022569 -0.000016375 -0.000040054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976554 RMS 0.000502628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010188027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.79743 # 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 2.884533 -1.103229 -0.296741 2 6 0 1.637327 -1.560035 0.136754 3 6 0 0.623981 -0.638697 0.431744 4 6 0 0.873654 0.745389 0.311858 5 6 0 2.129295 1.193354 -0.107963 6 6 0 3.130475 0.268273 -0.420104 7 1 0 -1.041525 -0.763399 1.805217 8 1 0 3.667671 -1.819616 -0.542819 9 1 0 1.452120 -2.627728 0.235736 10 6 0 -0.749987 -1.066339 0.781118 11 6 0 -0.274673 1.685923 0.553065 12 1 0 2.324816 2.260414 -0.207567 13 1 0 4.102664 0.617243 -0.764381 14 1 0 -0.055931 2.734733 0.267339 15 16 0 -1.845954 -0.277937 -0.476766 16 8 0 -1.359762 1.344949 -0.316397 17 8 0 -3.206039 -0.426898 0.027948 18 1 0 -0.900075 -2.159128 0.759575 19 1 0 -0.626250 1.664630 1.602323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420036 1.400983 0.000000 4 C 2.798467 2.434921 1.411526 0.000000 5 C 2.424937 2.807681 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798348 2.420052 1.398417 7 H 4.466279 3.254942 2.162380 2.859103 4.188465 8 H 1.089527 2.156733 3.407109 3.887963 3.410820 9 H 2.158573 1.088149 2.163441 3.423206 3.895814 10 C 3.791158 2.521549 1.480786 2.477655 3.766556 11 C 4.299084 3.790159 2.495227 1.503808 2.541386 12 H 3.411061 3.897054 3.421462 2.161244 1.089388 13 H 2.159295 3.410348 3.887073 3.406057 2.158003 14 H 4.867697 4.618356 3.445191 2.196269 2.700354 15 S 4.805312 3.762104 2.656335 3.010879 4.254799 16 O 4.899797 4.198431 2.903413 2.396314 3.498563 17 O 6.136605 4.975343 3.857067 4.254263 5.577587 18 H 4.068659 2.680528 2.177597 3.432606 4.600961 19 H 4.857271 4.203587 2.870305 2.181745 3.277225 6 7 8 9 10 6 C 0.000000 7 H 4.839626 0.000000 8 H 2.159379 5.367066 0.000000 9 H 3.410839 3.486726 2.483518 0.000000 10 C 4.275758 1.107043 4.672895 2.754025 0.000000 11 C 3.814685 2.855718 5.388121 4.657263 2.802299 12 H 2.159372 4.952474 4.308399 4.985183 4.636723 13 H 1.088788 5.913687 2.485274 4.307605 5.363883 14 H 4.087687 3.946314 5.938321 5.570566 3.897927 15 S 5.006636 2.467838 5.725487 4.111747 1.845262 16 O 4.618681 3.007931 5.944815 4.898336 2.718579 17 O 6.390260 2.820822 7.036571 5.156091 2.647327 18 H 4.850696 1.749695 4.761912 2.454957 1.103258 19 H 4.489210 2.471628 5.931219 4.961000 2.854449 11 12 13 14 15 11 C 0.000000 12 H 2.768744 0.000000 13 H 4.694553 2.484109 0.000000 14 H 1.108824 2.473553 4.779343 0.000000 15 S 2.717761 4.889889 6.022469 3.582466 0.000000 16 O 1.431659 3.798162 5.528865 1.993044 1.701723 17 O 3.651393 6.153655 7.425306 4.469497 1.458341 18 H 3.901050 5.555865 5.920987 4.990466 2.441742 19 H 1.106798 3.512755 5.390820 1.803487 3.095781 16 17 18 19 16 O 0.000000 17 O 2.582006 0.000000 18 H 3.694263 2.975461 0.000000 19 H 2.078875 3.675386 3.925090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890818 0.7184494 0.5905346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5715074472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758215053189E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666869 0.000135565 0.000772476 2 6 0.000456375 0.000002409 -0.000189600 3 6 0.000113198 -0.000205010 -0.000797767 4 6 0.000038728 -0.000158261 -0.000562455 5 6 0.000182571 -0.000017485 0.000104087 6 6 0.000540742 0.000195800 0.000854759 7 1 0.000034670 -0.000112406 -0.000089338 8 1 0.000062705 0.000034405 0.000127196 9 1 0.000046295 -0.000000755 -0.000029123 10 6 0.000086280 -0.000475080 -0.001040378 11 6 0.000009278 -0.000185530 -0.000499134 12 1 0.000004258 0.000000157 0.000013958 13 1 0.000040887 0.000025096 0.000136370 14 1 -0.000000718 -0.000015318 -0.000043442 15 16 -0.001889938 0.000246399 0.000113414 16 8 -0.000166209 -0.000146739 -0.000451899 17 8 -0.000260652 0.000708787 0.001771333 18 1 0.000021454 -0.000015893 -0.000151934 19 1 0.000013208 -0.000016142 -0.000038525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889938 RMS 0.000472860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010787799 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.06656 # 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 2.893083 -1.101338 -0.287312 2 6 0 1.642629 -1.560322 0.134332 3 6 0 0.625093 -0.641005 0.421775 4 6 0 0.873813 0.743412 0.305141 5 6 0 2.131579 1.193571 -0.106217 6 6 0 3.137398 0.270592 -0.409263 7 1 0 -1.037383 -0.779364 1.795801 8 1 0 3.680017 -1.816289 -0.525264 9 1 0 1.458504 -2.628406 0.231177 10 6 0 -0.748686 -1.072256 0.767733 11 6 0 -0.274630 1.683612 0.546686 12 1 0 2.325666 2.260994 -0.204823 13 1 0 4.111918 0.621419 -0.744913 14 1 0 -0.055956 2.732467 0.260908 15 16 0 -1.854690 -0.276691 -0.476460 16 8 0 -1.360890 1.343449 -0.321307 17 8 0 -3.209069 -0.420387 0.045485 18 1 0 -0.897022 -2.165203 0.736708 19 1 0 -0.624827 1.662161 1.596460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420431 1.401123 0.000000 4 C 2.798492 2.434634 1.411408 0.000000 5 C 2.424725 2.807288 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798805 2.420280 1.398356 7 H 4.459998 3.248513 2.161230 2.862443 4.189566 8 H 1.089514 2.156742 3.407453 3.887984 3.410648 9 H 2.158422 1.088156 2.163484 3.422936 3.895430 10 C 3.791628 2.521466 1.480856 2.478536 3.767451 11 C 4.299524 3.790650 2.495786 1.503742 2.540918 12 H 3.410871 3.896668 3.421428 2.161249 1.089396 13 H 2.159364 3.410346 3.887522 3.406292 2.158016 14 H 4.867796 4.618360 3.445289 2.196080 2.699684 15 S 4.822569 3.775184 2.662495 3.015997 4.264867 16 O 4.906570 4.202455 2.904197 2.397160 3.502294 17 O 6.149041 4.984609 3.858895 4.253443 5.581254 18 H 4.067594 2.679285 2.176970 3.432513 4.600469 19 H 4.853989 4.202805 2.871717 2.181175 3.273600 6 7 8 9 10 6 C 0.000000 7 H 4.836684 0.000000 8 H 2.159389 5.358770 0.000000 9 H 3.410724 3.477995 2.483316 0.000000 10 C 4.276706 1.107274 4.673204 2.753394 0.000000 11 C 3.814761 2.865018 5.388656 4.657982 2.805067 12 H 2.159260 4.955438 4.308269 4.984807 4.637678 13 H 1.088774 5.910391 2.485398 4.307520 5.364896 14 H 4.087478 3.956267 5.938581 5.570766 3.900342 15 S 5.022447 2.466545 5.745061 4.124144 1.845044 16 O 4.625295 3.015484 5.952839 4.902026 2.719639 17 O 6.400148 2.812240 7.052220 5.166824 2.645763 18 H 4.850041 1.749837 4.760630 2.453288 1.103403 19 H 4.484833 2.484146 5.927310 4.961172 2.859924 11 12 13 14 15 11 C 0.000000 12 H 2.767612 0.000000 13 H 4.694496 2.484069 0.000000 14 H 1.108866 2.472108 4.779056 0.000000 15 S 2.717757 4.897857 6.039792 3.582483 0.000000 16 O 1.431462 3.800809 5.536461 1.992786 1.700813 17 O 3.645401 6.155140 7.436864 4.464193 1.458568 18 H 3.903442 5.555485 5.920300 4.992089 2.440365 19 H 1.106853 3.508365 5.385343 1.803571 3.093333 16 17 18 19 16 O 0.000000 17 O 2.580973 0.000000 18 H 3.693943 2.977874 0.000000 19 H 2.078749 3.663446 3.932172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981224 0.7161601 0.5885313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4964362502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760648848826E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 0.000582009 0.000129069 0.000683667 2 6 0.000403074 0.000008213 -0.000198886 3 6 0.000100125 -0.000178372 -0.000729003 4 6 0.000044016 -0.000136914 -0.000480459 5 6 0.000174196 -0.000007509 0.000156937 6 6 0.000485600 0.000184910 0.000806139 7 1 0.000030944 -0.000106155 -0.000087317 8 1 0.000054347 0.000030781 0.000110982 9 1 0.000040703 0.000000026 -0.000031188 10 6 0.000072071 -0.000437218 -0.000980005 11 6 -0.000001664 -0.000170732 -0.000471828 12 1 0.000005371 0.000000927 0.000021258 13 1 0.000035440 0.000022879 0.000127458 14 1 -0.000001151 -0.000013663 -0.000039619 15 16 -0.001788872 0.000229911 0.000115098 16 8 -0.000080028 -0.000167856 -0.000545673 17 8 -0.000181473 0.000638061 0.001723938 18 1 0.000019970 -0.000010876 -0.000143886 19 1 0.000005323 -0.000015482 -0.000037616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788872 RMS 0.000445750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011436619 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.33572 # 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 2.901076 -1.099419 -0.278449 2 6 0 1.647578 -1.560529 0.131604 3 6 0 0.626137 -0.643163 0.412056 4 6 0 0.874025 0.741579 0.299046 5 6 0 2.133923 1.193893 -0.103700 6 6 0 3.144011 0.272956 -0.398347 7 1 0 -1.033525 -0.795373 1.786241 8 1 0 3.691470 -1.812969 -0.508956 9 1 0 1.464396 -2.629004 0.225974 10 6 0 -0.747468 -1.078067 0.754338 11 6 0 -0.274762 1.681343 0.540243 12 1 0 2.326773 2.261683 -0.200808 13 1 0 4.120759 0.625598 -0.725467 14 1 0 -0.056103 2.730273 0.254606 15 16 0 -1.863422 -0.275492 -0.476134 16 8 0 -1.361274 1.341654 -0.327391 17 8 0 -3.211581 -0.414037 0.063651 18 1 0 -0.894025 -2.171085 0.713688 19 1 0 -0.624495 1.659649 1.590207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420808 1.401270 0.000000 4 C 2.798519 2.434363 1.411287 0.000000 5 C 2.424529 2.806910 2.431912 1.397904 0.000000 6 C 1.398859 2.425248 2.799235 2.420495 1.398291 7 H 4.453815 3.242160 2.160100 2.865785 4.190678 8 H 1.089501 2.156742 3.407782 3.888005 3.410485 9 H 2.158268 1.088164 2.163532 3.422676 3.895060 10 C 3.791962 2.521272 1.480908 2.479444 3.768348 11 C 4.299865 3.791058 2.496273 1.503677 2.540480 12 H 3.410697 3.896294 3.421388 2.161260 1.089402 13 H 2.159430 3.410329 3.887942 3.406517 2.158024 14 H 4.867812 4.618294 3.445331 2.195909 2.699085 15 S 4.839253 3.787847 2.668701 3.021416 4.275110 16 O 4.912113 4.205536 2.904493 2.397723 3.505463 17 O 6.160467 4.993044 3.860306 4.252416 5.584609 18 H 4.066398 2.677937 2.176332 3.432425 4.599964 19 H 4.851183 4.202308 2.873162 2.180714 3.270340 6 7 8 9 10 6 C 0.000000 7 H 4.833793 0.000000 8 H 2.159405 5.350609 0.000000 9 H 3.410609 3.469329 2.483122 0.000000 10 C 4.277564 1.107505 4.673346 2.752620 0.000000 11 C 3.814776 2.874432 5.389067 4.658598 2.807781 12 H 2.159151 4.958383 4.308149 4.984442 4.638663 13 H 1.088761 5.907155 2.485513 4.307428 5.365811 14 H 4.087234 3.966288 5.938719 5.570869 3.902713 15 S 5.037978 2.465228 5.763831 4.135982 1.844869 16 O 4.630846 3.023533 5.959433 4.904768 2.720652 17 O 6.409286 2.802974 7.066612 5.176600 2.643830 18 H 4.849298 1.749975 4.759188 2.451470 1.103548 19 H 4.480949 2.496571 5.923945 4.961567 2.865115 11 12 13 14 15 11 C 0.000000 12 H 2.766576 0.000000 13 H 4.694382 2.484034 0.000000 14 H 1.108897 2.470846 4.778742 0.000000 15 S 2.717732 4.906200 6.056777 3.582597 0.000000 16 O 1.431323 3.803178 5.542912 1.992599 1.699835 17 O 3.639047 6.156524 7.447601 4.458720 1.458800 18 H 3.905735 5.555112 5.919515 4.993613 2.438992 19 H 1.106891 3.504307 5.380432 1.803644 3.090222 16 17 18 19 16 O 0.000000 17 O 2.580505 0.000000 18 H 3.693440 2.980072 0.000000 19 H 2.078736 3.650145 3.938965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068178 0.7139993 0.5866523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4282255273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762934058681E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508133 0.000124191 0.000603107 2 6 0.000356461 0.000012480 -0.000209685 3 6 0.000087783 -0.000156086 -0.000667456 4 6 0.000045450 -0.000119319 -0.000410292 5 6 0.000162645 0.000001234 0.000200910 6 6 0.000435946 0.000175797 0.000762857 7 1 0.000027930 -0.000100096 -0.000084612 8 1 0.000047354 0.000027605 0.000096447 9 1 0.000035948 0.000000749 -0.000033389 10 6 0.000060512 -0.000405130 -0.000918468 11 6 -0.000013516 -0.000158046 -0.000448662 12 1 0.000005765 0.000001449 0.000027383 13 1 0.000030472 0.000020958 0.000119810 14 1 -0.000001783 -0.000012407 -0.000036655 15 16 -0.001683184 0.000200841 0.000122167 16 8 -0.000013465 -0.000188909 -0.000617417 17 8 -0.000109974 0.000596231 0.001666575 18 1 0.000018735 -0.000006932 -0.000135482 19 1 -0.000001213 -0.000014608 -0.000037136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683184 RMS 0.000420940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012115615 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.60488 # 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 2.908533 -1.097464 -0.270166 2 6 0 1.652187 -1.560664 0.128543 3 6 0 0.627106 -0.645193 0.402591 4 6 0 0.874255 0.739872 0.293535 5 6 0 2.136276 1.194317 -0.100454 6 6 0 3.150306 0.275374 -0.387360 7 1 0 -1.029901 -0.811374 1.776622 8 1 0 3.702084 -1.809645 -0.493907 9 1 0 1.469830 -2.629533 0.220087 10 6 0 -0.746322 -1.083791 0.741030 11 6 0 -0.275088 1.679112 0.533728 12 1 0 2.328054 2.262482 -0.195589 13 1 0 4.129187 0.629801 -0.706022 14 1 0 -0.056398 2.728132 0.248366 15 16 0 -1.872079 -0.274404 -0.475762 16 8 0 -1.361013 1.339543 -0.334538 17 8 0 -3.213568 -0.407657 0.082300 18 1 0 -0.891065 -2.176790 0.690688 19 1 0 -0.625191 1.657142 1.583586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421169 1.401420 0.000000 4 C 2.798545 2.434105 1.411163 0.000000 5 C 2.424344 2.806546 2.431963 1.398014 0.000000 6 C 1.398882 2.425190 2.799643 2.420699 1.398223 7 H 4.447747 3.235923 2.158993 2.869098 4.191764 8 H 1.089488 2.156737 3.408099 3.888022 3.410330 9 H 2.158113 1.088171 2.163584 3.422425 3.894705 10 C 3.792185 2.520990 1.480950 2.480376 3.769249 11 C 4.300124 3.791400 2.496707 1.503614 2.540056 12 H 3.410536 3.895934 3.421347 2.161276 1.089406 13 H 2.159493 3.410303 3.888342 3.406730 2.158028 14 H 4.867738 4.618158 3.445328 2.195753 2.698533 15 S 4.855301 3.800013 2.674867 3.027032 4.285429 16 O 4.916521 4.207733 2.904334 2.398021 3.508121 17 O 6.170915 5.000713 3.861320 4.251087 5.587535 18 H 4.065112 2.676518 2.175692 3.432347 4.599463 19 H 4.848862 4.202127 2.874673 2.180356 3.267399 6 7 8 9 10 6 C 0.000000 7 H 4.830938 0.000000 8 H 2.159425 5.342614 0.000000 9 H 3.410494 3.460804 2.482934 0.000000 10 C 4.278352 1.107736 4.673355 2.751732 0.000000 11 C 3.814735 2.883930 5.389374 4.659135 2.810457 12 H 2.159044 4.961257 4.308035 4.984089 4.639675 13 H 1.088748 5.903956 2.485620 4.307333 5.366651 14 H 4.086944 3.976352 5.938735 5.570884 3.905056 15 S 5.053159 2.463906 5.781746 4.147191 1.844727 16 O 4.635433 3.032008 5.964707 4.906613 2.721624 17 O 6.417632 2.793227 7.079818 5.185551 2.641664 18 H 4.848502 1.750111 4.757633 2.449544 1.103690 19 H 4.477531 2.508909 5.921140 4.962240 2.870067 11 12 13 14 15 11 C 0.000000 12 H 2.765605 0.000000 13 H 4.694217 2.484002 0.000000 14 H 1.108918 2.469724 4.778385 0.000000 15 S 2.717660 4.914815 6.073368 3.582775 0.000000 16 O 1.431232 3.805304 5.548336 1.992480 1.698811 17 O 3.632226 6.157633 7.457468 4.452918 1.459035 18 H 3.907947 5.554759 5.918672 4.995055 2.437636 19 H 1.106913 3.500508 5.376043 1.803706 3.086505 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 3.692768 2.982279 0.000000 19 H 2.078822 3.635513 3.945503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151744 0.7119709 0.5849021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3671572734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765086467420E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444181 0.000120415 0.000530899 2 6 0.000316124 0.000015685 -0.000219909 3 6 0.000076489 -0.000137338 -0.000612267 4 6 0.000044458 -0.000104791 -0.000350254 5 6 0.000149381 0.000008616 0.000236535 6 6 0.000391322 0.000167720 0.000723328 7 1 0.000025462 -0.000094305 -0.000081513 8 1 0.000041484 0.000024863 0.000083571 9 1 0.000031949 0.000001460 -0.000035413 10 6 0.000050910 -0.000377452 -0.000858123 11 6 -0.000025100 -0.000147195 -0.000428345 12 1 0.000005656 0.000001724 0.000032398 13 1 0.000025969 0.000019249 0.000113031 14 1 -0.000002496 -0.000011450 -0.000034309 15 16 -0.001578251 0.000166721 0.000132179 16 8 0.000037883 -0.000208746 -0.000669975 17 8 -0.000046555 0.000572276 0.001602231 18 1 0.000017661 -0.000003815 -0.000127121 19 1 -0.000006527 -0.000013639 -0.000036942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602231 RMS 0.000398161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012808133 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.87405 # 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 2.915487 -1.095471 -0.262459 2 6 0 1.656476 -1.560732 0.125149 3 6 0 0.628000 -0.647115 0.393379 4 6 0 0.874475 0.738272 0.288567 5 6 0 2.138597 1.194836 -0.096533 6 6 0 3.156282 0.277848 -0.376316 7 1 0 -1.026471 -0.827329 1.767002 8 1 0 3.711919 -1.806308 -0.480087 9 1 0 1.474849 -2.630000 0.213520 10 6 0 -0.745239 -1.089444 0.727871 11 6 0 -0.275612 1.676914 0.527137 12 1 0 2.329438 2.263385 -0.189249 13 1 0 4.137207 0.634039 -0.686574 14 1 0 -0.056854 2.726029 0.242134 15 16 0 -1.880614 -0.273463 -0.475326 16 8 0 -1.360198 1.337108 -0.342626 17 8 0 -3.215035 -0.401122 0.101302 18 1 0 -0.888132 -2.182335 0.667822 19 1 0 -0.626831 1.654677 1.576625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421517 1.401572 0.000000 4 C 2.798566 2.433855 1.411041 0.000000 5 C 2.424169 2.806196 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800035 2.420889 1.398152 7 H 4.441807 3.229825 2.157914 2.872364 4.192800 8 H 1.089475 2.156726 3.408406 3.888034 3.410179 9 H 2.157956 1.088178 2.163639 3.422183 3.894362 10 C 3.792322 2.520639 1.480988 2.481332 3.770157 11 C 4.300313 3.791690 2.497102 1.503551 2.539639 12 H 3.410384 3.895586 3.421310 2.161294 1.089410 13 H 2.159555 3.410270 3.888726 3.406932 2.158028 14 H 4.867575 4.617955 3.445288 2.195611 2.698009 15 S 4.870688 3.811645 2.680935 3.032764 4.295747 16 O 4.919894 4.209111 2.903753 2.398077 3.510324 17 O 6.180432 5.007682 3.861960 4.249397 5.589954 18 H 4.063768 2.675054 2.175057 3.432283 4.598979 19 H 4.847016 4.202277 2.876269 2.180095 3.264737 6 7 8 9 10 6 C 0.000000 7 H 4.828111 0.000000 8 H 2.159446 5.334806 0.000000 9 H 3.410381 3.452468 2.482748 0.000000 10 C 4.279087 1.107966 4.673256 2.750757 0.000000 11 C 3.814644 2.893491 5.389596 4.659611 2.813109 12 H 2.158940 4.964027 4.307928 4.983749 4.640712 13 H 1.088736 5.900780 2.485719 4.307234 5.367432 14 H 4.086602 3.986444 5.938631 5.570815 3.907384 15 S 5.067946 2.462592 5.798799 4.157753 1.844610 16 O 4.639156 3.040837 5.968781 4.907620 2.722553 17 O 6.425169 2.783167 7.091915 5.193794 2.639369 18 H 4.847680 1.750250 4.756002 2.447544 1.103828 19 H 4.474549 2.521172 5.918889 4.963222 2.874822 11 12 13 14 15 11 C 0.000000 12 H 2.764678 0.000000 13 H 4.694002 2.483975 0.000000 14 H 1.108929 2.468708 4.777978 0.000000 15 S 2.717524 4.923614 6.089529 3.582989 0.000000 16 O 1.431183 3.807221 5.552844 1.992424 1.697758 17 O 3.624883 6.158343 7.466443 4.446686 1.459272 18 H 3.910087 5.554435 5.917802 4.996426 2.436309 19 H 1.106921 3.496908 5.372136 1.803756 3.082239 16 17 18 19 16 O 0.000000 17 O 2.580491 0.000000 18 H 3.691928 2.984652 0.000000 19 H 2.078991 3.619625 3.951818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231984 0.7100736 0.5832805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131968972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767119071539E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389019 0.000117308 0.000466936 2 6 0.000281372 0.000018100 -0.000228276 3 6 0.000066331 -0.000121516 -0.000562788 4 6 0.000041898 -0.000092726 -0.000299077 5 6 0.000135310 0.000014552 0.000264396 6 6 0.000351231 0.000160098 0.000686556 7 1 0.000023408 -0.000088847 -0.000078253 8 1 0.000036534 0.000022522 0.000072292 9 1 0.000028604 0.000002175 -0.000037066 10 6 0.000042831 -0.000353234 -0.000800444 11 6 -0.000035700 -0.000137795 -0.000410065 12 1 0.000005203 0.000001771 0.000036359 13 1 0.000021899 0.000017680 0.000106873 14 1 -0.000003206 -0.000010717 -0.000032424 15 16 -0.001476669 0.000132420 0.000143148 16 8 0.000076852 -0.000226337 -0.000705648 17 8 0.000009127 0.000558492 0.001533454 18 1 0.000016693 -0.000001316 -0.000119061 19 1 -0.000010739 -0.000012628 -0.000036912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533454 RMS 0.000377125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013508640 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 9.14323 # 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 2.921974 -1.093439 -0.255301 2 6 0 1.660473 -1.560740 0.121438 3 6 0 0.628818 -0.648946 0.384415 4 6 0 0.874665 0.736763 0.284095 5 6 0 2.140856 1.195438 -0.091998 6 6 0 3.161946 0.280374 -0.365230 7 1 0 -1.023203 -0.843220 1.757418 8 1 0 3.721045 -1.802957 -0.467434 9 1 0 1.479502 -2.630409 0.206309 10 6 0 -0.744213 -1.095039 0.714900 11 6 0 -0.276331 1.674745 0.520470 12 1 0 2.330868 2.264379 -0.181889 13 1 0 4.144828 0.638311 -0.667131 14 1 0 -0.057474 2.723953 0.235868 15 16 0 -1.888998 -0.272684 -0.474815 16 8 0 -1.358914 1.334355 -0.351532 17 8 0 -3.215989 -0.394353 0.120551 18 1 0 -0.885219 -2.187733 0.645157 19 1 0 -0.629322 1.652284 1.569355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421854 1.401726 0.000000 4 C 2.798582 2.433613 1.410920 0.000000 5 C 2.423999 2.805858 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800418 2.421067 1.398078 7 H 4.435997 3.223876 2.156862 2.875575 4.193774 8 H 1.089463 2.156710 3.408703 3.888039 3.410033 9 H 2.157797 1.088185 2.163696 3.421948 3.894032 10 C 3.792390 2.520235 1.481025 2.482309 3.771074 11 C 4.300444 3.791939 2.497468 1.503488 2.539221 12 H 3.410240 3.895250 3.421277 2.161314 1.089413 13 H 2.159614 3.410233 3.889101 3.407123 2.158025 14 H 4.867324 4.617686 3.445216 2.195480 2.697501 15 S 4.885415 3.822740 2.686866 3.038546 4.306002 16 O 4.922342 4.209747 2.902789 2.397919 3.512129 17 O 6.189069 5.014014 3.862251 4.247308 5.591816 18 H 4.062391 2.673565 2.174433 3.432235 4.598519 19 H 4.845624 4.202755 2.877962 2.179920 3.262314 6 7 8 9 10 6 C 0.000000 7 H 4.825305 0.000000 8 H 2.159469 5.327190 0.000000 9 H 3.410269 3.444345 2.482564 0.000000 10 C 4.279780 1.108193 4.673071 2.749715 0.000000 11 C 3.814509 2.903104 5.389748 4.660043 2.815746 12 H 2.158838 4.966677 4.307825 4.983420 4.641772 13 H 1.088724 5.897620 2.485812 4.307133 5.368169 14 H 4.086204 3.996558 5.938413 5.570670 3.909704 15 S 5.082314 2.461296 5.815013 4.167683 1.844511 16 O 4.642116 3.049952 5.971779 4.907866 2.723434 17 O 6.431897 2.772927 7.102981 5.201436 2.637023 18 H 4.846853 1.750394 4.754322 2.445496 1.103960 19 H 4.471965 2.533388 5.917170 4.964524 2.879424 11 12 13 14 15 11 C 0.000000 12 H 2.763776 0.000000 13 H 4.693744 2.483951 0.000000 14 H 1.108933 2.467773 4.777515 0.000000 15 S 2.717309 4.932521 6.105240 3.583208 0.000000 16 O 1.431168 3.808965 5.556551 1.992428 1.696691 17 O 3.617001 6.158567 7.474521 4.439971 1.459510 18 H 3.912165 5.554145 5.916925 4.997733 2.435020 19 H 1.106918 3.493457 5.368661 1.803794 3.077486 16 17 18 19 16 O 0.000000 17 O 2.580701 0.000000 18 H 3.690919 2.987292 0.000000 19 H 2.079229 3.602583 3.957949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308958 0.7083031 0.5817845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660956019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769042384811E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341519 0.000114488 0.000410924 2 6 0.000251516 0.000019914 -0.000234116 3 6 0.000057301 -0.000108128 -0.000518380 4 6 0.000038338 -0.000082670 -0.000255780 5 6 0.000121039 0.000019016 0.000285072 6 6 0.000315178 0.000152589 0.000651902 7 1 0.000021680 -0.000083756 -0.000075010 8 1 0.000032325 0.000020537 0.000062524 9 1 0.000025808 0.000002888 -0.000038251 10 6 0.000035929 -0.000331786 -0.000746308 11 6 -0.000044916 -0.000129477 -0.000393289 12 1 0.000004519 0.000001618 0.000039328 13 1 0.000018227 0.000016209 0.000101179 14 1 -0.000003858 -0.000010146 -0.000030899 15 16 -0.001379986 0.000100778 0.000154022 16 8 0.000105422 -0.000240939 -0.000726413 17 8 0.000058119 0.000549715 0.001461891 18 1 0.000015798 0.000000746 -0.000111454 19 1 -0.000013957 -0.000011597 -0.000036942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461891 RMS 0.000357536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014230856 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.41243 # 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 2.928035 -1.091372 -0.248654 2 6 0 1.664206 -1.560694 0.117437 3 6 0 0.629563 -0.650700 0.375685 4 6 0 0.874810 0.735328 0.280065 5 6 0 2.143029 1.196112 -0.086919 6 6 0 3.167307 0.282946 -0.354116 7 1 0 -1.020069 -0.859047 1.747888 8 1 0 3.729534 -1.799589 -0.455858 9 1 0 1.483836 -2.630766 0.198512 10 6 0 -0.743239 -1.100590 0.702128 11 6 0 -0.277234 1.672604 0.513726 12 1 0 2.332294 2.265451 -0.173618 13 1 0 4.152060 0.642614 -0.647703 14 1 0 -0.058255 2.721892 0.229526 15 16 0 -1.897212 -0.272067 -0.474225 16 8 0 -1.357243 1.331297 -0.361130 17 8 0 -3.216441 -0.387311 0.139957 18 1 0 -0.882324 -2.192997 0.622717 19 1 0 -0.632558 1.649991 1.561807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422182 1.401879 0.000000 4 C 2.798591 2.433375 1.410803 0.000000 5 C 2.423834 2.805532 2.432138 1.398348 0.000000 6 C 1.398972 2.425012 2.800794 2.421235 1.398002 7 H 4.430314 3.218076 2.155837 2.878733 4.194685 8 H 1.089452 2.156691 3.408992 3.888038 3.409888 9 H 2.157638 1.088191 2.163754 3.421718 3.893712 10 C 3.792403 2.519791 1.481064 2.483307 3.771999 11 C 4.300527 3.792156 2.497815 1.503425 2.538797 12 H 3.410102 3.894924 3.421252 2.161333 1.089415 13 H 2.159672 3.410194 3.889470 3.407304 2.158019 14 H 4.866987 4.617356 3.445117 2.195358 2.696997 15 S 4.899505 3.833317 2.692638 3.044323 4.316144 16 O 4.923981 4.209726 2.901484 2.397576 3.513598 17 O 6.196879 5.019765 3.862213 4.244795 5.593087 18 H 4.060998 2.672065 2.173823 3.432204 4.598087 19 H 4.844652 4.203549 2.879759 2.179822 3.260089 6 7 8 9 10 6 C 0.000000 7 H 4.822518 0.000000 8 H 2.159491 5.319760 0.000000 9 H 3.410159 3.436436 2.482380 0.000000 10 C 4.280443 1.108418 4.672818 2.748623 0.000000 11 C 3.814336 2.912768 5.389843 4.660442 2.818380 12 H 2.158738 4.969206 4.307724 4.983101 4.642851 13 H 1.088712 5.894469 2.485898 4.307031 5.368870 14 H 4.085749 4.006699 5.938087 5.570453 3.912023 15 S 5.096255 2.460023 5.830431 4.177023 1.844427 16 O 4.644421 3.059290 5.973837 4.907431 2.724261 17 O 6.437825 2.762612 7.113093 5.208563 2.634679 18 H 4.846030 1.750545 4.752613 2.443421 1.104085 19 H 4.469736 2.545597 5.915946 4.966143 2.883920 11 12 13 14 15 11 C 0.000000 12 H 2.762887 0.000000 13 H 4.693447 2.483930 0.000000 14 H 1.108930 2.466898 4.776995 0.000000 15 S 2.717006 4.941465 6.120493 3.583409 0.000000 16 O 1.431182 3.810576 5.559572 1.992486 1.695622 17 O 3.608586 6.158241 7.481709 4.432754 1.459749 18 H 3.914191 5.553889 5.916053 4.998982 2.433773 19 H 1.106906 3.490105 5.365568 1.803820 3.072309 16 17 18 19 16 O 0.000000 17 O 2.580953 0.000000 18 H 3.689737 2.990261 0.000000 19 H 2.079524 3.584509 3.963941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382726 0.7066533 0.5804086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254663382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770864630679E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300593 0.000111640 0.000362383 2 6 0.000225923 0.000021264 -0.000237160 3 6 0.000049342 -0.000096727 -0.000478472 4 6 0.000034187 -0.000074306 -0.000219475 5 6 0.000106991 0.000022055 0.000299116 6 6 0.000282684 0.000145035 0.000618950 7 1 0.000020207 -0.000079031 -0.000071907 8 1 0.000028712 0.000018858 0.000054160 9 1 0.000023468 0.000003581 -0.000038935 10 6 0.000029946 -0.000312568 -0.000696065 11 6 -0.000052534 -0.000121917 -0.000377635 12 1 0.000003690 0.000001298 0.000041388 13 1 0.000014914 0.000014808 0.000095846 14 1 -0.000004416 -0.000009679 -0.000029658 15 16 -0.001288471 0.000073231 0.000164034 16 8 0.000125117 -0.000252052 -0.000734064 17 8 0.000100975 0.000542545 0.001388791 18 1 0.000014957 0.000002518 -0.000104366 19 1 -0.000016285 -0.000010552 -0.000036930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388791 RMS 0.000339071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014982317 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.68163 # 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 2.933712 -1.089273 -0.242467 2 6 0 1.667706 -1.560600 0.113179 3 6 0 0.630237 -0.652391 0.367169 4 6 0 0.874896 0.733954 0.276419 5 6 0 2.145097 1.196841 -0.081364 6 6 0 3.172377 0.285553 -0.342984 7 1 0 -1.017047 -0.874821 1.738414 8 1 0 3.737458 -1.796206 -0.445248 9 1 0 1.487902 -2.631073 0.190199 10 6 0 -0.742311 -1.106109 0.689552 11 6 0 -0.278307 1.670490 0.506902 12 1 0 2.333678 2.266582 -0.164551 13 1 0 4.158921 0.646938 -0.628295 14 1 0 -0.059185 2.719839 0.223072 15 16 0 -1.905248 -0.271601 -0.473555 16 8 0 -1.355264 1.327959 -0.371296 17 8 0 -3.216402 -0.379982 0.159450 18 1 0 -0.879446 -2.198139 0.600495 19 1 0 -0.636429 1.647820 1.554008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422503 1.402033 0.000000 4 C 2.798593 2.433140 1.410690 0.000000 5 C 2.423672 2.805215 2.432209 1.398458 0.000000 6 C 1.399004 2.424954 2.801167 2.421393 1.397925 7 H 4.424746 3.212410 2.154839 2.881846 4.195537 8 H 1.089441 2.156670 3.409275 3.888030 3.409745 9 H 2.157479 1.088198 2.163814 3.421493 3.893402 10 C 3.792373 2.519316 1.481108 2.484325 3.772933 11 C 4.300572 3.792351 2.498150 1.503363 2.538363 12 H 3.409966 3.894608 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889835 3.407477 2.158012 14 H 4.866569 4.616967 3.444996 2.195243 2.696490 15 S 4.912996 3.843407 2.698241 3.050050 4.326133 16 O 4.924929 4.209138 2.899885 2.397080 3.514795 17 O 6.203913 5.024989 3.861863 4.241846 5.593750 18 H 4.059599 2.670565 2.173228 3.432188 4.597683 19 H 4.844060 4.204639 2.881666 2.179791 3.258023 6 7 8 9 10 6 C 0.000000 7 H 4.819747 0.000000 8 H 2.159513 5.312499 0.000000 9 H 3.410051 3.428726 2.482196 0.000000 10 C 4.281080 1.108641 4.672509 2.747493 0.000000 11 C 3.814129 2.922494 5.389893 4.660820 2.821022 12 H 2.158640 4.971624 4.307625 4.982791 4.643947 13 H 1.088701 5.891325 2.485978 4.306928 5.369541 14 H 4.085237 4.016882 5.937661 5.570172 3.914351 15 S 5.109770 2.458776 5.845114 4.185827 1.844354 16 O 4.646176 3.068796 5.975090 4.906405 2.725032 17 O 6.442971 2.752300 7.122326 5.215250 2.632374 18 H 4.845220 1.750704 4.750887 2.441334 1.104204 19 H 4.467813 2.557850 5.915170 4.968067 2.888360 11 12 13 14 15 11 C 0.000000 12 H 2.761999 0.000000 13 H 4.693115 2.483912 0.000000 14 H 1.108921 2.466066 4.776417 0.000000 15 S 2.716606 4.950388 6.135292 3.583567 0.000000 16 O 1.431222 3.812093 5.562021 1.992592 1.694559 17 O 3.599662 6.157326 7.488024 4.425038 1.459989 18 H 3.916175 5.553665 5.915195 5.000179 2.432572 19 H 1.106886 3.486810 5.362797 1.803837 3.066772 16 17 18 19 16 O 0.000000 17 O 2.581199 0.000000 18 H 3.688381 2.993590 0.000000 19 H 2.079863 3.565535 3.969843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453355 0.7051167 0.5791457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1908264275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772591962530E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265302 0.000108616 0.000320709 2 6 0.000203930 0.000022246 -0.000237374 3 6 0.000042377 -0.000087033 -0.000442536 4 6 0.000029798 -0.000067264 -0.000189372 5 6 0.000093367 0.000023778 0.000307183 6 6 0.000253376 0.000137292 0.000587340 7 1 0.000018947 -0.000074661 -0.000069035 8 1 0.000025580 0.000017430 0.000047073 9 1 0.000021504 0.000004240 -0.000039118 10 6 0.000024710 -0.000295141 -0.000649694 11 6 -0.000058443 -0.000114863 -0.000362774 12 1 0.000002778 0.000000852 0.000042615 13 1 0.000011909 0.000013455 0.000090799 14 1 -0.000004856 -0.000009279 -0.000028637 15 16 -0.001202200 0.000050327 0.000172909 16 8 0.000137184 -0.000259470 -0.000730310 17 8 0.000138406 0.000534849 0.001314822 18 1 0.000014158 0.000004124 -0.000097803 19 1 -0.000017826 -0.000009498 -0.000036797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314822 RMS 0.000321444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015790270 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.95084 # 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 2.939049 -1.087148 -0.236682 2 6 0 1.671004 -1.560463 0.108702 3 6 0 0.630844 -0.654030 0.358844 4 6 0 0.874915 0.732626 0.273099 5 6 0 2.147047 1.197612 -0.075404 6 6 0 3.177174 0.288186 -0.331839 7 1 0 -1.014117 -0.890567 1.728986 8 1 0 3.744890 -1.792810 -0.435483 9 1 0 1.491745 -2.631333 0.181441 10 6 0 -0.741427 -1.111609 0.677151 11 6 0 -0.279532 1.668405 0.499995 12 1 0 2.334987 2.267754 -0.154803 13 1 0 4.165429 0.651273 -0.608905 14 1 0 -0.060249 2.717789 0.216470 15 16 0 -1.913106 -0.271268 -0.472803 16 8 0 -1.353053 1.324368 -0.381913 17 8 0 -3.215884 -0.372369 0.178977 18 1 0 -0.876583 -2.203171 0.578457 19 1 0 -0.640826 1.645796 1.545986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422819 1.402185 0.000000 4 C 2.798589 2.432908 1.410581 0.000000 5 C 2.423511 2.804905 2.432287 1.398565 0.000000 6 C 1.399036 2.424898 2.801537 2.421543 1.397847 7 H 4.419277 3.206860 2.153865 2.884927 4.196340 8 H 1.089431 2.156647 3.409553 3.888016 3.409602 9 H 2.157319 1.088204 2.163874 3.421272 3.893098 10 C 3.792307 2.518815 1.481157 2.485362 3.773874 11 C 4.300585 3.792531 2.498482 1.503301 2.537915 12 H 3.409833 3.894298 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890198 3.407643 2.158003 14 H 4.866074 4.616523 3.444857 2.195132 2.695974 15 S 4.925934 3.853053 2.703669 3.055689 4.335940 16 O 4.925306 4.208072 2.898038 2.396464 3.515780 17 O 6.210225 5.029730 3.861218 4.238457 5.593798 18 H 4.058203 2.669072 2.172649 3.432185 4.597303 19 H 4.843799 4.206000 2.883687 2.179814 3.256073 6 7 8 9 10 6 C 0.000000 7 H 4.816988 0.000000 8 H 2.159534 5.305385 0.000000 9 H 3.409944 3.421185 2.482011 0.000000 10 C 4.281696 1.108862 4.672155 2.746334 0.000000 11 C 3.813892 2.932298 5.389908 4.661186 2.823687 12 H 2.158544 4.973947 4.307527 4.982487 4.645058 13 H 1.088689 5.888182 2.486055 4.306824 5.370189 14 H 4.084668 4.027133 5.937139 5.569831 3.916697 15 S 5.122871 2.457557 5.859130 4.194157 1.844288 16 O 4.647487 3.078426 5.975675 4.904877 2.725745 17 O 6.447361 2.742050 7.130750 5.221561 2.630132 18 H 4.844424 1.750874 4.749156 2.439246 1.104317 19 H 4.466145 2.570208 5.914789 4.970279 2.892797 11 12 13 14 15 11 C 0.000000 12 H 2.761103 0.000000 13 H 4.692749 2.483896 0.000000 14 H 1.108908 2.465264 4.775780 0.000000 15 S 2.716107 4.959240 6.149650 3.583663 0.000000 16 O 1.431282 3.813554 5.564011 1.992743 1.693511 17 O 3.590262 6.155797 7.493490 4.416845 1.460229 18 H 3.918128 5.553470 5.914352 5.001328 2.431414 19 H 1.106861 3.483529 5.360291 1.803844 3.060938 16 17 18 19 16 O 0.000000 17 O 2.581406 0.000000 18 H 3.686851 2.997291 0.000000 19 H 2.080234 3.545790 3.975706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520918 0.7036853 0.5779876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1616390051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774228756141E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234744 0.000105258 0.000285218 2 6 0.000185031 0.000022926 -0.000234905 3 6 0.000036296 -0.000078712 -0.000410050 4 6 0.000025409 -0.000061311 -0.000164687 5 6 0.000080361 0.000024320 0.000309890 6 6 0.000226871 0.000129372 0.000556803 7 1 0.000017867 -0.000070614 -0.000066443 8 1 0.000022833 0.000016201 0.000041124 9 1 0.000019849 0.000004848 -0.000038828 10 6 0.000020083 -0.000279124 -0.000606944 11 6 -0.000062641 -0.000108134 -0.000348410 12 1 0.000001830 0.000000316 0.000043087 13 1 0.000009170 0.000012136 0.000085981 14 1 -0.000005166 -0.000008915 -0.000027777 15 16 -0.001120926 0.000032058 0.000180559 16 8 0.000142755 -0.000263170 -0.000716806 17 8 0.000170922 0.000525325 0.001240394 18 1 0.000013394 0.000005659 -0.000091730 19 1 -0.000018684 -0.000008440 -0.000036476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240394 RMS 0.000304407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016680429 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.22005 # 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 2.944087 -1.085002 -0.231236 2 6 0 1.674129 -1.560289 0.104043 3 6 0 0.631389 -0.655628 0.350681 4 6 0 0.874860 0.731334 0.270044 5 6 0 2.148869 1.198410 -0.069106 6 6 0 3.181714 0.290834 -0.320683 7 1 0 -1.011259 -0.906317 1.719585 8 1 0 3.751897 -1.789403 -0.426434 9 1 0 1.495407 -2.631550 0.172312 10 6 0 -0.740581 -1.117101 0.664898 11 6 0 -0.280890 1.666351 0.493001 12 1 0 2.336196 2.268952 -0.144483 13 1 0 4.171605 0.655608 -0.589527 14 1 0 -0.061429 2.715736 0.209687 15 16 0 -1.920791 -0.271050 -0.471972 16 8 0 -1.350677 1.320556 -0.392872 17 8 0 -3.214899 -0.364487 0.198498 18 1 0 -0.873735 -2.208102 0.556554 19 1 0 -0.645642 1.643936 1.537764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423131 1.402337 0.000000 4 C 2.798581 2.432678 1.410476 0.000000 5 C 2.423351 2.804600 2.432370 1.398671 0.000000 6 C 1.399068 2.424843 2.801906 2.421688 1.397768 7 H 4.413887 3.201401 2.152913 2.887995 4.197106 8 H 1.089422 2.156622 3.409827 3.887999 3.409459 9 H 2.157159 1.088210 2.163934 3.421055 3.892800 10 C 3.792212 2.518293 1.481213 2.486417 3.774821 11 C 4.300574 3.792703 2.498818 1.503238 2.537452 12 H 3.409701 3.893994 3.421216 2.161390 1.089418 13 H 2.159836 3.410077 3.890560 3.407803 2.157993 14 H 4.865506 4.616028 3.444702 2.195024 2.695444 15 S 4.938371 3.862302 2.708926 3.061213 4.345543 16 O 4.925225 4.206619 2.895991 2.395758 3.516613 17 O 6.215861 5.034030 3.860292 4.234628 5.593234 18 H 4.056813 2.667590 2.172086 3.432194 4.596945 19 H 4.843823 4.207607 2.885822 2.179882 3.254200 6 7 8 9 10 6 C 0.000000 7 H 4.814238 0.000000 8 H 2.159554 5.298386 0.000000 9 H 3.409839 3.413775 2.481825 0.000000 10 C 4.282295 1.109081 4.671761 2.745149 0.000000 11 C 3.813628 2.942204 5.389895 4.661547 2.826388 12 H 2.158448 4.976197 4.307429 4.982188 4.646182 13 H 1.088678 5.885039 2.486128 4.306720 5.370815 14 H 4.084044 4.037479 5.936529 5.569434 3.919069 15 S 5.135578 2.456365 5.872551 4.202079 1.844226 16 O 4.648453 3.088145 5.975720 4.902935 2.726401 17 O 6.451020 2.731906 7.138430 5.227547 2.627966 18 H 4.843644 1.751056 4.747425 2.437167 1.104423 19 H 4.464681 2.582736 5.914748 4.972759 2.897281 11 12 13 14 15 11 C 0.000000 12 H 2.760191 0.000000 13 H 4.692353 2.483881 0.000000 14 H 1.108891 2.464479 4.775085 0.000000 15 S 2.715505 4.967977 6.163587 3.583682 0.000000 16 O 1.431359 3.814995 5.565647 1.992929 1.692482 17 O 3.580425 6.153641 7.498134 4.408205 1.460471 18 H 3.920062 5.553298 5.913526 5.002433 2.430300 19 H 1.106832 3.480225 5.357987 1.803843 3.054868 16 17 18 19 16 O 0.000000 17 O 2.581552 0.000000 18 H 3.685147 3.001362 0.000000 19 H 2.080626 3.525404 3.981582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585489 0.7023509 0.5769260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1373442434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775777944532E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208157 0.000101512 0.000255166 2 6 0.000168717 0.000023355 -0.000229969 3 6 0.000031012 -0.000071528 -0.000380504 4 6 0.000021232 -0.000056203 -0.000144667 5 6 0.000068055 0.000023849 0.000307889 6 6 0.000202851 0.000121266 0.000527072 7 1 0.000016938 -0.000066844 -0.000064157 8 1 0.000020399 0.000015119 0.000036171 9 1 0.000018446 0.000005396 -0.000038106 10 6 0.000015951 -0.000264191 -0.000567440 11 6 -0.000065186 -0.000101597 -0.000334278 12 1 0.000000880 -0.000000273 0.000042892 13 1 0.000006653 0.000010843 0.000081343 14 1 -0.000005345 -0.000008568 -0.000027023 15 16 -0.001044260 0.000018117 0.000186992 16 8 0.000142879 -0.000263289 -0.000695127 17 8 0.000198925 0.000513222 0.001165763 18 1 0.000012658 0.000007199 -0.000086091 19 1 -0.000018960 -0.000007384 -0.000035928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165763 RMS 0.000287767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017679879 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.48927 # 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 2.948866 -1.082840 -0.226067 2 6 0 1.677108 -1.560084 0.099236 3 6 0 0.631876 -0.657194 0.342653 4 6 0 0.874727 0.730065 0.267196 5 6 0 2.150558 1.199222 -0.062531 6 6 0 3.186016 0.293486 -0.309514 7 1 0 -1.008458 -0.922108 1.710185 8 1 0 3.758543 -1.785987 -0.417971 9 1 0 1.498929 -2.631725 0.162884 10 6 0 -0.739770 -1.122598 0.652757 11 6 0 -0.282362 1.664328 0.485913 12 1 0 2.337286 2.270157 -0.133696 13 1 0 4.177470 0.659933 -0.570151 14 1 0 -0.062705 2.713678 0.202695 15 16 0 -1.928311 -0.270926 -0.471062 16 8 0 -1.348202 1.316554 -0.404078 17 8 0 -3.213458 -0.356357 0.217985 18 1 0 -0.870899 -2.212940 0.534723 19 1 0 -0.650778 1.642258 1.529365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.423439 1.402488 0.000000 4 C 2.798569 2.432450 1.410375 0.000000 5 C 2.423190 2.804299 2.432457 1.398775 0.000000 6 C 1.399098 2.424789 2.802275 2.421829 1.397689 7 H 4.408551 3.196003 2.151980 2.891069 4.197850 8 H 1.089413 2.156596 3.410098 3.887978 3.409315 9 H 2.156999 1.088216 2.163994 3.420840 3.892505 10 C 3.792090 2.517753 1.481276 2.487492 3.775775 11 C 4.300545 3.792872 2.499164 1.503176 2.536969 12 H 3.409568 3.893693 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890922 3.407959 2.157982 14 H 4.864869 4.615485 3.444533 2.194917 2.694894 15 S 4.950362 3.871203 2.714018 3.066598 4.354928 16 O 4.924792 4.204863 2.893786 2.394993 3.517349 17 O 6.220867 5.037926 3.859098 4.230365 5.592063 18 H 4.055433 2.666123 2.171537 3.432209 4.596604 19 H 4.844084 4.209433 2.888074 2.179985 3.252368 6 7 8 9 10 6 C 0.000000 7 H 4.811493 0.000000 8 H 2.159573 5.291468 0.000000 9 H 3.409734 3.406452 2.481638 0.000000 10 C 4.282879 1.109298 4.671335 2.743941 0.000000 11 C 3.813340 2.952238 5.389861 4.661912 2.829137 12 H 2.158353 4.978399 4.307330 4.981893 4.647318 13 H 1.088667 5.881891 2.486198 4.306616 5.371422 14 H 4.083366 4.047952 5.935836 5.568988 3.921477 15 S 5.147912 2.455199 5.885451 4.209659 1.844164 16 O 4.649167 3.097925 5.975350 4.900664 2.727004 17 O 6.453977 2.721903 7.145424 5.233251 2.625887 18 H 4.842878 1.751251 4.745699 2.435104 1.104524 19 H 4.463368 2.595497 5.914990 4.975485 2.901860 11 12 13 14 15 11 C 0.000000 12 H 2.759257 0.000000 13 H 4.691928 2.483867 0.000000 14 H 1.108872 2.463702 4.774332 0.000000 15 S 2.714803 4.976568 6.177125 3.583614 0.000000 16 O 1.431449 3.816450 5.567027 1.993147 1.691479 17 O 3.570193 6.150855 7.501988 4.399158 1.460715 18 H 3.921985 5.553143 5.912714 5.003498 2.429227 19 H 1.106802 3.476860 5.355830 1.803836 3.048618 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 3.683272 3.005795 0.000000 19 H 2.081031 3.504498 3.987521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647137 0.7011053 0.5759521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173854151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777241361919E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184849 0.000097334 0.000229810 2 6 0.000154565 0.000023572 -0.000222837 3 6 0.000026425 -0.000065253 -0.000353420 4 6 0.000017417 -0.000051744 -0.000128575 5 6 0.000056516 0.000022538 0.000301800 6 6 0.000181014 0.000113017 0.000497932 7 1 0.000016138 -0.000063304 -0.000062184 8 1 0.000018217 0.000014142 0.000032072 9 1 0.000017245 0.000005875 -0.000037000 10 6 0.000012217 -0.000250054 -0.000530735 11 6 -0.000066195 -0.000095169 -0.000320135 12 1 -0.000000047 -0.000000887 0.000042115 13 1 0.000004324 0.000009569 0.000076842 14 1 -0.000005400 -0.000008223 -0.000026320 15 16 -0.000971759 0.000008026 0.000192263 16 8 0.000138557 -0.000260058 -0.000666775 17 8 0.000222726 0.000498165 0.001091098 18 1 0.000011946 0.000008797 -0.000080818 19 1 -0.000018754 -0.000006345 -0.000035131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091098 RMS 0.000271379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018818680 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.75850 # 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 2.953421 -1.080669 -0.221114 2 6 0 1.679967 -1.559852 0.094316 3 6 0 0.632310 -0.658737 0.334730 4 6 0 0.874511 0.728811 0.264502 5 6 0 2.152109 1.200036 -0.055736 6 6 0 3.190097 0.296132 -0.298327 7 1 0 -1.005698 -0.937982 1.700757 8 1 0 3.764886 -1.782566 -0.409971 9 1 0 1.502343 -2.631863 0.153223 10 6 0 -0.738990 -1.128110 0.640691 11 6 0 -0.283929 1.662341 0.478726 12 1 0 2.338241 2.271357 -0.122536 13 1 0 4.183046 0.664237 -0.550763 14 1 0 -0.064059 2.711613 0.195468 15 16 0 -1.935676 -0.270873 -0.470075 16 8 0 -1.345685 1.312394 -0.415446 17 8 0 -3.211570 -0.348007 0.237418 18 1 0 -0.868076 -2.217693 0.512897 19 1 0 -0.656143 1.640776 1.520809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423747 1.402638 0.000000 4 C 2.798555 2.432222 1.410278 0.000000 5 C 2.423028 2.804000 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802644 2.421967 1.397609 7 H 4.403246 3.190638 2.151064 2.894169 4.198587 8 H 1.089404 2.156570 3.410367 3.887955 3.409171 9 H 2.156840 1.088222 2.164054 3.420627 3.892211 10 C 3.791946 2.517197 1.481346 2.488586 3.776735 11 C 4.300502 3.793044 2.499526 1.503114 2.536466 12 H 3.409434 3.893393 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891284 3.408113 2.157971 14 H 4.864168 4.614897 3.444355 2.194808 2.694322 15 S 4.961957 3.879804 2.718952 3.071827 4.364085 16 O 4.924107 4.202883 2.891468 2.394195 3.518036 17 O 6.225284 5.041446 3.857646 4.225675 5.590298 18 H 4.054064 2.664674 2.171001 3.432229 4.596274 19 H 4.844535 4.211450 2.890442 2.180112 3.250543 6 7 8 9 10 6 C 0.000000 7 H 4.808749 0.000000 8 H 2.159591 5.284597 0.000000 9 H 3.409628 3.399171 2.481450 0.000000 10 C 4.283450 1.109514 4.670878 2.742712 0.000000 11 C 3.813030 2.962429 5.389811 4.662285 2.831948 12 H 2.158257 4.980580 4.307229 4.981599 4.648466 13 H 1.088657 5.878734 2.486267 4.306511 5.372012 14 H 4.082636 4.058586 5.935067 5.568495 3.923930 15 S 5.159897 2.454058 5.897900 4.216959 1.844102 16 O 4.649712 3.107748 5.974675 4.898143 2.727557 17 O 6.456259 2.712065 7.151783 5.238708 2.623898 18 H 4.842125 1.751460 4.743981 2.433061 1.104620 19 H 4.462162 2.608555 5.915461 4.978433 2.906579 11 12 13 14 15 11 C 0.000000 12 H 2.758295 0.000000 13 H 4.691474 2.483852 0.000000 14 H 1.108851 2.462925 4.773522 0.000000 15 S 2.714002 4.984985 6.190291 3.583451 0.000000 16 O 1.431549 3.817946 5.568239 1.993387 1.690506 17 O 3.559608 6.147441 7.505079 4.389745 1.460959 18 H 3.923908 5.553000 5.911914 5.004524 2.428190 19 H 1.106772 3.473406 5.353765 1.803825 3.042239 16 17 18 19 16 O 0.000000 17 O 2.581607 0.000000 18 H 3.681229 3.010577 0.000000 19 H 2.081438 3.483182 3.993568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705919 0.6999410 0.5750577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012271844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778620061646E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164244 0.000092728 0.000208406 2 6 0.000142182 0.000023610 -0.000213790 3 6 0.000022450 -0.000059704 -0.000328351 4 6 0.000014083 -0.000047766 -0.000115710 5 6 0.000045775 0.000020563 0.000292232 6 6 0.000161094 0.000104664 0.000469192 7 1 0.000015448 -0.000059941 -0.000060514 8 1 0.000016234 0.000013235 0.000028692 9 1 0.000016202 0.000006283 -0.000035563 10 6 0.000008794 -0.000236474 -0.000496376 11 6 -0.000065834 -0.000088794 -0.000305786 12 1 -0.000000932 -0.000001503 0.000040834 13 1 0.000002155 0.000008313 0.000072439 14 1 -0.000005340 -0.000007872 -0.000025622 15 16 -0.000902988 0.000001242 0.000196437 16 8 0.000130740 -0.000253786 -0.000633130 17 8 0.000242596 0.000480042 0.001016530 18 1 0.000011255 0.000010495 -0.000075836 19 1 -0.000018156 -0.000005336 -0.000034085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016530 RMS 0.000255152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020131090 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.02773 # 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 2.957784 -1.078494 -0.216321 2 6 0 1.682727 -1.559598 0.089314 3 6 0 0.632695 -0.660262 0.326886 4 6 0 0.874213 0.727565 0.261911 5 6 0 2.153522 1.200840 -0.048774 6 6 0 3.193973 0.298765 -0.287118 7 1 0 -1.002966 -0.953978 1.691268 8 1 0 3.770974 -1.779144 -0.402317 9 1 0 1.505680 -2.631965 0.143390 10 6 0 -0.738237 -1.133647 0.628660 11 6 0 -0.285573 1.660391 0.471437 12 1 0 2.339049 2.272537 -0.111091 13 1 0 4.188352 0.668510 -0.531352 14 1 0 -0.065471 2.709540 0.187987 15 16 0 -1.942897 -0.270873 -0.469011 16 8 0 -1.343174 1.308109 -0.426903 17 8 0 -3.209245 -0.339467 0.256784 18 1 0 -0.865263 -2.222363 0.491006 19 1 0 -0.661656 1.639500 1.512113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424053 1.402788 0.000000 4 C 2.798540 2.431995 1.410183 0.000000 5 C 2.422865 2.803700 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803013 2.422105 1.397529 7 H 4.397947 3.185275 2.150161 2.897317 4.199334 8 H 1.089396 2.156543 3.410635 3.887932 3.409025 9 H 2.156680 1.088228 2.164113 3.420415 3.891917 10 C 3.791781 2.516624 1.481423 2.489700 3.777700 11 C 4.300450 3.793224 2.499908 1.503053 2.535940 12 H 3.409299 3.893094 3.421225 2.161438 1.089421 13 H 2.159992 3.409963 3.891646 3.408265 2.157959 14 H 4.863408 4.614268 3.444168 2.194696 2.693726 15 S 4.973207 3.888148 2.723738 3.076887 4.373007 16 O 4.923258 4.200751 2.889073 2.393387 3.518718 17 O 6.229144 5.044617 3.855947 4.220570 5.587950 18 H 4.052707 2.663244 2.170477 3.432249 4.595949 19 H 4.845134 4.213635 2.892925 2.180257 3.248695 6 7 8 9 10 6 C 0.000000 7 H 4.806004 0.000000 8 H 2.159608 5.277736 0.000000 9 H 3.409523 3.391883 2.481261 0.000000 10 C 4.284009 1.109728 4.670393 2.741461 0.000000 11 C 3.812699 2.972804 5.389752 4.662673 2.834831 12 H 2.158161 4.982766 4.307127 4.981305 4.649624 13 H 1.088646 5.875567 2.486335 4.306406 5.372585 14 H 4.081854 4.069412 5.934227 5.567959 3.926435 15 S 5.171558 2.452939 5.909963 4.224035 1.844036 16 O 4.650164 3.117600 5.973797 4.895446 2.728065 17 O 6.457893 2.702413 7.157552 5.243942 2.622002 18 H 4.841380 1.751682 4.742274 2.431045 1.104711 19 H 4.461018 2.621968 5.916112 4.981582 2.911476 11 12 13 14 15 11 C 0.000000 12 H 2.757300 0.000000 13 H 4.690993 2.483836 0.000000 14 H 1.108829 2.462140 4.772657 0.000000 15 S 2.713106 4.993206 6.203108 3.583188 0.000000 16 O 1.431656 3.819506 5.569361 1.993646 1.689564 17 O 3.548713 6.143408 7.507437 4.380011 1.461205 18 H 3.925837 5.552860 5.911124 5.005512 2.427188 19 H 1.106743 3.469835 5.351742 1.803810 3.035779 16 17 18 19 16 O 0.000000 17 O 2.581503 0.000000 18 H 3.679020 3.015694 0.000000 19 H 2.081843 3.461556 3.999762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761878 0.6988509 0.5742351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883695254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779914591747E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145813 0.000087697 0.000190277 2 6 0.000131263 0.000023490 -0.000203113 3 6 0.000019000 -0.000054701 -0.000304885 4 6 0.000011265 -0.000044142 -0.000105425 5 6 0.000035880 0.000018084 0.000279751 6 6 0.000142853 0.000096282 0.000440679 7 1 0.000014846 -0.000056709 -0.000059133 8 1 0.000014412 0.000012371 0.000025897 9 1 0.000015282 0.000006619 -0.000033846 10 6 0.000005631 -0.000223255 -0.000463905 11 6 -0.000064268 -0.000082453 -0.000291069 12 1 -0.000001759 -0.000002098 0.000039143 13 1 0.000000123 0.000007076 0.000068100 14 1 -0.000005182 -0.000007514 -0.000024888 15 16 -0.000837505 -0.000002796 0.000199546 16 8 0.000120297 -0.000244826 -0.000595461 17 8 0.000258720 0.000458925 0.000942207 18 1 0.000010580 0.000012319 -0.000071074 19 1 -0.000017252 -0.000004368 -0.000032803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942207 RMS 0.000239030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021653434 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.29696 # 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 2.961983 -1.076321 -0.211632 2 6 0 1.685408 -1.559325 0.084259 3 6 0 0.633035 -0.661776 0.319094 4 6 0 0.873831 0.726320 0.259381 5 6 0 2.154796 1.201626 -0.041690 6 6 0 3.197659 0.301375 -0.275883 7 1 0 -1.000249 -0.970137 1.681686 8 1 0 3.776852 -1.775725 -0.394901 9 1 0 1.508966 -2.632034 0.133441 10 6 0 -0.737508 -1.139216 0.616628 11 6 0 -0.287278 1.658481 0.464041 12 1 0 2.339702 2.273687 -0.099439 13 1 0 4.193403 0.672743 -0.511904 14 1 0 -0.066921 2.707458 0.180236 15 16 0 -1.949988 -0.270906 -0.467870 16 8 0 -1.340714 1.303730 -0.438387 17 8 0 -3.206492 -0.330768 0.276075 18 1 0 -0.862459 -2.226951 0.468980 19 1 0 -0.667245 1.638440 1.503294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424359 1.402937 0.000000 4 C 2.798526 2.431769 1.410091 0.000000 5 C 2.422699 2.803398 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803383 2.422244 1.397448 7 H 4.392632 3.179886 2.149270 2.900533 4.200106 8 H 1.089388 2.156516 3.410903 3.887910 3.408877 9 H 2.156520 1.088234 2.164172 3.420204 3.891621 10 C 3.791597 2.516035 1.481507 2.490836 3.778670 11 C 4.300392 3.793416 2.500316 1.502992 2.535391 12 H 3.409160 3.892792 3.421232 2.161453 1.089422 13 H 2.160042 3.409924 3.892008 3.408418 2.157947 14 H 4.862592 4.613601 3.443974 2.194581 2.693104 15 S 4.984155 3.896276 2.728387 3.081770 4.381693 16 O 4.922323 4.198531 2.886637 2.392591 3.519430 17 O 6.232478 5.047457 3.854008 4.215062 5.585035 18 H 4.051362 2.661834 2.169963 3.432265 4.595623 19 H 4.845842 4.215962 2.895522 2.180411 3.246798 6 7 8 9 10 6 C 0.000000 7 H 4.803255 0.000000 8 H 2.159624 5.270852 0.000000 9 H 3.409416 3.384542 2.481071 0.000000 10 C 4.284556 1.109942 4.669880 2.740186 0.000000 11 C 3.812350 2.983391 5.389685 4.663079 2.837799 12 H 2.158063 4.984986 4.307022 4.981009 4.650794 13 H 1.088635 5.872386 2.486403 4.306300 5.373143 14 H 4.081025 4.080461 5.933322 5.567386 3.928998 15 S 5.182917 2.451840 5.921697 4.230941 1.843964 16 O 4.650586 3.127475 5.972807 4.892637 2.728534 17 O 6.458901 2.692961 7.162765 5.248972 2.620199 18 H 4.840641 1.751920 4.740580 2.429060 1.104799 19 H 4.459898 2.635790 5.916896 4.984910 2.916588 11 12 13 14 15 11 C 0.000000 12 H 2.756268 0.000000 13 H 4.690485 2.483819 0.000000 14 H 1.108808 2.461343 4.771738 0.000000 15 S 2.712121 5.001214 6.215598 3.582826 0.000000 16 O 1.431766 3.821148 5.570458 1.993916 1.688657 17 O 3.537549 6.138767 7.509087 4.370001 1.461451 18 H 3.927779 5.552718 5.910338 5.006461 2.426215 19 H 1.106717 3.466125 5.349719 1.803793 3.029277 16 17 18 19 16 O 0.000000 17 O 2.581311 0.000000 18 H 3.676650 3.021128 0.000000 19 H 2.082238 3.439712 4.006140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815038 0.6978289 0.5734773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783548040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781125217764E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129161 0.000082291 0.000174755 2 6 0.000121485 0.000023244 -0.000191104 3 6 0.000016007 -0.000050136 -0.000282671 4 6 0.000009034 -0.000040748 -0.000097130 5 6 0.000026804 0.000015254 0.000264920 6 6 0.000126094 0.000087913 0.000412270 7 1 0.000014315 -0.000053562 -0.000058020 8 1 0.000012716 0.000011532 0.000023581 9 1 0.000014455 0.000006883 -0.000031893 10 6 0.000002683 -0.000210251 -0.000432883 11 6 -0.000061694 -0.000076139 -0.000275869 12 1 -0.000002514 -0.000002661 0.000037107 13 1 -0.000001784 0.000005861 0.000063804 14 1 -0.000004941 -0.000007148 -0.000024086 15 16 -0.000774911 -0.000004621 0.000201586 16 8 0.000108035 -0.000233569 -0.000554884 17 8 0.000271253 0.000435020 0.000868287 18 1 0.000009922 0.000014290 -0.000066463 19 1 -0.000016120 -0.000003453 -0.000031308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868287 RMS 0.000222994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023432055 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.56620 # 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 2.966041 -1.074155 -0.207000 2 6 0 1.688025 -1.559039 0.079178 3 6 0 0.633334 -0.663282 0.311334 4 6 0 0.873366 0.725071 0.256873 5 6 0 2.155931 1.202386 -0.034527 6 6 0 3.201166 0.303955 -0.264618 7 1 0 -0.997540 -0.986497 1.671978 8 1 0 3.782554 -1.772315 -0.387626 9 1 0 1.512221 -2.632073 0.123431 10 6 0 -0.736802 -1.144824 0.604556 11 6 0 -0.289029 1.656616 0.456537 12 1 0 2.340195 2.274798 -0.087651 13 1 0 4.198215 0.676927 -0.492411 14 1 0 -0.068392 2.705370 0.172207 15 16 0 -1.956957 -0.270956 -0.466654 16 8 0 -1.338342 1.299284 -0.449846 17 8 0 -3.203316 -0.321943 0.295286 18 1 0 -0.859662 -2.231456 0.446752 19 1 0 -0.672848 1.637601 1.494368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424667 1.403087 0.000000 4 C 2.798513 2.431543 1.410001 0.000000 5 C 2.422532 2.803093 2.432825 1.399185 0.000000 6 C 1.399211 2.424570 2.803753 2.422384 1.397367 7 H 4.387279 3.174442 2.148388 2.903838 4.200923 8 H 1.089380 2.156489 3.411171 3.887890 3.408728 9 H 2.156359 1.088240 2.164230 3.419993 3.891322 10 C 3.791393 2.515429 1.481598 2.491993 3.779646 11 C 4.300333 3.793623 2.500752 1.502932 2.534817 12 H 3.409019 3.892488 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892370 3.408572 2.157935 14 H 4.861726 4.612899 3.443775 2.194461 2.692455 15 S 4.994842 3.904226 2.732908 3.086468 4.390139 16 O 4.921371 4.196281 2.884192 2.391824 3.520202 17 O 6.235309 5.049983 3.851837 4.209163 5.581567 18 H 4.050030 2.660445 2.169458 3.432272 4.595292 19 H 4.846626 4.218411 2.898230 2.180569 3.244830 6 7 8 9 10 6 C 0.000000 7 H 4.800500 0.000000 8 H 2.159639 5.263913 0.000000 9 H 3.409307 3.377103 2.480881 0.000000 10 C 4.285092 1.110154 4.669341 2.738886 0.000000 11 C 3.811983 2.994216 5.389617 4.663509 2.840858 12 H 2.157965 4.987265 4.306915 4.980711 4.651975 13 H 1.088625 5.869193 2.486472 4.306194 5.373686 14 H 4.080149 4.091761 5.932357 5.566778 3.931627 15 S 5.193994 2.450760 5.933153 4.237720 1.843885 16 O 4.651035 3.137367 5.971781 4.889778 2.728970 17 O 6.459306 2.683721 7.167449 5.253811 2.618487 18 H 4.839905 1.752174 4.738900 2.427110 1.104883 19 H 4.458769 2.650068 5.917773 4.988398 2.921942 11 12 13 14 15 11 C 0.000000 12 H 2.755196 0.000000 13 H 4.689952 2.483800 0.000000 14 H 1.108787 2.460530 4.770768 0.000000 15 S 2.711051 5.008994 6.227783 3.582365 0.000000 16 O 1.431878 3.822884 5.571589 1.994192 1.687786 17 O 3.526155 6.133532 7.510051 4.359762 1.461699 18 H 3.929736 5.552567 5.909555 5.007368 2.425268 19 H 1.106694 3.462258 5.347657 1.803776 3.022769 16 17 18 19 16 O 0.000000 17 O 2.581032 0.000000 18 H 3.674119 3.026862 0.000000 19 H 2.082620 3.417730 4.012730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865401 0.6968698 0.5727782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707715179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782252095479E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113932 0.000076553 0.000161256 2 6 0.000112621 0.000022889 -0.000178035 3 6 0.000013397 -0.000045895 -0.000261398 4 6 0.000007382 -0.000037506 -0.000090297 5 6 0.000018576 0.000012207 0.000248236 6 6 0.000110645 0.000079636 0.000383889 7 1 0.000013842 -0.000050459 -0.000057151 8 1 0.000011114 0.000010708 0.000021636 9 1 0.000013692 0.000007077 -0.000029759 10 6 -0.000000096 -0.000197340 -0.000402945 11 6 -0.000058298 -0.000069867 -0.000260120 12 1 -0.000003192 -0.000003179 0.000034801 13 1 -0.000003575 0.000004673 0.000059525 14 1 -0.000004636 -0.000006775 -0.000023192 15 16 -0.000714890 -0.000004754 0.000202631 16 8 0.000094655 -0.000220424 -0.000512397 17 8 0.000280381 0.000408642 0.000794893 18 1 0.000009277 0.000016416 -0.000061941 19 1 -0.000014827 -0.000002601 -0.000029631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794893 RMS 0.000207049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025530585 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.83543 # 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 2.969976 -1.072001 -0.202383 2 6 0 1.690593 -1.558742 0.074097 3 6 0 0.633595 -0.664782 0.303587 4 6 0 0.872820 0.723814 0.254352 5 6 0 2.156929 1.203113 -0.027322 6 6 0 3.204505 0.306499 -0.253319 7 1 0 -0.994831 -1.003092 1.662111 8 1 0 3.788110 -1.768920 -0.380406 9 1 0 1.515463 -2.632085 0.113407 10 6 0 -0.736115 -1.150475 0.592412 11 6 0 -0.290812 1.654798 0.448922 12 1 0 2.340522 2.275863 -0.075791 13 1 0 4.202797 0.681054 -0.472867 14 1 0 -0.069867 2.703276 0.163891 15 16 0 -1.963814 -0.271006 -0.465361 16 8 0 -1.336088 1.294799 -0.461237 17 8 0 -3.199724 -0.313024 0.314415 18 1 0 -0.856873 -2.235872 0.424260 19 1 0 -0.678413 1.636990 1.485349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424976 1.403237 0.000000 4 C 2.798504 2.431318 1.409912 0.000000 5 C 2.422362 2.802783 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804123 2.422527 1.397286 7 H 4.381869 3.168917 2.147513 2.907251 4.201799 8 H 1.089372 2.156462 3.411441 3.887874 3.408577 9 H 2.156198 1.088247 2.164288 3.419783 3.891018 10 C 3.791170 2.514805 1.481696 2.493174 3.780628 11 C 4.300275 3.793849 2.501220 1.502873 2.534219 12 H 3.408875 3.892180 3.421245 2.161480 1.089425 13 H 2.160142 3.409843 3.892732 3.408728 2.157923 14 H 4.860815 4.612166 3.443572 2.194336 2.691779 15 S 5.005301 3.912029 2.737312 3.090979 4.398344 16 O 4.920461 4.194052 2.881764 2.391101 3.521059 17 O 6.237654 5.052204 3.849440 4.202887 5.577561 18 H 4.048709 2.659079 2.168959 3.432266 4.594948 19 H 4.847454 4.220962 2.901048 2.180726 3.242774 6 7 8 9 10 6 C 0.000000 7 H 4.797742 0.000000 8 H 2.159655 5.256890 0.000000 9 H 3.409197 3.369522 2.480691 0.000000 10 C 4.285618 1.110365 4.668776 2.737557 0.000000 11 C 3.811600 3.005303 5.389549 4.663964 2.844018 12 H 2.157864 4.989632 4.306805 4.980408 4.653169 13 H 1.088614 5.865989 2.486542 4.306086 5.374214 14 H 4.079231 4.103338 5.931340 5.566139 3.934325 15 S 5.204805 2.449697 5.944375 4.244413 1.843799 16 O 4.651554 3.147279 5.970789 4.886919 2.729378 17 O 6.459124 2.674702 7.171628 5.258464 2.616864 18 H 4.839169 1.752443 4.737235 2.425200 1.104964 19 H 4.457603 2.664845 5.918707 4.992026 2.927563 11 12 13 14 15 11 C 0.000000 12 H 2.754082 0.000000 13 H 4.689392 2.483778 0.000000 14 H 1.108768 2.459697 4.769749 0.000000 15 S 2.709903 5.016534 6.239678 3.581808 0.000000 16 O 1.431988 3.824724 5.572797 1.994469 1.686951 17 O 3.514568 6.127718 7.510348 4.349336 1.461947 18 H 3.931711 5.552399 5.908770 5.008229 2.424344 19 H 1.106676 3.458220 5.345525 1.803758 3.016285 16 17 18 19 16 O 0.000000 17 O 2.580672 0.000000 18 H 3.671429 3.032881 0.000000 19 H 2.082985 3.395681 4.019555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912954 0.6959689 0.5721323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652568118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783295399071E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099879 0.000070569 0.000149266 2 6 0.000104420 0.000022459 -0.000164175 3 6 0.000011114 -0.000041940 -0.000240807 4 6 0.000006313 -0.000034327 -0.000084487 5 6 0.000011171 0.000009065 0.000230197 6 6 0.000096376 0.000071487 0.000355475 7 1 0.000013416 -0.000047373 -0.000056504 8 1 0.000009584 0.000009891 0.000019969 9 1 0.000012971 0.000007206 -0.000027491 10 6 -0.000002732 -0.000184424 -0.000373765 11 6 -0.000054271 -0.000063666 -0.000243805 12 1 -0.000003785 -0.000003645 0.000032288 13 1 -0.000005262 0.000003520 0.000055245 14 1 -0.000004282 -0.000006398 -0.000022190 15 16 -0.000657123 -0.000003695 0.000202674 16 8 0.000080781 -0.000205783 -0.000468841 17 8 0.000286215 0.000380175 0.000722205 18 1 0.000008644 0.000018703 -0.000057448 19 1 -0.000013428 -0.000001823 -0.000027806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722205 RMS 0.000191217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028028959 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.10467 # 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 2.973804 -1.069867 -0.197741 2 6 0 1.693120 -1.558437 0.069039 3 6 0 0.633822 -0.666278 0.295836 4 6 0 0.872194 0.722549 0.251792 5 6 0 2.157791 1.203802 -0.020106 6 6 0 3.207684 0.308999 -0.241986 7 1 0 -0.992117 -1.019955 1.652052 8 1 0 3.793543 -1.765546 -0.373165 9 1 0 1.518705 -2.632072 0.103413 10 6 0 -0.735447 -1.156171 0.580164 11 6 0 -0.292616 1.653031 0.441199 12 1 0 2.340683 2.276874 -0.063914 13 1 0 4.207160 0.685117 -0.453269 14 1 0 -0.071333 2.701180 0.155287 15 16 0 -1.970569 -0.271043 -0.463993 16 8 0 -1.333978 1.290300 -0.472524 17 8 0 -3.195721 -0.304043 0.333459 18 1 0 -0.854090 -2.240193 0.401444 19 1 0 -0.683896 1.636611 1.476251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425287 1.403387 0.000000 4 C 2.798499 2.431093 1.409824 0.000000 5 C 2.422189 2.802468 2.433002 1.399390 0.000000 6 C 1.399260 2.424449 2.804493 2.422675 1.397204 7 H 4.376386 3.163288 2.146646 2.910791 4.202752 8 H 1.089365 2.156435 3.411713 3.887861 3.408425 9 H 2.156036 1.088254 2.164345 3.419573 3.890709 10 C 3.790927 2.514161 1.481801 2.494379 3.781616 11 C 4.300222 3.794097 2.501722 1.502815 2.533594 12 H 3.408728 3.891866 3.421248 2.161494 1.089428 13 H 2.160192 3.409800 3.893093 3.408887 2.157911 14 H 4.859864 4.611406 3.443366 2.194205 2.691077 15 S 5.015559 3.919710 2.741606 3.095299 4.406309 16 O 4.919643 4.191888 2.879378 2.390434 3.522019 17 O 6.239527 5.054127 3.846821 4.196248 5.573033 18 H 4.047401 2.657737 2.168466 3.432243 4.594587 19 H 4.848302 4.223598 2.903973 2.180877 3.240615 6 7 8 9 10 6 C 0.000000 7 H 4.794980 0.000000 8 H 2.159670 5.249757 0.000000 9 H 3.409083 3.361760 2.480500 0.000000 10 C 4.286133 1.110576 4.668182 2.736197 0.000000 11 C 3.811202 3.016674 5.389485 4.664449 2.847284 12 H 2.157761 4.992112 4.306692 4.980100 4.654375 13 H 1.088604 5.862775 2.486613 4.305976 5.374727 14 H 4.078273 4.115215 5.930275 5.565473 3.937096 15 S 5.215366 2.448649 5.955399 4.251052 1.843703 16 O 4.652182 3.157210 5.969886 4.884108 2.729765 17 O 6.458371 2.665912 7.175313 5.262932 2.615327 18 H 4.838428 1.752727 4.735588 2.423334 1.105043 19 H 4.456376 2.680159 5.919668 4.995777 2.933473 11 12 13 14 15 11 C 0.000000 12 H 2.752922 0.000000 13 H 4.688807 2.483753 0.000000 14 H 1.108751 2.458842 4.768685 0.000000 15 S 2.708682 5.023827 6.251296 3.581161 0.000000 16 O 1.432096 3.826673 5.574122 1.994744 1.686154 17 O 3.502823 6.121340 7.509996 4.338769 1.462196 18 H 3.933704 5.552209 5.907980 5.009039 2.423439 19 H 1.106663 3.454001 5.343296 1.803742 3.009854 16 17 18 19 16 O 0.000000 17 O 2.580238 0.000000 18 H 3.668583 3.039167 0.000000 19 H 2.083330 3.373630 4.026635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957662 0.6951226 0.5715352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614957103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784255411163E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086748 0.000064377 0.000138317 2 6 0.000096768 0.000021957 -0.000149793 3 6 0.000009119 -0.000038163 -0.000220722 4 6 0.000005777 -0.000031197 -0.000079307 5 6 0.000004617 0.000005912 0.000211211 6 6 0.000083155 0.000063581 0.000327025 7 1 0.000013026 -0.000044258 -0.000056053 8 1 0.000008112 0.000009079 0.000018501 9 1 0.000012277 0.000007273 -0.000025123 10 6 -0.000005286 -0.000171498 -0.000345045 11 6 -0.000049753 -0.000057557 -0.000226901 12 1 -0.000004289 -0.000004051 0.000029622 13 1 -0.000006836 0.000002407 0.000050973 14 1 -0.000003902 -0.000006021 -0.000021074 15 16 -0.000601424 -0.000001817 0.000201809 16 8 0.000066913 -0.000190086 -0.000424976 17 8 0.000288932 0.000350037 0.000650338 18 1 0.000008029 0.000021149 -0.000052939 19 1 -0.000011983 -0.000001124 -0.000025863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650338 RMS 0.000175537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031030939 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.37390 # 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 2.977536 -1.067756 -0.193042 2 6 0 1.695617 -1.558127 0.064026 3 6 0 0.634017 -0.667772 0.288071 4 6 0 0.871491 0.721273 0.249169 5 6 0 2.158519 1.204448 -0.012908 6 6 0 3.210709 0.311450 -0.230620 7 1 0 -0.989395 -1.037116 1.641771 8 1 0 3.798869 -1.762200 -0.365838 9 1 0 1.521956 -2.632038 0.093491 10 6 0 -0.734795 -1.161915 0.567784 11 6 0 -0.294429 1.651318 0.433367 12 1 0 2.340676 2.277828 -0.052071 13 1 0 4.211310 0.689107 -0.433619 14 1 0 -0.072774 2.699083 0.146396 15 16 0 -1.977228 -0.271056 -0.462548 16 8 0 -1.332034 1.285810 -0.483680 17 8 0 -3.191311 -0.295033 0.352418 18 1 0 -0.851312 -2.244409 0.378250 19 1 0 -0.689259 1.636466 1.467087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425600 1.403539 0.000000 4 C 2.798500 2.430869 1.409735 0.000000 5 C 2.422014 2.802146 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804863 2.422827 1.397122 7 H 4.370815 3.157534 2.145784 2.914476 4.203800 8 H 1.089357 2.156409 3.411987 3.887854 3.408271 9 H 2.155874 1.088261 2.164403 3.419362 3.890393 10 C 3.790663 2.513496 1.481913 2.495610 3.782611 11 C 4.300176 3.794369 2.502260 1.502759 2.532944 12 H 3.408577 3.891546 3.421248 2.161507 1.089430 13 H 2.160242 3.409754 3.893453 3.409050 2.157899 14 H 4.858877 4.610622 3.443158 2.194068 2.690349 15 S 5.025640 3.927293 2.745799 3.099429 4.414033 16 O 4.918957 4.189825 2.877054 2.389831 3.523095 17 O 6.240938 5.055754 3.843984 4.189260 5.567997 18 H 4.046105 2.656420 2.167976 3.432197 4.594203 19 H 4.849147 4.226303 2.907000 2.181019 3.238342 6 7 8 9 10 6 C 0.000000 7 H 4.792218 0.000000 8 H 2.159685 5.242491 0.000000 9 H 3.408967 3.353779 2.480309 0.000000 10 C 4.286637 1.110785 4.667559 2.734802 0.000000 11 C 3.810790 3.028348 5.389427 4.664967 2.850662 12 H 2.157656 4.994730 4.306577 4.979787 4.655596 13 H 1.088593 5.859558 2.486686 4.305865 5.375225 14 H 4.077278 4.127411 5.929170 5.564784 3.939942 15 S 5.225686 2.447615 5.966252 4.257665 1.843598 16 O 4.652948 3.167164 5.969122 4.881385 2.730133 17 O 6.457060 2.657358 7.178516 5.267213 2.613874 18 H 4.837681 1.753028 4.733960 2.421517 1.105121 19 H 4.455067 2.696041 5.920628 4.999636 2.939686 11 12 13 14 15 11 C 0.000000 12 H 2.751716 0.000000 13 H 4.688198 2.483724 0.000000 14 H 1.108735 2.457964 4.767578 0.000000 15 S 2.707397 5.030864 6.262647 3.580430 0.000000 16 O 1.432199 3.828731 5.575591 1.995011 1.685394 17 O 3.490954 6.114418 7.509007 4.328100 1.462444 18 H 3.935714 5.551989 5.907181 5.009789 2.422551 19 H 1.106656 3.449592 5.340950 1.803727 3.003497 16 17 18 19 16 O 0.000000 17 O 2.579736 0.000000 18 H 3.665578 3.045707 0.000000 19 H 2.083653 3.351632 4.033982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999483 0.6943279 0.5709829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592186912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785132583921E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074389 0.000058069 0.000128026 2 6 0.000089506 0.000021408 -0.000135111 3 6 0.000007366 -0.000034564 -0.000200973 4 6 0.000005735 -0.000028065 -0.000074426 5 6 -0.000001111 0.000002837 0.000191640 6 6 0.000070914 0.000055942 0.000298574 7 1 0.000012668 -0.000041094 -0.000055785 8 1 0.000006677 0.000008278 0.000017154 9 1 0.000011594 0.000007288 -0.000022704 10 6 -0.000007728 -0.000158518 -0.000316563 11 6 -0.000044916 -0.000051585 -0.000209490 12 1 -0.000004700 -0.000004397 0.000026879 13 1 -0.000008307 0.000001341 0.000046700 14 1 -0.000003505 -0.000005651 -0.000019837 15 16 -0.000547638 0.000000427 0.000199997 16 8 0.000053491 -0.000173648 -0.000381369 17 8 0.000288661 0.000318690 0.000579495 18 1 0.000007425 0.000023757 -0.000048361 19 1 -0.000010522 -0.000000514 -0.000023843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579495 RMS 0.000160058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034679130 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.64314 # 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 2.981181 -1.065675 -0.188258 2 6 0 1.698089 -1.557816 0.059079 3 6 0 0.634182 -0.669263 0.280281 4 6 0 0.870714 0.719985 0.246466 5 6 0 2.159115 1.205049 -0.005754 6 6 0 3.213585 0.313847 -0.219222 7 1 0 -0.986664 -1.054598 1.631239 8 1 0 3.804101 -1.758890 -0.358369 9 1 0 1.525224 -2.631985 0.083679 10 6 0 -0.734160 -1.167706 0.555248 11 6 0 -0.296243 1.649664 0.425430 12 1 0 2.340502 2.278721 -0.040303 13 1 0 4.215251 0.693018 -0.413921 14 1 0 -0.074180 2.696989 0.137219 15 16 0 -1.983796 -0.271032 -0.461027 16 8 0 -1.330270 1.281349 -0.494682 17 8 0 -3.186498 -0.286023 0.371290 18 1 0 -0.848539 -2.248507 0.354634 19 1 0 -0.694473 1.636558 1.457867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425917 1.403693 0.000000 4 C 2.798507 2.430646 1.409646 0.000000 5 C 2.421836 2.801816 2.433162 1.399599 0.000000 6 C 1.399305 2.424315 2.805232 2.422986 1.397039 7 H 4.365144 3.151636 2.144927 2.918320 4.204958 8 H 1.089350 2.156382 3.412264 3.887854 3.408116 9 H 2.155710 1.088268 2.164460 3.419150 3.890070 10 C 3.790378 2.512808 1.482030 2.496867 3.783613 11 C 4.300138 3.794667 2.502835 1.502704 2.532268 12 H 3.408423 3.891219 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893813 3.409218 2.157886 14 H 4.857860 4.609816 3.442948 2.193924 2.689597 15 S 5.035559 3.934793 2.749897 3.103367 4.421516 16 O 4.918437 4.187895 2.874809 2.389301 3.524298 17 O 6.241892 5.057086 3.840931 4.181937 5.562466 18 H 4.044821 2.655131 2.167488 3.432125 4.593791 19 H 4.849972 4.229064 2.910128 2.181149 3.235946 6 7 8 9 10 6 C 0.000000 7 H 4.789461 0.000000 8 H 2.159701 5.235074 0.000000 9 H 3.408848 3.345545 2.480118 0.000000 10 C 4.287132 1.110994 4.666906 2.733369 0.000000 11 C 3.810364 3.040344 5.389379 4.665518 2.854155 12 H 2.157548 4.997509 4.306459 4.979466 4.656832 13 H 1.088583 5.856343 2.486762 4.305752 5.375710 14 H 4.076250 4.139943 5.928029 5.564074 3.942865 15 S 5.235774 2.446594 5.976957 4.264273 1.843482 16 O 4.653875 3.177145 5.968534 4.878783 2.730489 17 O 6.455201 2.649047 7.181241 5.271298 2.612502 18 H 4.836923 1.753345 4.732353 2.419757 1.105197 19 H 4.453663 2.712518 5.921567 5.003589 2.946216 11 12 13 14 15 11 C 0.000000 12 H 2.750462 0.000000 13 H 4.687564 2.483692 0.000000 14 H 1.108723 2.457061 4.766432 0.000000 15 S 2.706052 5.037638 6.273739 3.579620 0.000000 16 O 1.432297 3.830897 5.577226 1.995268 1.684671 17 O 3.478993 6.106967 7.507394 4.317368 1.462692 18 H 3.937739 5.551734 5.906371 5.010472 2.421677 19 H 1.106655 3.444991 5.338469 1.803715 2.997233 16 17 18 19 16 O 0.000000 17 O 2.579175 0.000000 18 H 3.662415 3.052487 0.000000 19 H 2.083952 3.329738 4.041608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038361 0.6935825 0.5704724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582005699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785927577307E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062696 0.000051718 0.000118092 2 6 0.000082527 0.000020834 -0.000120379 3 6 0.000005803 -0.000031115 -0.000181469 4 6 0.000006153 -0.000024926 -0.000069624 5 6 -0.000006028 -0.000000086 0.000171848 6 6 0.000059579 0.000048623 0.000270157 7 1 0.000012335 -0.000037862 -0.000055672 8 1 0.000005275 0.000007492 0.000015878 9 1 0.000010911 0.000007250 -0.000020273 10 6 -0.000010070 -0.000145500 -0.000288109 11 6 -0.000039897 -0.000045793 -0.000191621 12 1 -0.000005020 -0.000004685 0.000024104 13 1 -0.000009667 0.000000330 0.000042429 14 1 -0.000003107 -0.000005291 -0.000018485 15 16 -0.000495600 0.000002731 0.000197242 16 8 0.000040864 -0.000156826 -0.000338532 17 8 0.000285490 0.000286585 0.000509873 18 1 0.000006838 0.000026511 -0.000043685 19 1 -0.000009081 0.000000008 -0.000021773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509873 RMS 0.000144829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039152959 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.91237 # 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 2.984742 -1.063629 -0.183367 2 6 0 1.700538 -1.557505 0.054215 3 6 0 0.634319 -0.670749 0.272462 4 6 0 0.869865 0.718688 0.243668 5 6 0 2.159581 1.205602 0.001337 6 6 0 3.216315 0.316187 -0.207796 7 1 0 -0.983923 -1.072423 1.620427 8 1 0 3.809246 -1.755622 -0.350715 9 1 0 1.528510 -2.631916 0.074011 10 6 0 -0.733541 -1.173541 0.542535 11 6 0 -0.298049 1.648074 0.417391 12 1 0 2.340163 2.279551 -0.028649 13 1 0 4.218986 0.696846 -0.394182 14 1 0 -0.075540 2.694901 0.127762 15 16 0 -1.990278 -0.270965 -0.459428 16 8 0 -1.328699 1.276936 -0.505512 17 8 0 -3.181285 -0.277041 0.390074 18 1 0 -0.845771 -2.252474 0.330553 19 1 0 -0.699515 1.636890 1.448603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426237 1.403848 0.000000 4 C 2.798521 2.430424 1.409555 0.000000 5 C 2.421656 2.801478 2.433234 1.399707 0.000000 6 C 1.399326 2.424242 2.805601 2.423150 1.396956 7 H 4.359364 3.145577 2.144075 2.922340 4.206242 8 H 1.089342 2.156356 3.412545 3.887861 3.407959 9 H 2.155546 1.088276 2.164517 3.418938 3.889740 10 C 3.790072 2.512096 1.482154 2.498152 3.784624 11 C 4.300112 3.794994 2.503448 1.502651 2.531566 12 H 3.408265 3.890884 3.421234 2.161533 1.089438 13 H 2.160340 3.409653 3.894171 3.409390 2.157873 14 H 4.856818 4.608993 3.442737 2.193774 2.688821 15 S 5.045329 3.942224 2.753906 3.107116 4.428756 16 O 4.918109 4.186123 2.872657 2.388848 3.525632 17 O 6.242391 5.058120 3.837665 4.174293 5.556455 18 H 4.043551 2.653872 2.167002 3.432019 4.593345 19 H 4.850761 4.231870 2.913352 2.181265 3.233422 6 7 8 9 10 6 C 0.000000 7 H 4.786715 0.000000 8 H 2.159718 5.227488 0.000000 9 H 3.408725 3.337026 2.479927 0.000000 10 C 4.287616 1.111201 4.666222 2.731894 0.000000 11 C 3.809927 3.052674 5.389342 4.666105 2.857766 12 H 2.157438 5.000473 4.306339 4.979139 4.658085 13 H 1.088572 5.853138 2.486840 4.305637 5.376180 14 H 4.075193 4.152823 5.926859 5.563348 3.945865 15 S 5.245634 2.445585 5.987529 4.270891 1.843356 16 O 4.654979 3.187158 5.968153 4.876332 2.730834 17 O 6.452802 2.640985 7.183488 5.275178 2.611208 18 H 4.836154 1.753677 4.730769 2.418058 1.105272 19 H 4.452150 2.729613 5.922466 5.007624 2.953073 11 12 13 14 15 11 C 0.000000 12 H 2.749159 0.000000 13 H 4.686906 2.483656 0.000000 14 H 1.108713 2.456135 4.765249 0.000000 15 S 2.704655 5.044147 6.284574 3.578740 0.000000 16 O 1.432387 3.833169 5.579042 1.995513 1.683985 17 O 3.466967 6.099006 7.505166 4.306611 1.462939 18 H 3.939773 5.551437 5.905548 5.011078 2.420814 19 H 1.106661 3.440192 5.335840 1.803705 2.991081 16 17 18 19 16 O 0.000000 17 O 2.578563 0.000000 18 H 3.659092 3.059493 0.000000 19 H 2.084228 3.307990 4.049516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074232 0.6928848 0.5700013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582555913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786641280763E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051592 0.000045403 0.000108247 2 6 0.000075755 0.000020250 -0.000105802 3 6 0.000004407 -0.000027819 -0.000162152 4 6 0.000006980 -0.000021765 -0.000064711 5 6 -0.000010164 -0.000002813 0.000152136 6 6 0.000049108 0.000041673 0.000241858 7 1 0.000012023 -0.000034545 -0.000055696 8 1 0.000003902 0.000006725 0.000014629 9 1 0.000010222 0.000007169 -0.000017860 10 6 -0.000012323 -0.000132469 -0.000259562 11 6 -0.000034810 -0.000040220 -0.000173379 12 1 -0.000005249 -0.000004912 0.000021338 13 1 -0.000010914 -0.000000619 0.000038172 14 1 -0.000002718 -0.000004945 -0.000017023 15 16 -0.000445262 0.000004819 0.000193597 16 8 0.000029291 -0.000139933 -0.000296867 17 8 0.000279582 0.000254163 0.000441638 18 1 0.000006267 0.000029401 -0.000038880 19 1 -0.000007687 0.000000438 -0.000019685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445262 RMS 0.000129915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044722631 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.18161 # 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 2.988224 -1.061622 -0.178350 2 6 0 1.702967 -1.557196 0.049452 3 6 0 0.634429 -0.672230 0.264611 4 6 0 0.868947 0.717381 0.240765 5 6 0 2.159920 1.206106 0.008345 6 6 0 3.218902 0.318463 -0.196346 7 1 0 -0.981174 -1.090607 1.609312 8 1 0 3.814308 -1.752403 -0.342840 9 1 0 1.531818 -2.631832 0.064517 10 6 0 -0.732937 -1.179419 0.529628 11 6 0 -0.299841 1.646549 0.409254 12 1 0 2.339661 2.280317 -0.017140 13 1 0 4.222516 0.700583 -0.374413 14 1 0 -0.076844 2.692823 0.118029 15 16 0 -1.996675 -0.270848 -0.457753 16 8 0 -1.327331 1.272585 -0.516156 17 8 0 -3.175675 -0.268115 0.408768 18 1 0 -0.843008 -2.256293 0.305973 19 1 0 -0.704365 1.637464 1.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426560 1.404006 0.000000 4 C 2.798543 2.430203 1.409463 0.000000 5 C 2.421473 2.801131 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805968 2.423322 1.396871 7 H 4.353469 3.139344 2.143229 2.926548 4.207667 8 H 1.089335 2.156329 3.412829 3.887876 3.407801 9 H 2.155380 1.088284 2.164575 3.418726 3.889401 10 C 3.789743 2.511357 1.482284 2.499465 3.785643 11 C 4.300098 3.795350 2.504101 1.502601 2.530839 12 H 3.408105 3.890542 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894527 3.409568 2.157860 14 H 4.855754 4.608155 3.442525 2.193618 2.688024 15 S 5.054958 3.949595 2.757829 3.110676 4.435755 16 O 4.917993 4.184529 2.870611 2.388476 3.527102 17 O 6.242436 5.058853 3.834186 4.166340 5.549977 18 H 4.042295 2.652646 2.166515 3.431876 4.592861 19 H 4.851502 4.234712 2.916669 2.181366 3.230765 6 7 8 9 10 6 C 0.000000 7 H 4.783985 0.000000 8 H 2.159736 5.219723 0.000000 9 H 3.408598 3.328196 2.479736 0.000000 10 C 4.288091 1.111407 4.665506 2.730375 0.000000 11 C 3.809477 3.065352 5.389318 4.666730 2.861497 12 H 2.157324 5.003641 4.306216 4.978803 4.659355 13 H 1.088561 5.849950 2.486921 4.305520 5.376636 14 H 4.074108 4.166063 5.925665 5.562608 3.948941 15 S 5.255269 2.444586 5.997977 4.277531 1.843219 16 O 4.656271 3.197205 5.968002 4.874053 2.731172 17 O 6.449872 2.633180 7.185255 5.278841 2.609991 18 H 4.835370 1.754025 4.729213 2.416429 1.105348 19 H 4.450520 2.747344 5.923313 5.011730 2.960263 11 12 13 14 15 11 C 0.000000 12 H 2.747807 0.000000 13 H 4.686225 2.483615 0.000000 14 H 1.108705 2.455185 4.764034 0.000000 15 S 2.703212 5.050385 6.295153 3.577796 0.000000 16 O 1.432469 3.835541 5.581047 1.995742 1.683336 17 O 3.454903 6.090553 7.502332 4.295862 1.463184 18 H 3.941811 5.551091 5.904708 5.011594 2.419961 19 H 1.106673 3.435197 5.333054 1.803699 2.985053 16 17 18 19 16 O 0.000000 17 O 2.577909 0.000000 18 H 3.655605 3.066717 0.000000 19 H 2.084478 3.286428 4.057709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107033 0.6922336 0.5695676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592355510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787274822094E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041020 0.000039180 0.000098304 2 6 0.000069161 0.000019666 -0.000091573 3 6 0.000003142 -0.000024656 -0.000142999 4 6 0.000008152 -0.000018607 -0.000059542 5 6 -0.000013528 -0.000005308 0.000132745 6 6 0.000039464 0.000035143 0.000213782 7 1 0.000011730 -0.000031129 -0.000055839 8 1 0.000002556 0.000005984 0.000013371 9 1 0.000009523 0.000007048 -0.000015502 10 6 -0.000014481 -0.000119466 -0.000230831 11 6 -0.000029747 -0.000034914 -0.000154856 12 1 -0.000005391 -0.000005084 0.000018615 13 1 -0.000012044 -0.000001503 0.000033945 14 1 -0.000002350 -0.000004619 -0.000015463 15 16 -0.000396598 0.000006474 0.000189093 16 8 0.000018957 -0.000123240 -0.000256698 17 8 0.000271080 0.000221845 0.000374977 18 1 0.000005714 0.000032410 -0.000033924 19 1 -0.000006361 0.000000775 -0.000017603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396598 RMS 0.000115383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051772003 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.45084 # 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 2.991626 -1.059659 -0.173193 2 6 0 1.705377 -1.556891 0.044805 3 6 0 0.634512 -0.673704 0.256725 4 6 0 0.867963 0.716066 0.237751 5 6 0 2.160135 1.206561 0.015257 6 6 0 3.221344 0.320675 -0.184879 7 1 0 -0.978418 -1.109165 1.597867 8 1 0 3.819285 -1.749241 -0.334716 9 1 0 1.535145 -2.631736 0.055225 10 6 0 -0.732350 -1.185336 0.516513 11 6 0 -0.301614 1.645096 0.401022 12 1 0 2.339001 2.281018 -0.005803 13 1 0 4.225842 0.704226 -0.354626 14 1 0 -0.078086 2.690758 0.108028 15 16 0 -2.002988 -0.270676 -0.455999 16 8 0 -1.326171 1.268312 -0.526607 17 8 0 -3.169672 -0.259268 0.427368 18 1 0 -0.840250 -2.259946 0.280867 19 1 0 -0.709009 1.638281 1.429977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426886 1.404165 0.000000 4 C 2.798574 2.429984 1.409368 0.000000 5 C 2.421289 2.800775 2.433357 1.399928 0.000000 6 C 1.399367 2.424080 2.806333 2.423501 1.396786 7 H 4.347454 3.132925 2.142389 2.930956 4.209247 8 H 1.089327 2.156303 3.413116 3.887900 3.407642 9 H 2.155212 1.088293 2.164633 3.418513 3.889053 10 C 3.789391 2.510592 1.482419 2.500807 3.786673 11 C 4.300099 3.795737 2.504793 1.502552 2.530086 12 H 3.407941 3.890191 3.421196 2.161561 1.089447 13 H 2.160440 3.409537 3.894881 3.409752 2.157846 14 H 4.854672 4.607305 3.442312 2.193455 2.687208 15 S 5.064449 3.956909 2.761669 3.114050 4.442512 16 O 4.918101 4.183129 2.868678 2.388188 3.528706 17 O 6.242026 5.059277 3.830495 4.158091 5.543044 18 H 4.041056 2.651458 2.166026 3.431690 4.592334 19 H 4.852189 4.237580 2.920076 2.181450 3.227972 6 7 8 9 10 6 C 0.000000 7 H 4.781279 0.000000 8 H 2.159754 5.211769 0.000000 9 H 3.408468 3.319032 2.479546 0.000000 10 C 4.288556 1.111611 4.664757 2.728808 0.000000 11 C 3.809016 3.078385 5.389308 4.667393 2.865348 12 H 2.157207 5.007032 4.306091 4.978460 4.660645 13 H 1.088550 5.846790 2.487004 4.305401 5.377081 14 H 4.073000 4.179669 5.924451 5.561857 3.952091 15 S 5.264680 2.443599 6.008305 4.284197 1.843070 16 O 4.657756 3.207291 5.968096 4.871965 2.731504 17 O 6.446415 2.625640 7.186537 5.282272 2.608848 18 H 4.834571 1.754388 4.727687 2.414879 1.105423 19 H 4.448767 2.765724 5.924095 5.015897 2.967790 11 12 13 14 15 11 C 0.000000 12 H 2.746406 0.000000 13 H 4.685520 2.483570 0.000000 14 H 1.108701 2.454211 4.762789 0.000000 15 S 2.701730 5.056351 6.305477 3.576796 0.000000 16 O 1.432543 3.838007 5.583245 1.995953 1.682722 17 O 3.442826 6.081625 7.498898 4.285152 1.463427 18 H 3.943846 5.550691 5.903851 5.012009 2.419117 19 H 1.106692 3.430006 5.330106 1.803696 2.979162 16 17 18 19 16 O 0.000000 17 O 2.577220 0.000000 18 H 3.651950 3.074148 0.000000 19 H 2.084703 3.265085 4.066184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136698 0.6916280 0.5691700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610262946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787829571246E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030973 0.000033124 0.000088121 2 6 0.000062706 0.000019095 -0.000077853 3 6 0.000001992 -0.000021646 -0.000124023 4 6 0.000009625 -0.000015449 -0.000054046 5 6 -0.000016168 -0.000007545 0.000113894 6 6 0.000030631 0.000029048 0.000186038 7 1 0.000011456 -0.000027606 -0.000056083 8 1 0.000001242 0.000005275 0.000012079 9 1 0.000008814 0.000006896 -0.000013226 10 6 -0.000016542 -0.000106550 -0.000201877 11 6 -0.000024793 -0.000029910 -0.000136161 12 1 -0.000005449 -0.000005203 0.000015970 13 1 -0.000013053 -0.000002318 0.000029764 14 1 -0.000002008 -0.000004317 -0.000013816 15 16 -0.000349631 0.000007536 0.000183770 16 8 0.000009985 -0.000106981 -0.000218265 17 8 0.000260157 0.000190011 0.000310073 18 1 0.000005180 0.000035520 -0.000028804 19 1 -0.000005117 0.000001020 -0.000015553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349631 RMS 0.000101314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060875407 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.72008 # 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 2.994946 -1.057743 -0.167886 2 6 0 1.707765 -1.556591 0.040286 3 6 0 0.634569 -0.675168 0.248807 4 6 0 0.866916 0.714745 0.234622 5 6 0 2.160229 1.206965 0.022061 6 6 0 3.223645 0.322819 -0.173400 7 1 0 -0.975660 -1.128104 1.586071 8 1 0 3.824176 -1.746143 -0.326324 9 1 0 1.538487 -2.631632 0.046158 10 6 0 -0.731778 -1.191285 0.503178 11 6 0 -0.303361 1.643717 0.392700 12 1 0 2.338186 2.281655 0.005342 13 1 0 4.228965 0.707771 -0.334836 14 1 0 -0.079259 2.688709 0.097765 15 16 0 -2.009219 -0.270445 -0.454168 16 8 0 -1.325222 1.264128 -0.536856 17 8 0 -3.163279 -0.250522 0.445872 18 1 0 -0.837496 -2.263415 0.255212 19 1 0 -0.713439 1.639344 1.420631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427216 1.404328 0.000000 4 C 2.798615 2.429766 1.409271 0.000000 5 C 2.421102 2.800410 2.433408 1.400043 0.000000 6 C 1.399387 2.423992 2.806697 2.423687 1.396700 7 H 4.341317 3.126311 2.141557 2.935574 4.210994 8 H 1.089320 2.156277 3.413408 3.887932 3.407482 9 H 2.155043 1.088302 2.164691 3.418299 3.888697 10 C 3.789015 2.509798 1.482561 2.502178 3.787714 11 C 4.300114 3.796156 2.505523 1.502506 2.529309 12 H 3.407774 3.889831 3.421167 2.161576 1.089453 13 H 2.160489 3.409472 3.895232 3.409942 2.157832 14 H 4.853577 4.606444 3.442097 2.193287 2.686373 15 S 5.073802 3.964168 2.765428 3.117240 4.449026 16 O 4.918443 4.181932 2.866865 2.387984 3.530443 17 O 6.241157 5.059386 3.826593 4.149559 5.535668 18 H 4.039836 2.650310 2.165536 3.431455 4.591759 19 H 4.852813 4.240470 2.923570 2.181518 3.225045 6 7 8 9 10 6 C 0.000000 7 H 4.778606 0.000000 8 H 2.159774 5.203619 0.000000 9 H 3.408334 3.309512 2.479356 0.000000 10 C 4.289013 1.111813 4.663974 2.727191 0.000000 11 C 3.808545 3.091781 5.389314 4.668095 2.869318 12 H 2.157087 5.010662 4.305963 4.978109 4.661956 13 H 1.088539 5.843667 2.487090 4.305280 5.377513 14 H 4.071871 4.193644 5.923222 5.561096 3.955312 15 S 5.273865 2.442621 6.018515 4.290891 1.842909 16 O 4.659437 3.217419 5.968447 4.870080 2.731831 17 O 6.442438 2.618373 7.187329 5.285457 2.607780 18 H 4.833754 1.754767 4.726197 2.413418 1.105498 19 H 4.446887 2.784762 5.924806 5.020118 2.975654 11 12 13 14 15 11 C 0.000000 12 H 2.744956 0.000000 13 H 4.684793 2.483521 0.000000 14 H 1.108700 2.453217 4.761517 0.000000 15 S 2.700214 5.062045 6.315543 3.575747 0.000000 16 O 1.432607 3.840560 5.585637 1.996146 1.682142 17 O 3.430758 6.072241 7.494871 4.274510 1.463668 18 H 3.945869 5.550230 5.902976 5.012309 2.418281 19 H 1.106718 3.424620 5.326992 1.803697 2.973417 16 17 18 19 16 O 0.000000 17 O 2.576504 0.000000 18 H 3.648123 3.081778 0.000000 19 H 2.084903 3.243989 4.074938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163165 0.6910677 0.5688075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635442508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788307136804E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021460 0.000027300 0.000077619 2 6 0.000056379 0.000018545 -0.000064786 3 6 0.000000943 -0.000018807 -0.000105263 4 6 0.000011351 -0.000012306 -0.000048188 5 6 -0.000018129 -0.000009510 0.000095760 6 6 0.000022598 0.000023404 0.000158745 7 1 0.000011201 -0.000023974 -0.000056413 8 1 -0.000000036 0.000004603 0.000010738 9 1 0.000008096 0.000006718 -0.000011054 10 6 -0.000018500 -0.000093786 -0.000172703 11 6 -0.000020012 -0.000025247 -0.000117402 12 1 -0.000005430 -0.000005274 0.000013427 13 1 -0.000013940 -0.000003060 0.000025648 14 1 -0.000001701 -0.000004042 -0.000012094 15 16 -0.000304412 0.000007898 0.000177674 16 8 0.000002446 -0.000091345 -0.000181751 17 8 0.000246985 0.000159003 0.000247109 18 1 0.000004665 0.000038709 -0.000023514 19 1 -0.000003964 0.000001171 -0.000013552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304412 RMS 0.000087803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072921548 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.98931 # 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 2.998183 -1.055879 -0.162423 2 6 0 1.710128 -1.556299 0.035907 3 6 0 0.634601 -0.676620 0.240861 4 6 0 0.865809 0.713422 0.231377 5 6 0 2.160203 1.207319 0.028748 6 6 0 3.225801 0.324892 -0.161917 7 1 0 -0.972903 -1.147429 1.573904 8 1 0 3.828975 -1.743113 -0.317651 9 1 0 1.541841 -2.631519 0.037337 10 6 0 -0.731223 -1.197262 0.489616 11 6 0 -0.305080 1.642416 0.384293 12 1 0 2.337222 2.282229 0.016278 13 1 0 4.231882 0.711214 -0.315056 14 1 0 -0.080358 2.686678 0.087247 15 16 0 -2.015366 -0.270154 -0.452257 16 8 0 -1.324485 1.260041 -0.546901 17 8 0 -3.156500 -0.241897 0.464276 18 1 0 -0.834747 -2.266678 0.228994 19 1 0 -0.717648 1.640654 1.411270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427549 1.404493 0.000000 4 C 2.798665 2.429551 1.409171 0.000000 5 C 2.420914 2.800036 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807058 2.423881 1.396613 7 H 4.335059 3.119497 2.140732 2.940409 4.212921 8 H 1.089312 2.156250 3.413703 3.887975 3.407322 9 H 2.154873 1.088312 2.164749 3.418085 3.888332 10 C 3.788616 2.508975 1.482708 2.503580 3.788767 11 C 4.300145 3.796606 2.506292 1.502463 2.528507 12 H 3.407604 3.889463 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895581 3.410138 2.157817 14 H 4.852472 4.605576 3.441880 2.193113 2.685524 15 S 5.083015 3.971370 2.769107 3.120248 4.455297 16 O 4.919021 4.180946 2.865177 2.387864 3.532308 17 O 6.239826 5.059172 3.822479 4.140754 5.527861 18 H 4.038637 2.649210 2.165042 3.431165 4.591131 19 H 4.853370 4.243375 2.927148 2.181569 3.221983 6 7 8 9 10 6 C 0.000000 7 H 4.775973 0.000000 8 H 2.159796 5.195272 0.000000 9 H 3.408195 3.299621 2.479167 0.000000 10 C 4.289462 1.112012 4.663158 2.725522 0.000000 11 C 3.808062 3.105543 5.389337 4.668835 2.873406 12 H 2.156963 5.014547 4.305834 4.977750 4.663288 13 H 1.088529 5.840592 2.487179 4.305156 5.377935 14 H 4.070725 4.207989 5.921982 5.560328 3.958600 15 S 5.282822 2.441653 6.028603 4.297612 1.842737 16 O 4.661311 3.227590 5.969056 4.868408 2.732154 17 O 6.437945 2.611390 7.187622 5.288381 2.606786 18 H 4.832918 1.755160 4.724748 2.412055 1.105573 19 H 4.444878 2.804463 5.925439 5.024386 2.983856 11 12 13 14 15 11 C 0.000000 12 H 2.743457 0.000000 13 H 4.684043 2.483466 0.000000 14 H 1.108702 2.452205 4.760222 0.000000 15 S 2.698670 5.067465 6.325347 3.574658 0.000000 16 O 1.432661 3.843193 5.588217 1.996319 1.681598 17 O 3.418717 6.062417 7.490258 4.263960 1.463905 18 H 3.947870 5.549701 5.902081 5.012478 2.417451 19 H 1.106750 3.419043 5.323712 1.803703 2.967827 16 17 18 19 16 O 0.000000 17 O 2.575767 0.000000 18 H 3.644118 3.089600 0.000000 19 H 2.085078 3.223165 4.083961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186380 0.6905526 0.5684795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667324249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788709359320E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012487 0.000021753 0.000066772 2 6 0.000050199 0.000018022 -0.000052487 3 6 -0.000000014 -0.000016145 -0.000086770 4 6 0.000013273 -0.000009205 -0.000041957 5 6 -0.000019449 -0.000011198 0.000078469 6 6 0.000015361 0.000018224 0.000132014 7 1 0.000010969 -0.000020231 -0.000056814 8 1 -0.000001270 0.000003974 0.000009332 9 1 0.000007370 0.000006519 -0.000009009 10 6 -0.000020365 -0.000081237 -0.000143370 11 6 -0.000015463 -0.000020960 -0.000098701 12 1 -0.000005341 -0.000005301 0.000010997 13 1 -0.000014703 -0.000003730 0.000021641 14 1 -0.000001430 -0.000003796 -0.000010312 15 16 -0.000260944 0.000007543 0.000170846 16 8 -0.000003668 -0.000076523 -0.000147274 17 8 0.000231725 0.000129111 0.000186290 18 1 0.000004169 0.000041953 -0.000018050 19 1 -0.000002906 0.000001227 -0.000011618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260944 RMS 0.000074973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089367769 at pt 380 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 14.25855 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001357 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 2.765924 -1.139751 -0.433607 2 6 0 1.614085 -1.555139 0.141630 3 6 0 0.632045 -0.606581 0.667667 4 6 0 0.934255 0.819762 0.535263 5 6 0 2.180817 1.198880 -0.125893 6 6 0 3.058486 0.273179 -0.575751 7 1 0 -1.201590 -0.464548 1.803916 8 1 0 3.505516 -1.848135 -0.807148 9 1 0 1.384781 -2.614251 0.252871 10 6 0 -0.573381 -1.047239 1.138264 11 6 0 0.021124 1.772360 0.884810 12 1 0 2.378123 2.266433 -0.230932 13 1 0 3.995355 0.552682 -1.052558 14 1 0 0.134997 2.813658 0.608121 15 16 0 -1.942549 -0.165630 -0.591505 16 8 0 -1.424213 1.184620 -0.548355 17 8 0 -3.208609 -0.652950 -0.150524 18 1 0 -0.834416 -2.097520 1.157678 19 1 0 -0.820947 1.595941 1.543981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459779 1.463174 0.000000 4 C 2.851914 2.501454 1.464008 0.000000 5 C 2.430275 2.824425 2.507613 1.461087 0.000000 6 C 1.449886 2.437965 2.864905 2.458752 1.352626 7 H 4.604734 3.446826 2.161817 2.796564 4.234600 8 H 1.090109 2.136244 3.460256 3.940955 3.391642 9 H 2.133766 1.089346 2.183897 3.474934 3.913707 10 C 3.691923 2.456878 1.367001 2.474322 3.772102 11 C 4.213377 3.763255 2.465713 1.365077 2.452484 12 H 3.434175 3.914967 3.480012 2.182811 1.090703 13 H 2.181497 3.396975 3.951572 3.458734 2.137482 14 H 4.861730 4.635915 3.456681 2.149359 2.707705 15 S 4.810776 3.888170 2.899739 3.242932 4.368161 16 O 4.793028 4.148929 2.985851 2.621015 3.629728 17 O 6.001013 4.915046 3.927112 4.450001 5.698754 18 H 4.051168 2.705862 2.147910 3.467872 4.648165 19 H 4.925495 4.221998 2.780326 2.168109 3.457849 6 7 8 9 10 6 C 0.000000 7 H 4.935109 0.000000 8 H 2.180219 5.557771 0.000000 9 H 3.438772 3.703550 2.491604 0.000000 10 C 4.227506 1.085019 4.589495 2.659671 0.000000 11 C 3.688679 2.709897 5.302047 4.636946 2.892717 12 H 2.134211 4.940973 4.304964 5.004186 4.643974 13 H 1.087746 6.016846 2.462537 4.306821 5.313455 14 H 4.049985 3.736713 5.924163 5.581251 3.960982 15 S 5.020274 2.525157 5.706027 4.216615 2.375701 16 O 4.574502 2.881406 5.793687 4.792060 2.924003 17 O 6.349410 2.807750 6.851212 5.010855 2.959876 18 H 4.876441 1.794168 4.770508 2.451637 1.082408 19 H 4.614429 2.111414 6.008972 4.925233 2.685571 11 12 13 14 15 11 C 0.000000 12 H 2.654135 0.000000 13 H 4.586451 2.495487 0.000000 14 H 1.083432 2.456640 4.772027 0.000000 15 S 3.129109 4.971232 5.998937 3.825109 0.000000 16 O 2.118584 3.965960 5.479534 2.534234 1.446965 17 O 4.169559 6.304034 7.359641 4.875717 1.426483 18 H 3.972704 5.593991 5.935942 5.036015 2.831925 19 H 1.083841 3.719398 5.570203 1.809004 2.986875 16 17 18 19 16 O 0.000000 17 O 2.592104 0.000000 18 H 3.745778 3.071639 0.000000 19 H 2.216074 3.691854 3.713632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973770 0.6881706 0.5905051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9603738163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= -0.008551 0.007191 0.006250 Rot= 0.999979 0.005720 -0.002457 0.001786 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387212205709E-02 A.U. after 19 cycles NFock= 18 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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076946 0.000007260 -0.000123484 2 6 -0.000053954 -0.000054631 -0.000017754 3 6 0.000382705 0.000068859 0.000136330 4 6 0.000480151 -0.000065464 0.000220328 5 6 0.000126770 0.000082662 0.000056953 6 6 0.000089507 -0.000127341 -0.000125638 7 1 0.000081575 -0.000062704 -0.000018720 8 1 -0.000001662 -0.000001230 -0.000015566 9 1 0.000000678 -0.000007272 -0.000016511 10 6 0.000564676 -0.000327426 0.001382069 11 6 0.000928947 0.000628620 0.001404056 12 1 0.000022891 0.000002242 -0.000011207 13 1 -0.000001036 -0.000012087 -0.000024515 14 1 0.000203369 0.000046545 0.000261188 15 16 -0.001736388 0.000032556 -0.001579103 16 8 -0.001266015 0.000155176 -0.001505096 17 8 -0.000154665 -0.000420255 -0.000108652 18 1 0.000087304 -0.000033096 0.000155621 19 1 0.000168201 0.000087588 -0.000070301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736388 RMS 0.000528572 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 = 0.000003255 at pt 24 Maximum DWI gradient std dev = 0.068280361 at pt 20 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.26916 # 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 2.765767 -1.140853 -0.434691 2 6 0 1.614927 -1.555858 0.140562 3 6 0 0.632815 -0.607389 0.670764 4 6 0 0.936515 0.822342 0.538781 5 6 0 2.183886 1.199160 -0.125970 6 6 0 3.059105 0.273235 -0.576986 7 1 0 -1.201266 -0.462166 1.803399 8 1 0 3.505287 -1.848648 -0.809343 9 1 0 1.384772 -2.614934 0.251064 10 6 0 -0.563130 -1.050501 1.153045 11 6 0 0.036362 1.777493 0.900035 12 1 0 2.381330 2.266673 -0.231610 13 1 0 3.995483 0.551218 -1.055799 14 1 0 0.157421 2.820898 0.635595 15 16 0 -1.949386 -0.164044 -0.598142 16 8 0 -1.436115 1.183103 -0.560937 17 8 0 -3.210001 -0.656698 -0.151507 18 1 0 -0.825270 -2.100290 1.174170 19 1 0 -0.819722 1.599051 1.539474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351880 0.000000 3 C 2.460914 1.464667 0.000000 4 C 2.854461 2.504926 1.467578 0.000000 5 C 2.430958 2.825753 2.510822 1.462813 0.000000 6 C 1.451185 2.438464 2.866925 2.460049 1.351577 7 H 4.605108 3.448497 2.160511 2.796307 4.235768 8 H 1.090058 2.135768 3.461580 3.943376 3.391494 9 H 2.133148 1.089415 2.184450 3.478302 3.915106 10 C 3.689258 2.454473 1.363535 2.476650 3.773984 11 C 4.212824 3.765619 2.469004 1.361283 2.449288 12 H 3.435152 3.916329 3.483076 2.183365 1.090747 13 H 2.181990 3.396777 3.953597 3.460272 2.136889 14 H 4.862556 4.639544 3.461270 2.147227 2.704917 15 S 4.818043 3.897070 2.911089 3.254839 4.377809 16 O 4.803386 4.159671 3.000570 2.639868 3.646075 17 O 6.002034 4.916678 3.930115 4.456193 5.704287 18 H 4.050247 2.705423 2.146668 3.471223 4.650996 19 H 4.925458 4.223496 2.780809 2.165417 3.457641 6 7 8 9 10 6 C 0.000000 7 H 4.935363 0.000000 8 H 2.180700 5.558812 0.000000 9 H 3.439560 3.705637 2.491634 0.000000 10 C 4.226804 1.084581 4.586940 2.656190 0.000000 11 C 3.685289 2.713644 5.301349 4.640343 2.901887 12 H 2.133650 4.941945 4.304988 5.005616 4.646585 13 H 1.087815 6.017322 2.461786 4.306764 5.312763 14 H 4.047309 3.740095 5.924585 5.585922 3.971734 15 S 5.027588 2.532974 5.712788 4.224290 2.402950 16 O 4.586406 2.890009 5.802643 4.800191 2.947681 17 O 6.351968 2.809718 6.851904 5.010858 2.977057 18 H 4.877350 1.794645 4.769840 2.449749 1.082230 19 H 4.613295 2.112783 6.009099 4.927217 2.689850 11 12 13 14 15 11 C 0.000000 12 H 2.649300 0.000000 13 H 4.582977 2.495509 0.000000 14 H 1.083180 2.450506 4.768960 0.000000 15 S 3.155518 4.979742 6.005207 3.856244 0.000000 16 O 2.157760 3.981892 5.490576 2.579422 1.442094 17 O 4.191647 6.309953 7.361781 4.904359 1.425252 18 H 3.981804 5.597220 5.936575 5.047161 2.855482 19 H 1.083330 3.718762 5.569524 1.806853 2.992331 16 17 18 19 16 O 0.000000 17 O 2.588276 0.000000 18 H 3.763562 3.086797 0.000000 19 H 2.228157 3.696114 3.717338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829092 0.6852732 0.5889550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5779107384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000380 0.000090 0.000334 Rot= 1.000000 -0.000049 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422940286796E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042892 -0.000073870 -0.000187679 2 6 0.000022420 -0.000080319 -0.000084118 3 6 0.000354586 0.000025936 0.000339033 4 6 0.000535423 0.000119350 0.000423282 5 6 0.000333190 0.000066934 0.000063194 6 6 0.000119165 -0.000100369 -0.000189031 7 1 0.000065508 -0.000028262 -0.000001073 8 1 -0.000004349 -0.000005132 -0.000028242 9 1 -0.000000572 -0.000007790 -0.000022942 10 6 0.001162852 -0.000417402 0.002060338 11 6 0.001749133 0.000803281 0.002083025 12 1 0.000038684 0.000001821 -0.000009236 13 1 -0.000001131 -0.000018503 -0.000039073 14 1 0.000285621 0.000049236 0.000368650 15 16 -0.002648719 0.000337283 -0.002451201 16 8 -0.002053040 -0.000004292 -0.002299818 17 8 -0.000256316 -0.000716571 -0.000187971 18 1 0.000125355 -0.000038410 0.000224669 19 1 0.000129297 0.000087080 -0.000061808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648719 RMS 0.000820300 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038872628 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.53830 # 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 2.765648 -1.141912 -0.435993 2 6 0 1.615733 -1.556441 0.139593 3 6 0 0.634006 -0.607912 0.673911 4 6 0 0.939206 0.824666 0.542406 5 6 0 2.187123 1.199353 -0.125740 6 6 0 3.059845 0.273092 -0.578326 7 1 0 -1.199889 -0.459901 1.804260 8 1 0 3.504797 -1.849300 -0.812003 9 1 0 1.384612 -2.615459 0.249202 10 6 0 -0.553017 -1.053246 1.167908 11 6 0 0.051072 1.782322 0.915034 12 1 0 2.384847 2.266792 -0.231973 13 1 0 3.995574 0.549682 -1.059352 14 1 0 0.180417 2.827790 0.663875 15 16 0 -1.956535 -0.162547 -0.604933 16 8 0 -1.447792 1.182098 -0.573490 17 8 0 -3.211556 -0.660885 -0.152549 18 1 0 -0.815405 -2.102746 1.191865 19 1 0 -0.817463 1.602549 1.536377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351088 0.000000 3 C 2.461898 1.465944 0.000000 4 C 2.856674 2.507911 1.470620 0.000000 5 C 2.431557 2.826887 2.513528 1.464277 0.000000 6 C 1.452256 2.438864 2.868617 2.461175 1.350717 7 H 4.605362 3.449818 2.159344 2.796089 4.236729 8 H 1.090011 2.135384 3.462720 3.945475 3.391387 9 H 2.132626 1.089472 2.184956 3.481209 3.916299 10 C 3.686991 2.452370 1.360654 2.478817 3.775725 11 C 4.212522 3.767866 2.472079 1.358212 2.446585 12 H 3.435971 3.917488 3.485685 2.183865 1.090782 13 H 2.182379 3.396595 3.955295 3.461593 2.136398 14 H 4.863298 4.642897 3.465530 2.145465 2.702253 15 S 4.825631 3.906195 2.923131 3.267460 4.387972 16 O 4.813834 4.170524 3.015631 2.659087 3.662429 17 O 6.003224 4.918342 3.933725 4.463032 5.710249 18 H 4.049329 2.704840 2.145600 3.474220 4.653506 19 H 4.925545 4.225005 2.781501 2.163092 3.457273 6 7 8 9 10 6 C 0.000000 7 H 4.935517 0.000000 8 H 2.181086 5.559616 0.000000 9 H 3.440194 3.707328 2.491654 0.000000 10 C 4.226261 1.084179 4.584715 2.653100 0.000000 11 C 3.682474 2.717203 5.300902 4.643506 2.910209 12 H 2.133172 4.942816 4.304989 5.006833 4.649018 13 H 1.087876 6.017671 2.461129 4.306686 5.312226 14 H 4.044830 3.743613 5.924938 5.590260 3.981760 15 S 5.035331 2.542665 5.719630 4.231973 2.430261 16 O 4.598381 2.900226 5.811575 4.808407 2.971506 17 O 6.354846 2.813592 6.852490 5.010641 2.994225 18 H 4.878089 1.794936 4.769054 2.447767 1.082069 19 H 4.612260 2.114642 6.009333 4.929254 2.694243 11 12 13 14 15 11 C 0.000000 12 H 2.645155 0.000000 13 H 4.580032 2.495488 0.000000 14 H 1.082965 2.444745 4.765995 0.000000 15 S 3.181713 4.988826 6.011769 3.888258 0.000000 16 O 2.196034 3.997789 5.501476 2.624964 1.438012 17 O 4.213518 6.316433 7.364135 4.933850 1.424103 18 H 3.990135 5.600160 5.937076 5.057729 2.880110 19 H 1.082930 3.717939 5.568811 1.805059 2.999709 16 17 18 19 16 O 0.000000 17 O 2.585467 0.000000 18 H 3.782406 3.102894 0.000000 19 H 2.241792 3.702335 3.721278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684850 0.6822735 0.5873572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1880497650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470620834011E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030465 -0.000112815 -0.000254410 2 6 0.000058746 -0.000075364 -0.000106248 3 6 0.000396927 0.000034057 0.000456948 4 6 0.000627535 0.000191574 0.000556950 5 6 0.000471820 0.000047852 0.000110103 6 6 0.000153967 -0.000113777 -0.000238994 7 1 0.000072167 -0.000012389 0.000022588 8 1 -0.000009172 -0.000008910 -0.000040720 9 1 -0.000003055 -0.000006196 -0.000027078 10 6 0.001455968 -0.000391207 0.002442589 11 6 0.002116468 0.000856605 0.002420335 12 1 0.000051411 0.000000163 -0.000003780 13 1 -0.000001356 -0.000022842 -0.000050582 14 1 0.000329356 0.000044349 0.000427423 15 16 -0.003260306 0.000468485 -0.002994257 16 8 -0.002433904 0.000011205 -0.002717730 17 8 -0.000337730 -0.000964838 -0.000234032 18 1 0.000152033 -0.000034718 0.000272750 19 1 0.000128660 0.000088765 -0.000041855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260306 RMS 0.000986798 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 = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021725848 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.80747 # 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 2.765538 -1.142952 -0.437566 2 6 0 1.616513 -1.556879 0.138724 3 6 0 0.635630 -0.608149 0.677187 4 6 0 0.942381 0.826767 0.546212 5 6 0 2.190611 1.199445 -0.125155 6 6 0 3.060731 0.272746 -0.579785 7 1 0 -1.197445 -0.457529 1.806490 8 1 0 3.503977 -1.850123 -0.815242 9 1 0 1.384284 -2.615810 0.247311 10 6 0 -0.543046 -1.055347 1.182832 11 6 0 0.065239 1.786767 0.929746 12 1 0 2.388803 2.266778 -0.231865 13 1 0 3.995659 0.548044 -1.063225 14 1 0 0.203429 2.834125 0.692337 15 16 0 -1.964035 -0.161086 -0.611915 16 8 0 -1.459267 1.181569 -0.585957 17 8 0 -3.213233 -0.665610 -0.153644 18 1 0 -0.805028 -2.104700 1.210590 19 1 0 -0.814078 1.606205 1.534864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462762 1.467025 0.000000 4 C 2.858585 2.510432 1.473172 0.000000 5 C 2.432070 2.827816 2.515773 1.465503 0.000000 6 C 1.453123 2.439170 2.870030 2.462156 1.350025 7 H 4.605521 3.450851 2.158280 2.795813 4.237420 8 H 1.089964 2.135080 3.463706 3.947286 3.391315 9 H 2.132188 1.089520 2.185401 3.483670 3.917277 10 C 3.685117 2.450590 1.358285 2.480752 3.777273 11 C 4.212412 3.769899 2.474825 1.355757 2.444375 12 H 3.436641 3.918434 3.487864 2.184301 1.090810 13 H 2.182685 3.396428 3.956717 3.462727 2.136001 14 H 4.863972 4.645881 3.469334 2.144036 2.699882 15 S 4.833561 3.915612 2.935967 3.280910 4.398757 16 O 4.824354 4.181469 3.031042 2.678732 3.678895 17 O 6.004512 4.919988 3.937934 4.470583 5.716709 18 H 4.048496 2.704231 2.144686 3.476829 4.655689 19 H 4.925646 4.226355 2.782199 2.161043 3.456772 6 7 8 9 10 6 C 0.000000 7 H 4.935552 0.000000 8 H 2.181394 5.560231 0.000000 9 H 3.440685 3.708712 2.491664 0.000000 10 C 4.225856 1.083778 4.582834 2.650443 0.000000 11 C 3.680206 2.720278 5.300649 4.646319 2.917477 12 H 2.132768 4.943471 4.304975 5.007827 4.651195 13 H 1.087931 6.017870 2.460579 4.306594 5.311824 14 H 4.042664 3.746834 5.925250 5.594127 3.990715 15 S 5.043562 2.554256 5.726547 4.239714 2.457647 16 O 4.610464 2.911871 5.820440 4.816659 2.995308 17 O 6.358044 2.819366 6.852860 5.010111 3.011305 18 H 4.878708 1.795066 4.768263 2.445860 1.081918 19 H 4.611290 2.116541 6.009559 4.931126 2.698378 11 12 13 14 15 11 C 0.000000 12 H 2.641723 0.000000 13 H 4.577617 2.495435 0.000000 14 H 1.082783 2.439650 4.763315 0.000000 15 S 3.207617 4.998616 6.018679 3.920494 0.000000 16 O 2.233325 4.013814 5.512292 2.670119 1.434639 17 O 4.235122 6.323592 7.366710 4.963608 1.423043 18 H 3.997469 5.602772 5.937498 5.067304 2.905590 19 H 1.082575 3.717006 5.568064 1.803596 3.009050 16 17 18 19 16 O 0.000000 17 O 2.583672 0.000000 18 H 3.801996 3.119545 0.000000 19 H 2.257092 3.710545 3.725058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541727 0.6791666 0.5857132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7925473920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524214371791E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016423 -0.000135047 -0.000314107 2 6 0.000077937 -0.000057333 -0.000107684 3 6 0.000441945 0.000057120 0.000535670 4 6 0.000703674 0.000221217 0.000642884 5 6 0.000571362 0.000025073 0.000167064 6 6 0.000182322 -0.000132516 -0.000271424 7 1 0.000079329 0.000001495 0.000045760 8 1 -0.000015003 -0.000012154 -0.000051938 9 1 -0.000005832 -0.000003610 -0.000028455 10 6 0.001585103 -0.000300415 0.002594244 11 6 0.002242712 0.000824153 0.002522030 12 1 0.000061535 -0.000001789 0.000004227 13 1 -0.000001301 -0.000025658 -0.000057882 14 1 0.000341407 0.000033724 0.000445242 15 16 -0.003612691 0.000540504 -0.003269195 16 8 -0.002579862 0.000055860 -0.002874784 17 8 -0.000382263 -0.001150345 -0.000264136 18 1 0.000165595 -0.000025730 0.000297678 19 1 0.000127608 0.000085452 -0.000015192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612691 RMS 0.001063207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015050609 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.07666 # 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 2.765393 -1.143993 -0.439430 2 6 0 1.617269 -1.557182 0.137958 3 6 0 0.637661 -0.608122 0.680644 4 6 0 0.946029 0.828694 0.550228 5 6 0 2.194385 1.199442 -0.124213 6 6 0 3.061758 0.272217 -0.581353 7 1 0 -1.194068 -0.454896 1.809893 8 1 0 3.502781 -1.851117 -0.819112 9 1 0 1.383791 -2.615992 0.245437 10 6 0 -0.533207 -1.056775 1.197733 11 6 0 0.078922 1.790813 0.944148 12 1 0 2.393256 2.266643 -0.231200 13 1 0 3.995768 0.546290 -1.067364 14 1 0 0.226075 2.839809 0.720487 15 16 0 -1.971863 -0.159629 -0.619054 16 8 0 -1.470605 1.181411 -0.598307 17 8 0 -3.214986 -0.670864 -0.154805 18 1 0 -0.794355 -2.106062 1.230015 19 1 0 -0.809684 1.609858 1.534855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463527 1.467943 0.000000 4 C 2.860245 2.512556 1.475310 0.000000 5 C 2.432509 2.828564 2.517633 1.466533 0.000000 6 C 1.453831 2.439397 2.871216 2.463017 1.349466 7 H 4.605609 3.451669 2.157293 2.795421 4.237832 8 H 1.089920 2.134839 3.464566 3.948856 3.391268 9 H 2.131817 1.089560 2.185786 3.485742 3.918066 10 C 3.683567 2.449097 1.356319 2.482418 3.778600 11 C 4.212422 3.771674 2.477198 1.353780 2.442601 12 H 3.437191 3.919193 3.489677 2.184672 1.090831 13 H 2.182929 3.396270 3.957914 3.463706 2.135678 14 H 4.864588 4.648472 3.472638 2.142873 2.697882 15 S 4.841779 3.925314 2.949572 3.295162 4.410166 16 O 4.834917 4.192487 3.046790 2.698826 3.695571 17 O 6.005813 4.921581 3.942689 4.478816 5.723660 18 H 4.047767 2.703661 2.143898 3.479057 4.657559 19 H 4.925715 4.227477 2.782789 2.159221 3.456209 6 7 8 9 10 6 C 0.000000 7 H 4.935464 0.000000 8 H 2.181646 5.560710 0.000000 9 H 3.441062 3.709881 2.491669 0.000000 10 C 4.225535 1.083391 4.581249 2.648189 0.000000 11 C 3.678396 2.722724 5.300524 4.648743 2.923656 12 H 2.132425 4.943858 4.304955 5.008625 4.653079 13 H 1.087978 6.017921 2.460127 4.306494 5.311506 14 H 4.040843 3.749493 5.925534 5.597477 3.998455 15 S 5.052252 2.567476 5.733488 4.247526 2.485018 16 O 4.622687 2.924620 5.829199 4.824910 3.018933 17 O 6.361514 2.826798 6.852933 5.009238 3.028237 18 H 4.879228 1.795098 4.767525 2.444124 1.081777 19 H 4.610388 2.118161 6.009731 4.932721 2.702040 11 12 13 14 15 11 C 0.000000 12 H 2.638939 0.000000 13 H 4.575664 2.495361 0.000000 14 H 1.082622 2.435344 4.761011 0.000000 15 S 3.233193 5.009140 6.025937 3.952459 0.000000 16 O 2.269707 4.030127 5.523099 2.714447 1.431809 17 O 4.256451 6.331442 7.369477 4.993182 1.422056 18 H 4.003744 5.605047 5.937860 5.075681 2.931584 19 H 1.082266 3.716065 5.567323 1.802435 3.020110 16 17 18 19 16 O 0.000000 17 O 2.582728 0.000000 18 H 3.821983 3.136395 0.000000 19 H 2.273931 3.720500 3.728434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400546 0.6759660 0.5840307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3943655564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579754332955E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001001 -0.000146904 -0.000365292 2 6 0.000086077 -0.000035709 -0.000096736 3 6 0.000483311 0.000084739 0.000588038 4 6 0.000762703 0.000226667 0.000694796 5 6 0.000641497 0.000003770 0.000223591 6 6 0.000203586 -0.000150768 -0.000289112 7 1 0.000085354 0.000013446 0.000064418 8 1 -0.000021193 -0.000014669 -0.000061654 9 1 -0.000008401 -0.000000861 -0.000027754 10 6 0.001606063 -0.000182710 0.002592261 11 6 0.002222982 0.000747624 0.002478037 12 1 0.000069627 -0.000003610 0.000013374 13 1 -0.000000870 -0.000027452 -0.000061510 14 1 0.000331747 0.000022029 0.000434299 15 16 -0.003773957 0.000575086 -0.003353817 16 8 -0.002586313 0.000103329 -0.002864025 17 8 -0.000396258 -0.001278550 -0.000284103 18 1 0.000168380 -0.000014225 0.000304044 19 1 0.000126666 0.000078769 0.000011147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773957 RMS 0.001080318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011741485 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34586 # 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 2.765175 -1.145049 -0.441603 2 6 0 1.618006 -1.557365 0.137300 3 6 0 0.640087 -0.607850 0.684331 4 6 0 0.950146 0.830489 0.554477 5 6 0 2.198481 1.199355 -0.122911 6 6 0 3.062923 0.271519 -0.583018 7 1 0 -1.189872 -0.451897 1.814295 8 1 0 3.501167 -1.852281 -0.823663 9 1 0 1.383137 -2.616018 0.243623 10 6 0 -0.523504 -1.057521 1.212534 11 6 0 0.092172 1.794469 0.958214 12 1 0 2.398264 2.266398 -0.229912 13 1 0 3.995927 0.544403 -1.071713 14 1 0 0.248055 2.844815 0.747906 15 16 0 -1.979994 -0.158154 -0.626315 16 8 0 -1.481872 1.181549 -0.610513 17 8 0 -3.216777 -0.676637 -0.156045 18 1 0 -0.783588 -2.106770 1.249818 19 1 0 -0.804373 1.613390 1.536263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464205 1.468723 0.000000 4 C 2.861688 2.514343 1.477098 0.000000 5 C 2.432887 2.829164 2.519171 1.467398 0.000000 6 C 1.454414 2.439561 2.872212 2.463771 1.349014 7 H 4.605640 3.452325 2.156360 2.794876 4.237963 8 H 1.089877 2.134647 3.465319 3.950219 3.391243 9 H 2.131504 1.089594 2.186112 3.487481 3.918699 10 C 3.682287 2.447864 1.354676 2.483801 3.779697 11 C 4.212505 3.773176 2.479185 1.352176 2.441214 12 H 3.437646 3.919798 3.491179 2.184982 1.090845 13 H 2.183126 3.396123 3.958920 3.464552 2.135416 14 H 4.865166 4.650677 3.475432 2.141928 2.696297 15 S 4.850227 3.935290 2.963924 3.310197 4.422205 16 O 4.845513 4.203584 3.062888 2.719404 3.712556 17 O 6.007054 4.923095 3.947957 4.487707 5.731096 18 H 4.047163 2.703183 2.143219 3.480923 4.659140 19 H 4.925709 4.228322 2.783192 2.157585 3.455635 6 7 8 9 10 6 C 0.000000 7 H 4.935251 0.000000 8 H 2.181856 5.561091 0.000000 9 H 3.441350 3.710903 2.491675 0.000000 10 C 4.225259 1.083025 4.579925 2.646315 0.000000 11 C 3.676973 2.724458 5.300482 4.650766 2.928752 12 H 2.132134 4.943949 4.304934 5.009262 4.654656 13 H 1.088019 6.017821 2.459758 4.306395 5.311234 14 H 4.039392 3.751417 5.925814 5.600304 4.004924 15 S 5.061373 2.582084 5.740395 4.255413 2.512288 16 O 4.635091 2.938214 5.837828 4.833150 3.042270 17 O 6.365213 2.835682 6.852636 5.008008 3.044963 18 H 4.879672 1.795078 4.766887 2.442634 1.081646 19 H 4.609549 2.119274 6.009808 4.933965 2.705079 11 12 13 14 15 11 C 0.000000 12 H 2.636744 0.000000 13 H 4.574120 2.495281 0.000000 14 H 1.082476 2.431890 4.759144 0.000000 15 S 3.258427 5.020432 6.033540 3.983781 0.000000 16 O 2.305253 4.046877 5.533981 2.757609 1.429398 17 O 4.277509 6.340000 7.372414 5.022232 1.421130 18 H 4.008947 5.606995 5.938181 5.082755 2.957764 19 H 1.082000 3.715196 5.566611 1.801533 3.032688 16 17 18 19 16 O 0.000000 17 O 2.582497 0.000000 18 H 3.842066 3.153116 0.000000 19 H 2.292190 3.731999 3.731229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261834 0.6726835 0.5823137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9955677755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634726722842E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021638 -0.000152477 -0.000406715 2 6 0.000087702 -0.000015558 -0.000079158 3 6 0.000516551 0.000110320 0.000622079 4 6 0.000803903 0.000220069 0.000722433 5 6 0.000689249 -0.000014069 0.000273623 6 6 0.000217673 -0.000165303 -0.000294730 7 1 0.000089089 0.000023617 0.000077686 8 1 -0.000027288 -0.000016373 -0.000069678 9 1 -0.000010514 0.000001619 -0.000025623 10 6 0.001559306 -0.000062406 0.002491226 11 6 0.002121887 0.000654097 0.002347536 12 1 0.000075964 -0.000005155 0.000022531 13 1 -0.000000130 -0.000028514 -0.000062205 14 1 0.000308901 0.000012153 0.000404731 15 16 -0.003795856 0.000584228 -0.003307854 16 8 -0.002515111 0.000142373 -0.002749340 17 8 -0.000387165 -0.001356279 -0.000297115 18 1 0.000163028 -0.000002388 0.000296423 19 1 0.000124448 0.000070045 0.000034151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795856 RMS 0.001059479 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= -0.0000080097 Current lowest Hessian eigenvalue = 0.0000446006 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009882154 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.61506 # 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 2.764850 -1.146132 -0.444098 2 6 0 1.618727 -1.557444 0.136759 3 6 0 0.642897 -0.607356 0.688284 4 6 0 0.954729 0.832185 0.558978 5 6 0 2.202922 1.199193 -0.121251 6 6 0 3.064220 0.270665 -0.584766 7 1 0 -1.184960 -0.448470 1.819538 8 1 0 3.499097 -1.853608 -0.828935 9 1 0 1.382332 -2.615903 0.241907 10 6 0 -0.513949 -1.057599 1.227159 11 6 0 0.105041 1.797767 0.971918 12 1 0 2.403874 2.266056 -0.227953 13 1 0 3.996161 0.542370 -1.076221 14 1 0 0.269170 2.849172 0.774258 15 16 0 -1.988398 -0.156657 -0.633669 16 8 0 -1.493138 1.181928 -0.622547 17 8 0 -3.218574 -0.682907 -0.157377 18 1 0 -0.772914 -2.106797 1.269691 19 1 0 -0.798234 1.616735 1.538978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464803 1.469385 0.000000 4 C 2.862942 2.515847 1.478593 0.000000 5 C 2.433217 2.829647 2.520446 1.468125 0.000000 6 C 1.454897 2.439679 2.873045 2.464429 1.348646 7 H 4.605625 3.452858 2.155468 2.794165 4.237830 8 H 1.089835 2.134495 3.465974 3.951404 3.391236 9 H 2.131241 1.089622 2.186385 3.488938 3.919211 10 C 3.681231 2.446860 1.353291 2.484907 3.780570 11 C 4.212627 3.774410 2.480797 1.350865 2.440166 12 H 3.438030 3.920283 3.492424 2.185239 1.090854 13 H 2.183288 3.395987 3.959764 3.465282 2.135203 14 H 4.865723 4.652523 3.477736 2.141162 2.695137 15 S 4.858844 3.945518 2.978993 3.325990 4.434869 16 O 4.856148 4.214784 3.079360 2.740506 3.729940 17 O 6.008173 4.924511 3.953708 4.497235 5.739008 18 H 4.046693 2.702827 2.142633 3.482453 4.660461 19 H 4.925605 4.228868 2.783364 2.156107 3.455088 6 7 8 9 10 6 C 0.000000 7 H 4.934913 0.000000 8 H 2.182034 5.561404 0.000000 9 H 3.441571 3.711829 2.491684 0.000000 10 C 4.225003 1.082685 4.578831 2.644790 0.000000 11 C 3.675873 2.725462 5.300493 4.652405 2.932816 12 H 2.131890 4.943744 4.304918 5.009775 4.655934 13 H 1.088055 6.017574 2.459458 4.306304 5.310984 14 H 4.038310 3.752539 5.926111 5.602640 4.010144 15 S 5.070892 2.597862 5.747205 4.263372 2.539366 16 O 4.647724 2.952448 5.846322 4.841398 3.065242 17 O 6.369102 2.845827 6.851907 5.006420 3.061426 18 H 4.880055 1.795038 4.766384 2.441437 1.081521 19 H 4.608768 2.119751 6.009770 4.934824 2.707417 11 12 13 14 15 11 C 0.000000 12 H 2.635074 0.000000 13 H 4.572932 2.495201 0.000000 14 H 1.082340 2.429282 4.757738 0.000000 15 S 3.283317 5.032514 6.041476 4.014210 0.000000 16 O 2.340032 4.064202 5.545021 2.799374 1.427311 17 O 4.298309 6.349274 7.375498 5.050533 1.420256 18 H 4.013115 5.608633 5.938473 5.088519 2.983827 19 H 1.081774 3.714452 5.565945 1.800847 3.046605 16 17 18 19 16 O 0.000000 17 O 2.582851 0.000000 18 H 3.861995 3.169422 0.000000 19 H 2.311739 3.744865 3.733342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125910 0.6693314 0.5805645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5975972853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687607416558E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043879 -0.000154015 -0.000437654 2 6 0.000085614 0.000001082 -0.000058707 3 6 0.000539987 0.000131002 0.000641722 4 6 0.000828235 0.000207944 0.000732247 5 6 0.000719187 -0.000028113 0.000314524 6 6 0.000225226 -0.000175221 -0.000290957 7 1 0.000090370 0.000031846 0.000085943 8 1 -0.000032941 -0.000017270 -0.000075847 9 1 -0.000012094 0.000003663 -0.000022632 10 6 0.001472098 0.000045952 0.002330733 11 6 0.001980082 0.000560748 0.002170145 12 1 0.000080686 -0.000006436 0.000030901 13 1 0.000000766 -0.000029021 -0.000060750 14 1 0.000279636 0.000005367 0.000364979 15 16 -0.003718777 0.000573622 -0.003176866 16 8 -0.002404672 0.000171227 -0.002574583 17 8 -0.000362467 -0.001391389 -0.000304766 18 1 0.000152189 0.000008261 0.000279176 19 1 0.000120755 0.000060751 0.000052393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718777 RMS 0.001015360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008541462 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.88426 # 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 2.764393 -1.147248 -0.446919 2 6 0 1.619433 -1.557435 0.136339 3 6 0 0.646078 -0.606659 0.692525 4 6 0 0.959770 0.833809 0.563743 5 6 0 2.207725 1.198965 -0.119236 6 6 0 3.065646 0.269664 -0.586582 7 1 0 -1.179432 -0.444597 1.825482 8 1 0 3.496545 -1.855089 -0.834950 9 1 0 1.381386 -2.615663 0.240322 10 6 0 -0.504558 -1.057042 1.241538 11 6 0 0.117579 1.800755 0.985234 12 1 0 2.410120 2.265623 -0.225296 13 1 0 3.996486 0.540179 -1.080841 14 1 0 0.289318 2.852951 0.799303 15 16 0 -1.997038 -0.155144 -0.641085 16 8 0 -1.504472 1.182513 -0.634381 17 8 0 -3.220348 -0.689643 -0.158807 18 1 0 -0.762489 -2.106147 1.289357 19 1 0 -0.791350 1.619875 1.542868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864033 2.517117 1.479844 0.000000 5 C 2.433511 2.830044 2.521503 1.468737 0.000000 6 C 1.455301 2.439762 2.873737 2.464998 1.348347 7 H 4.605570 3.453296 2.154610 2.793295 4.237459 8 H 1.089795 2.134374 3.466543 3.952435 3.391246 9 H 2.131021 1.089645 2.186609 3.490160 3.919631 10 C 3.680361 2.446057 1.352118 2.485756 3.781237 11 C 4.212767 3.775397 2.482062 1.349787 2.439408 12 H 3.438359 3.920680 3.493457 2.185449 1.090858 13 H 2.183420 3.395864 3.960467 3.465907 2.135029 14 H 4.866278 4.654055 3.479595 2.140544 2.694377 15 S 4.867566 3.955967 2.994736 3.342507 4.448143 16 O 4.866840 4.226121 3.096236 2.762170 3.747806 17 O 6.009120 4.925814 3.959911 4.507369 5.747380 18 H 4.046360 2.702607 2.142133 3.483681 4.661552 19 H 4.925396 4.229125 2.783296 2.154764 3.454592 6 7 8 9 10 6 C 0.000000 7 H 4.934461 0.000000 8 H 2.182186 5.561667 0.000000 9 H 3.441746 3.712687 2.491702 0.000000 10 C 4.224751 1.082375 4.577937 2.643580 0.000000 11 C 3.675043 2.725777 5.300535 4.653692 2.935941 12 H 2.131687 4.943265 4.304911 5.010194 4.656936 13 H 1.088087 6.017194 2.459210 4.306223 5.310739 14 H 4.037579 3.752879 5.926443 5.604535 4.014207 15 S 5.080768 2.614616 5.753856 4.271391 2.566162 16 O 4.660638 2.967165 5.854692 4.849682 3.087800 17 O 6.373145 2.857060 6.850699 5.004479 3.077574 18 H 4.880393 1.794999 4.766034 2.440549 1.081405 19 H 4.608041 2.119558 6.009612 4.935301 2.709047 11 12 13 14 15 11 C 0.000000 12 H 2.633862 0.000000 13 H 4.572049 2.495129 0.000000 14 H 1.082211 2.427459 4.756779 0.000000 15 S 3.307878 5.045397 6.049726 4.043609 0.000000 16 O 2.374115 4.082218 5.556298 2.839629 1.425479 17 O 4.318873 6.359259 7.378705 5.077963 1.419425 18 H 4.016328 5.609990 5.938747 5.093045 3.009507 19 H 1.081585 3.713866 5.565336 1.800336 3.061703 16 17 18 19 16 O 0.000000 17 O 2.583674 0.000000 18 H 3.881571 3.185079 0.000000 19 H 2.332433 3.758936 3.734748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992937 0.6659217 0.5787840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2014149120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000064 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737543369166E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065754 -0.000152749 -0.000457674 2 6 0.000081487 0.000013896 -0.000038078 3 6 0.000553043 0.000146068 0.000648836 4 6 0.000837299 0.000193790 0.000728539 5 6 0.000734625 -0.000038884 0.000345532 6 6 0.000227254 -0.000180721 -0.000280254 7 1 0.000089495 0.000037966 0.000090019 8 1 -0.000037892 -0.000017436 -0.000080030 9 1 -0.000013166 0.000005251 -0.000019251 10 6 0.001363043 0.000134979 0.002139082 11 6 0.001823062 0.000477372 0.001972395 12 1 0.000083896 -0.000007536 0.000037995 13 1 0.000001675 -0.000029084 -0.000057862 14 1 0.000248773 0.000001668 0.000321436 15 16 -0.003574107 0.000547187 -0.002994761 16 8 -0.002278353 0.000191197 -0.002369580 17 8 -0.000328419 -0.001391934 -0.000307910 18 1 0.000138197 0.000016879 0.000256111 19 1 0.000115843 0.000052090 0.000065455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574107 RMS 0.000958016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007515617 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.15346 # 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 2.763784 -1.148402 -0.450055 2 6 0 1.620123 -1.557351 0.136046 3 6 0 0.649608 -0.605778 0.697057 4 6 0 0.965253 0.835384 0.568773 5 6 0 2.212897 1.198677 -0.116870 6 6 0 3.067191 0.268526 -0.588448 7 1 0 -1.173379 -0.440297 1.832007 8 1 0 3.493500 -1.856713 -0.841695 9 1 0 1.380307 -2.615311 0.238889 10 6 0 -0.495352 -1.055902 1.255606 11 6 0 0.129838 1.803496 0.998140 12 1 0 2.417019 2.265103 -0.221937 13 1 0 3.996912 0.537825 -1.085532 14 1 0 0.308492 2.856250 0.822897 15 16 0 -2.005877 -0.153626 -0.648535 16 8 0 -1.515943 1.183279 -0.645988 17 8 0 -3.222077 -0.696810 -0.160340 18 1 0 -0.752434 -2.104855 1.308576 19 1 0 -0.783806 1.622839 1.547781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465775 1.470416 0.000000 4 C 2.864985 2.518192 1.480891 0.000000 5 C 2.433777 2.830378 2.522382 1.469253 0.000000 6 C 1.455642 2.439821 2.874307 2.465489 1.348104 7 H 4.605483 3.453657 2.153782 2.792287 4.236889 8 H 1.089757 2.134276 3.467033 3.953333 3.391272 9 H 2.130839 1.089664 2.186792 3.491188 3.919984 10 C 3.679647 2.445424 1.351118 2.486377 3.781723 11 C 4.212914 3.776169 2.483025 1.348894 2.438891 12 H 3.438649 3.921014 3.494317 2.185622 1.090857 13 H 2.183529 3.395753 3.961048 3.466443 2.134886 14 H 4.866837 4.655321 3.481068 2.140049 2.693969 15 S 4.876335 3.966596 3.011089 3.359701 4.462000 16 O 4.877621 4.237634 3.113536 2.784422 3.766225 17 O 6.009858 4.926994 3.966529 4.518069 5.756188 18 H 4.046156 2.702520 2.141707 3.484647 4.662447 19 H 4.925091 4.229123 2.783009 2.153543 3.454158 6 7 8 9 10 6 C 0.000000 7 H 4.933910 0.000000 8 H 2.182318 5.561895 0.000000 9 H 3.441886 3.713492 2.491729 0.000000 10 C 4.224495 1.082095 4.577216 2.642643 0.000000 11 C 3.674431 2.725494 5.300599 4.654674 2.938250 12 H 2.131520 4.942553 4.304914 5.010546 4.657694 13 H 1.088115 6.016699 2.459002 4.306156 5.310492 14 H 4.037157 3.752528 5.926817 5.606053 4.017255 15 S 5.090957 2.632170 5.760292 4.279446 2.592594 16 O 4.673885 2.982249 5.862966 4.858041 3.109919 17 O 6.377307 2.869217 6.848984 5.002196 3.093360 18 H 4.880694 1.794973 4.765836 2.439955 1.081295 19 H 4.607365 2.118746 6.009344 4.935433 2.710024 11 12 13 14 15 11 C 0.000000 12 H 2.633033 0.000000 13 H 4.571420 2.495065 0.000000 14 H 1.082090 2.426317 4.756221 0.000000 15 S 3.332138 5.059075 6.058263 4.071949 0.000000 16 O 2.407576 4.101018 5.567889 2.878371 1.423852 17 O 4.339232 6.369938 7.382012 5.104498 1.418635 18 H 4.018704 5.611099 5.939007 5.096470 3.034583 19 H 1.081428 3.713446 5.564787 1.799964 3.077838 16 17 18 19 16 O 0.000000 17 O 2.584856 0.000000 18 H 3.900652 3.199912 0.000000 19 H 2.354116 3.774071 3.735493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862976 0.6624667 0.5769724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8076270795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784128917405E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085472 -0.000149456 -0.000466824 2 6 0.000076159 0.000023392 -0.000019229 3 6 0.000555840 0.000155899 0.000644474 4 6 0.000833049 0.000179474 0.000714274 5 6 0.000738181 -0.000047153 0.000366826 6 6 0.000224984 -0.000182419 -0.000264658 7 1 0.000086868 0.000041993 0.000090885 8 1 -0.000041945 -0.000016988 -0.000082147 9 1 -0.000013813 0.000006437 -0.000015854 10 6 0.001244887 0.000202349 0.001936075 11 6 0.001666370 0.000408350 0.001771865 12 1 0.000085705 -0.000008543 0.000043566 13 1 0.000002500 -0.000028793 -0.000054103 14 1 0.000219366 0.000000402 0.000278498 15 16 -0.003386269 0.000508552 -0.002786139 16 8 -0.002149692 0.000204251 -0.002154333 17 8 -0.000289778 -0.001365721 -0.000307124 18 1 0.000122908 0.000023184 0.000230299 19 1 0.000110150 0.000044790 0.000073649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386269 RMS 0.000894294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712700 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.42267 # 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 2.763016 -1.149596 -0.453485 2 6 0 1.620795 -1.557203 0.135875 3 6 0 0.653456 -0.604730 0.701866 4 6 0 0.971151 0.836929 0.574058 5 6 0 2.218438 1.198331 -0.114167 6 6 0 3.068853 0.267257 -0.590347 7 1 0 -1.166890 -0.435615 1.839004 8 1 0 3.489969 -1.858468 -0.849127 9 1 0 1.379103 -2.614859 0.237620 10 6 0 -0.486347 -1.054243 1.269310 11 6 0 0.141875 1.806060 1.010626 12 1 0 2.424573 2.264497 -0.217889 13 1 0 3.997449 0.535304 -1.090257 14 1 0 0.326761 2.859175 0.844990 15 16 0 -2.014871 -0.152123 -0.655995 16 8 0 -1.527617 1.184211 -0.657342 17 8 0 -3.223742 -0.704362 -0.161974 18 1 0 -0.742834 -2.102978 1.327161 19 1 0 -0.775677 1.625688 1.553556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466163 1.470815 0.000000 4 C 2.865817 2.519109 1.481771 0.000000 5 C 2.434022 2.830666 2.523115 1.469690 0.000000 6 C 1.455933 2.439862 2.874773 2.465911 1.347906 7 H 4.605370 3.453953 2.152984 2.791178 4.236166 8 H 1.089721 2.134198 3.467455 3.954120 3.391309 9 H 2.130689 1.089680 2.186940 3.492056 3.920288 10 C 3.679059 2.444932 1.350261 2.486807 3.782058 11 C 4.213063 3.776762 2.483738 1.348149 2.438567 12 H 3.438907 3.921301 3.495035 2.185764 1.090853 13 H 2.183619 3.395655 3.961524 3.466901 2.134769 14 H 4.867403 4.656367 3.482219 2.139654 2.693850 15 S 4.885096 3.977358 3.027971 3.377512 4.476406 16 O 4.888531 4.249357 3.131267 2.807275 3.785257 17 O 6.010364 4.928041 3.973513 4.529288 5.765401 18 H 4.046062 2.702549 2.141347 3.485393 4.663175 19 H 4.924710 4.228912 2.782546 2.152433 3.453789 6 7 8 9 10 6 C 0.000000 7 H 4.933284 0.000000 8 H 2.182433 5.562094 0.000000 9 H 3.442002 3.714245 2.491766 0.000000 10 C 4.224232 1.081845 4.576641 2.641933 0.000000 11 C 3.673993 2.724735 5.300677 4.655405 2.939883 12 H 2.131382 4.941662 4.304924 5.010850 4.658246 13 H 1.088141 6.016116 2.458826 4.306103 5.310240 14 H 4.036991 3.751626 5.927231 5.607260 4.019457 15 S 5.101415 2.650370 5.766470 4.287503 2.618589 16 O 4.687518 2.997616 5.871188 4.866509 3.131598 17 O 6.381559 2.882148 6.846755 4.999585 3.108749 18 H 4.880964 1.794966 4.765777 2.439619 1.081192 19 H 4.606741 2.117428 6.008990 4.935282 2.710450 11 12 13 14 15 11 C 0.000000 12 H 2.632513 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081975 2.425731 4.755997 0.000000 15 S 3.356137 5.073525 6.067053 4.099281 0.000000 16 O 2.440495 4.120673 5.579861 2.915685 1.422394 17 O 4.359425 6.381278 7.385397 5.130189 1.417884 18 H 4.020383 5.611995 5.939253 5.098968 3.058892 19 H 1.081300 3.713179 5.564299 1.799701 3.094887 16 17 18 19 16 O 0.000000 17 O 2.586298 0.000000 18 H 3.919151 3.213806 0.000000 19 H 2.376633 3.790145 3.735677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736019 0.6589785 0.5751294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4165846912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827248751324E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101722 -0.000144679 -0.000465598 2 6 0.000069953 0.000030331 -0.000003528 3 6 0.000549076 0.000161357 0.000629691 4 6 0.000817667 0.000165953 0.000691648 5 6 0.000732069 -0.000053600 0.000378988 6 6 0.000219704 -0.000181090 -0.000245728 7 1 0.000083017 0.000044122 0.000089436 8 1 -0.000044975 -0.000016070 -0.000082239 9 1 -0.000014159 0.000007302 -0.000012727 10 6 0.001126134 0.000249119 0.001735054 11 6 0.001518843 0.000354277 0.001579827 12 1 0.000086244 -0.000009517 0.000047532 13 1 0.000003208 -0.000028226 -0.000049875 14 1 0.000193040 0.000000714 0.000238854 15 16 -0.003174115 0.000461462 -0.002568296 16 8 -0.002025858 0.000212140 -0.001941889 17 8 -0.000249913 -0.001320018 -0.000302910 18 1 0.000107678 0.000027296 0.000204026 19 1 0.000104111 0.000039128 0.000077734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174115 RMS 0.000828781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097531 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.69188 # 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 2.762089 -1.150828 -0.457172 2 6 0 1.621441 -1.556997 0.135817 3 6 0 0.657583 -0.603528 0.706920 4 6 0 0.977435 0.838458 0.579578 5 6 0 2.224336 1.197929 -0.111147 6 6 0 3.070625 0.265867 -0.592258 7 1 0 -1.160044 -0.430612 1.846384 8 1 0 3.485978 -1.860342 -0.857165 9 1 0 1.377775 -2.614315 0.236511 10 6 0 -0.477560 -1.052133 1.282611 11 6 0 0.153749 1.808515 1.022692 12 1 0 2.432768 2.263803 -0.213192 13 1 0 3.998103 0.532616 -1.094982 14 1 0 0.344246 2.861830 0.865608 15 16 0 -2.023979 -0.150654 -0.663445 16 8 0 -1.539553 1.185298 -0.668423 17 8 0 -3.225328 -0.712257 -0.163706 18 1 0 -0.733737 -2.100585 1.344979 19 1 0 -0.767033 1.628502 1.560037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866549 2.519895 1.482513 0.000000 5 C 2.434250 2.830917 2.523727 1.470062 0.000000 6 C 1.456183 2.439889 2.875149 2.466273 1.347743 7 H 4.605238 3.454192 2.152219 2.790010 4.235340 8 H 1.089688 2.134135 3.467818 3.954812 3.391357 9 H 2.130566 1.089694 2.187059 3.492794 3.920552 10 C 3.678575 2.444551 1.349524 2.487087 3.782272 11 C 4.213211 3.777213 2.484253 1.347523 2.438388 12 H 3.439140 3.921552 3.495637 2.185884 1.090846 13 H 2.183694 3.395567 3.961913 3.467294 2.134671 14 H 4.867971 4.657236 3.483112 2.139340 2.693948 15 S 4.893807 3.988196 3.045286 3.395870 4.491313 16 O 4.899617 4.261322 3.149424 2.830730 3.804942 17 O 6.010626 4.928941 3.980804 4.540969 5.774981 18 H 4.046058 2.702669 2.141044 3.485961 4.663764 19 H 4.924278 4.228547 2.781959 2.151427 3.453482 6 7 8 9 10 6 C 0.000000 7 H 4.932608 0.000000 8 H 2.182535 5.562268 0.000000 9 H 3.442099 3.714940 2.491811 0.000000 10 C 4.223964 1.081625 4.576186 2.641403 0.000000 11 C 3.673689 2.723639 5.300766 4.655936 2.940989 12 H 2.131268 4.940651 4.304942 5.011115 4.658634 13 H 1.088165 6.015474 2.458674 4.306062 5.309985 14 H 4.037021 3.750331 5.927675 5.608218 4.020990 15 S 5.112098 2.669083 5.772364 4.295518 2.644089 16 O 4.701585 3.013212 5.879414 4.875117 3.152849 17 O 6.385875 2.895718 6.844020 4.996654 3.123711 18 H 4.881204 1.794981 4.765831 2.439488 1.081096 19 H 4.606166 2.115750 6.008577 4.934918 2.710454 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494962 0.000000 14 H 1.081867 2.425566 4.756030 0.000000 15 S 3.379926 5.088706 6.076064 4.125718 0.000000 16 O 2.472962 4.141225 5.592279 2.951730 1.421078 17 O 4.379496 6.393233 7.388838 5.155137 1.417171 18 H 4.021513 5.612712 5.939484 5.100726 3.082324 19 H 1.081196 3.713042 5.563867 1.799520 3.112745 16 17 18 19 16 O 0.000000 17 O 2.587912 0.000000 18 H 3.937024 3.226703 0.000000 19 H 2.399844 3.807053 3.735431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612025 0.6554680 0.5732547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0284680182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866968216468E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113751 -0.000138839 -0.000455010 2 6 0.000062922 0.000035409 0.000008215 3 6 0.000533999 0.000163409 0.000605882 4 6 0.000793470 0.000153661 0.000662487 5 6 0.000718185 -0.000058689 0.000382785 6 6 0.000212654 -0.000177518 -0.000224595 7 1 0.000078417 0.000044690 0.000086442 8 1 -0.000046934 -0.000014842 -0.000080477 9 1 -0.000014333 0.000007926 -0.000010077 10 6 0.001012227 0.000278310 0.001544466 11 6 0.001384793 0.000313430 0.001402981 12 1 0.000085655 -0.000010477 0.000049924 13 1 0.000003816 -0.000027459 -0.000045430 14 1 0.000170389 0.000001838 0.000203855 15 16 -0.002951909 0.000409657 -0.002352840 16 8 -0.001910034 0.000216175 -0.001740356 17 8 -0.000211014 -0.001261279 -0.000295782 18 1 0.000093371 0.000029583 0.000178842 19 1 0.000098078 0.000035014 0.000078688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951909 RMS 0.000764465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656412 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96109 # 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 2.761015 -1.152098 -0.461066 2 6 0 1.622051 -1.556737 0.135855 3 6 0 0.661942 -0.602185 0.712172 4 6 0 0.984065 0.839983 0.585300 5 6 0 2.230574 1.197469 -0.107838 6 6 0 3.072507 0.264361 -0.594157 7 1 0 -1.152912 -0.425350 1.854074 8 1 0 3.481571 -1.862322 -0.865701 9 1 0 1.376318 -2.613684 0.235542 10 6 0 -0.469000 -1.049637 1.295482 11 6 0 0.165518 1.810925 1.034352 12 1 0 2.441573 2.263017 -0.207907 13 1 0 3.998882 0.529765 -1.099669 14 1 0 0.361096 2.864308 0.884839 15 16 0 -2.033163 -0.149241 -0.670867 16 8 0 -1.551802 1.186533 -0.679217 17 8 0 -3.226821 -0.720450 -0.165528 18 1 0 -0.725162 -2.097750 1.361949 19 1 0 -0.757927 1.631360 1.567091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867198 2.520574 1.483142 0.000000 5 C 2.434462 2.831137 2.524238 1.470381 0.000000 6 C 1.456398 2.439905 2.875452 2.466587 1.347609 7 H 4.605091 3.454379 2.151489 2.788821 4.234456 8 H 1.089655 2.134084 3.468132 3.955426 3.391412 9 H 2.130466 1.089706 2.187153 3.493424 3.920785 10 C 3.678173 2.444254 1.348886 2.487252 3.782393 11 C 4.213358 3.777556 2.484620 1.346995 2.438315 12 H 3.439352 3.921774 3.496143 2.185986 1.090838 13 H 2.183755 3.395487 3.962227 3.467632 2.134589 14 H 4.868530 4.657963 3.483804 2.139089 2.694199 15 S 4.902437 3.999054 3.062931 3.414701 4.506671 16 O 4.910925 4.273548 3.167986 2.854772 3.825306 17 O 6.010645 4.929683 3.988336 4.553049 5.784886 18 H 4.046118 2.702852 2.140790 3.486390 4.664238 19 H 4.923821 4.228084 2.781301 2.150518 3.453228 6 7 8 9 10 6 C 0.000000 7 H 4.931907 0.000000 8 H 2.182624 5.562419 0.000000 9 H 3.442180 3.715570 2.491861 0.000000 10 C 4.223695 1.081432 4.575826 2.641007 0.000000 11 C 3.673485 2.722338 5.300863 4.656318 2.941703 12 H 2.131172 4.939575 4.304964 5.011350 4.658894 13 H 1.088187 6.014800 2.458542 4.306030 5.309729 14 H 4.037190 3.748797 5.928135 5.608980 4.022021 15 S 5.122970 2.688197 5.777967 4.303443 2.669054 16 O 4.716129 3.029000 5.887711 4.883884 3.173697 17 O 6.390236 2.909806 6.840807 4.993404 3.138231 18 H 4.881415 1.795016 4.765968 2.439508 1.081008 19 H 4.605639 2.113865 6.008131 4.934412 2.710165 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081767 2.425702 4.756243 0.000000 15 S 3.403560 5.104565 6.085268 4.151406 0.000000 16 O 2.505069 4.162691 5.605195 2.986700 1.419884 17 O 4.399493 6.405745 7.392323 5.179470 1.416498 18 H 4.022235 5.613283 5.939696 5.101922 3.104819 19 H 1.081113 3.713005 5.563483 1.799400 3.131329 16 17 18 19 16 O 0.000000 17 O 2.589624 0.000000 18 H 3.954265 3.238587 0.000000 19 H 2.423635 3.824711 3.734892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490936 0.6519453 0.5713485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6433581034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903458056524E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121322 -0.000132299 -0.000436526 2 6 0.000055063 0.000039135 0.000015740 3 6 0.000512250 0.000162936 0.000574848 4 6 0.000762730 0.000142724 0.000628440 5 6 0.000698166 -0.000062672 0.000379120 6 6 0.000204895 -0.000172410 -0.000202077 7 1 0.000073468 0.000044097 0.000082510 8 1 -0.000047841 -0.000013450 -0.000077153 9 1 -0.000014446 0.000008380 -0.000008024 10 6 0.000906363 0.000293751 0.001369094 11 6 0.001265574 0.000282998 0.001244695 12 1 0.000084089 -0.000011406 0.000050848 13 1 0.000004371 -0.000026562 -0.000040922 14 1 0.000151357 0.000003208 0.000173919 15 16 -0.002730096 0.000356587 -0.002147058 16 8 -0.001803063 0.000217242 -0.001554333 17 8 -0.000174306 -0.001194902 -0.000286303 18 1 0.000080451 0.000030500 0.000155681 19 1 0.000092298 0.000032146 0.000077505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730096 RMS 0.000703190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377920 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.23031 # 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 2.759812 -1.153402 -0.465111 2 6 0 1.622611 -1.556425 0.135963 3 6 0 0.666484 -0.600711 0.717567 4 6 0 0.991002 0.841513 0.591187 5 6 0 2.237126 1.196952 -0.104279 6 6 0 3.074502 0.262746 -0.596019 7 1 0 -1.145551 -0.419886 1.862014 8 1 0 3.476805 -1.864398 -0.874608 9 1 0 1.374718 -2.612971 0.234676 10 6 0 -0.460671 -1.046817 1.307913 11 6 0 0.177238 1.813340 1.045636 12 1 0 2.450941 2.262135 -0.202116 13 1 0 3.999798 0.526752 -1.104273 14 1 0 0.377467 2.866682 0.902814 15 16 0 -2.042390 -0.147898 -0.678247 16 8 0 -1.564403 1.187911 -0.689715 17 8 0 -3.228212 -0.728901 -0.167430 18 1 0 -0.717107 -2.094541 1.378036 19 1 0 -0.748399 1.634333 1.574613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867776 2.521164 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466861 1.347497 7 H 4.604933 3.454518 2.150796 2.787649 4.233553 8 H 1.089625 2.134042 3.468404 3.955973 3.391470 9 H 2.130382 1.089717 2.187229 3.493966 3.920988 10 C 3.677837 2.444020 1.348331 2.487336 3.782445 11 C 4.213502 3.777821 2.484881 1.346545 2.438315 12 H 3.439544 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395413 3.962482 3.467926 2.134518 14 H 4.869072 4.658576 3.484345 2.138889 2.694544 15 S 4.910968 4.009878 3.080801 3.433928 4.522424 16 O 4.922502 4.286046 3.186922 2.879375 3.846355 17 O 6.010428 4.930246 3.996037 4.565465 5.795068 18 H 4.046221 2.703072 2.140578 3.486715 4.664620 19 H 4.923361 4.227569 2.780619 2.149699 3.453019 6 7 8 9 10 6 C 0.000000 7 H 4.931203 0.000000 8 H 2.182704 5.562543 0.000000 9 H 3.442247 3.716128 2.491915 0.000000 10 C 4.223430 1.081263 4.575539 2.640707 0.000000 11 C 3.673352 2.720945 5.300965 4.656592 2.942144 12 H 2.131091 4.938484 4.304987 5.011557 4.659060 13 H 1.088207 6.014117 2.458428 4.306007 5.309477 14 H 4.037448 3.747156 5.928595 5.609592 4.022692 15 S 5.134002 2.707623 5.783289 4.311222 2.693459 16 O 4.731190 3.044958 5.896147 4.892815 3.194174 17 O 6.394627 2.924314 6.837156 4.989827 3.152299 18 H 4.881598 1.795068 4.766159 2.439626 1.080927 19 H 4.605157 2.111906 6.007674 4.933827 2.709701 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081674 2.426035 4.756570 0.000000 15 S 3.427094 5.121034 6.094644 4.176500 0.000000 16 O 2.536912 4.185057 5.618659 3.020809 1.418798 17 O 4.419458 6.418745 7.395841 5.203322 1.415865 18 H 4.022670 5.613737 5.939885 5.102711 3.126354 19 H 1.081047 3.713042 5.563141 1.799325 3.150578 16 17 18 19 16 O 0.000000 17 O 2.591372 0.000000 18 H 3.970893 3.249474 0.000000 19 H 2.447925 3.843054 3.734183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372702 0.6484190 0.5694111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2612950464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936944110720E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124632 -0.000125362 -0.000411917 2 6 0.000046424 0.000041852 0.000019288 3 6 0.000485653 0.000160636 0.000538618 4 6 0.000727533 0.000133109 0.000591102 5 6 0.000673405 -0.000065662 0.000369050 6 6 0.000197210 -0.000166378 -0.000178857 7 1 0.000068488 0.000042722 0.000078071 8 1 -0.000047775 -0.000012024 -0.000072636 9 1 -0.000014574 0.000008715 -0.000006599 10 6 0.000810107 0.000299218 0.001211132 11 6 0.001160802 0.000259988 0.001105958 12 1 0.000081708 -0.000012263 0.000050475 13 1 0.000004923 -0.000025594 -0.000036452 14 1 0.000135537 0.000004473 0.000148859 15 16 -0.002515892 0.000305090 -0.001955116 16 8 -0.001704523 0.000216013 -0.001385971 17 8 -0.000140397 -0.001125169 -0.000275035 18 1 0.000069090 0.000030487 0.000134995 19 1 0.000086912 0.000030151 0.000075034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515892 RMS 0.000646000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243379 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.49953 # 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 2.758501 -1.154738 -0.469248 2 6 0 1.623107 -1.556064 0.136112 3 6 0 0.671162 -0.599115 0.723047 4 6 0 0.998206 0.843055 0.597195 5 6 0 2.243962 1.196376 -0.100516 6 6 0 3.076615 0.261027 -0.597816 7 1 0 -1.138004 -0.414265 1.870160 8 1 0 3.471745 -1.866559 -0.883750 9 1 0 1.372957 -2.612177 0.233866 10 6 0 -0.452574 -1.043720 1.319901 11 6 0 0.188958 1.815797 1.056585 12 1 0 2.460813 2.261156 -0.195920 13 1 0 4.000869 0.523583 -1.108750 14 1 0 0.393502 2.869009 0.919685 15 16 0 -2.051631 -0.146638 -0.685577 16 8 0 -1.577385 1.189425 -0.699919 17 8 0 -3.229488 -0.737576 -0.169402 18 1 0 -0.709558 -2.091014 1.393242 19 1 0 -0.738474 1.637472 1.582532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875887 2.467101 1.347403 7 H 4.604767 3.454614 2.150144 2.786518 4.232662 8 H 1.089595 2.134007 3.468642 3.956463 3.391531 9 H 2.130312 1.089728 2.187289 3.494435 3.921166 10 C 3.677551 2.443830 1.347847 2.487366 3.782450 11 C 4.213644 3.778029 2.485069 1.346161 2.438362 12 H 3.439717 3.922137 3.496928 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134458 14 H 4.869589 4.659097 3.484774 2.138728 2.694942 15 S 4.919394 4.020616 3.098799 3.453477 4.538514 16 O 4.934391 4.298814 3.206192 2.904504 3.868078 17 O 6.009987 4.930612 4.003836 4.578150 5.805478 18 H 4.046346 2.703308 2.140400 3.486963 4.664926 19 H 4.922913 4.227040 2.779948 2.148963 3.452846 6 7 8 9 10 6 C 0.000000 7 H 4.930510 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442303 3.716612 2.491971 0.000000 10 C 4.223171 1.081116 4.575306 2.640472 0.000000 11 C 3.673270 2.719542 5.301069 4.656788 2.942403 12 H 2.131020 4.937413 4.305011 5.011738 4.659157 13 H 1.088226 6.013442 2.458328 4.305988 5.309232 14 H 4.037755 3.745504 5.929044 5.610088 4.023117 15 S 5.145172 2.727293 5.788357 4.318803 2.717293 16 O 4.746794 3.061074 5.904790 4.901902 3.214313 17 O 6.399037 2.939157 6.833111 4.985905 3.165912 18 H 4.881753 1.795134 4.766378 2.439802 1.080853 19 H 4.604717 2.109971 6.007222 4.933210 2.709152 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.081589 2.426486 4.756960 0.000000 15 S 3.450582 5.138033 6.104181 4.201151 0.000000 16 O 2.568582 4.208286 5.632709 3.054262 1.417808 17 O 4.439429 6.432156 7.399389 5.226818 1.415271 18 H 4.022915 5.614096 5.940051 5.103217 3.146942 19 H 1.080995 3.713127 5.562834 1.799283 3.170449 16 17 18 19 16 O 0.000000 17 O 2.593111 0.000000 18 H 3.986944 3.259401 0.000000 19 H 2.472671 3.862030 3.733400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257278 0.6448961 0.5674436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8823154688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967674738433E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124174 -0.000118280 -0.000383060 2 6 0.000037211 0.000043758 0.000019499 3 6 0.000455981 0.000157050 0.000499276 4 6 0.000689680 0.000124660 0.000551947 5 6 0.000645123 -0.000067707 0.000353799 6 6 0.000190052 -0.000159904 -0.000155586 7 1 0.000063683 0.000040893 0.000073472 8 1 -0.000046867 -0.000010659 -0.000067321 9 1 -0.000014752 0.000008970 -0.000005757 10 6 0.000723931 0.000297893 0.001070945 11 6 0.001069119 0.000241832 0.000986149 12 1 0.000078671 -0.000012997 0.000049018 13 1 0.000005503 -0.000024600 -0.000032099 14 1 0.000122407 0.000005460 0.000128181 15 16 -0.002313933 0.000257303 -0.001778986 16 8 -0.001613504 0.000212911 -0.001235752 17 8 -0.000109384 -0.001055174 -0.000262549 18 1 0.000059269 0.000029903 0.000116900 19 1 0.000081984 0.000028688 0.000071923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313933 RMS 0.000593376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229660 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.76875 # 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 2.757110 -1.156103 -0.473415 2 6 0 1.623522 -1.555653 0.136272 3 6 0 0.675929 -0.597406 0.728554 4 6 0 1.005637 0.844613 0.603282 5 6 0 2.251048 1.195744 -0.096599 6 6 0 3.078850 0.259211 -0.599520 7 1 0 -1.130305 -0.408519 1.878477 8 1 0 3.466459 -1.868799 -0.892993 9 1 0 1.371012 -2.611304 0.233058 10 6 0 -0.444705 -1.040388 1.331458 11 6 0 0.200719 1.818319 1.067245 12 1 0 2.471121 2.260078 -0.189427 13 1 0 4.002112 0.520260 -1.113054 14 1 0 0.409324 2.871325 0.935610 15 16 0 -2.060866 -0.145467 -0.692849 16 8 0 -1.590763 1.191070 -0.709832 17 8 0 -3.230639 -0.746446 -0.171430 18 1 0 -0.702491 -2.087216 1.407595 19 1 0 -0.728168 1.640805 1.590809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525324 1.471113 0.000000 6 C 1.456892 2.439897 2.876039 2.467314 1.347323 7 H 4.604593 3.454672 2.149531 2.785446 4.231800 8 H 1.089567 2.133978 3.468849 3.956904 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677305 2.443671 1.347422 2.487359 3.782421 11 C 4.213782 3.778196 2.485209 1.345830 2.438438 12 H 3.439874 3.922283 3.497230 2.186223 1.090805 13 H 2.183887 3.395279 3.962851 3.468411 2.134405 14 H 4.870075 4.659544 3.485118 2.138596 2.695362 15 S 4.927720 4.031225 3.116838 3.473276 4.554883 16 O 4.946627 4.311845 3.225755 2.930118 3.890448 17 O 6.009339 4.930758 4.011666 4.591043 5.816063 18 H 4.046481 2.703545 2.140251 3.487154 4.665170 19 H 4.922487 4.226519 2.779309 2.148304 3.452702 6 7 8 9 10 6 C 0.000000 7 H 4.929840 0.000000 8 H 2.182841 5.562707 0.000000 9 H 3.442347 3.717023 2.492028 0.000000 10 C 4.222922 1.080989 4.575112 2.640282 0.000000 11 C 3.673222 2.718185 5.301173 4.656932 2.942547 12 H 2.130957 4.936386 4.305035 5.011895 4.659206 13 H 1.088244 6.012786 2.458242 4.305972 5.308995 14 H 4.038085 3.743907 5.929472 5.610495 4.023377 15 S 5.156467 2.747154 5.793207 4.326135 2.740561 16 O 4.762963 3.077345 5.913699 4.911131 3.234149 17 O 6.403457 2.954271 6.828722 4.981616 3.179073 18 H 4.881881 1.795211 4.766608 2.440004 1.080787 19 H 4.604316 2.108126 6.006787 4.932593 2.708580 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.081511 2.427002 4.757379 0.000000 15 S 3.474069 5.155481 6.113874 4.225489 0.000000 16 O 2.600164 4.232316 5.647373 3.087246 1.416904 17 O 4.459434 6.445896 7.402964 5.250061 1.414716 18 H 4.023038 5.614379 5.940192 5.103532 3.166612 19 H 1.080954 3.713245 5.562557 1.799265 3.190916 16 17 18 19 16 O 0.000000 17 O 2.594810 0.000000 18 H 4.002460 3.268412 0.000000 19 H 2.497856 3.881600 3.732609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144623 0.6413826 0.5654476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5064739075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995900501943E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120647 -0.000111241 -0.000351780 2 6 0.000027718 0.000044996 0.000017247 3 6 0.000424836 0.000152549 0.000458746 4 6 0.000650646 0.000117185 0.000512346 5 6 0.000614379 -0.000068855 0.000334684 6 6 0.000183567 -0.000153345 -0.000132920 7 1 0.000059184 0.000038833 0.000068896 8 1 -0.000045279 -0.000009414 -0.000061579 9 1 -0.000014973 0.000009173 -0.000005387 10 6 0.000647572 0.000292197 0.000947827 11 6 0.000988795 0.000226600 0.000883647 12 1 0.000075144 -0.000013561 0.000046723 13 1 0.000006107 -0.000023609 -0.000027946 14 1 0.000111438 0.000006111 0.000111245 15 16 -0.002126765 0.000214586 -0.001619217 16 8 -0.001528978 0.000208290 -0.001103068 17 8 -0.000081141 -0.000986991 -0.000249361 18 1 0.000050874 0.000029003 0.000101292 19 1 0.000077523 0.000027492 0.000068606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126765 RMS 0.000545426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.03798 # 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 2.755665 -1.157496 -0.477558 2 6 0 1.623844 -1.555194 0.136416 3 6 0 0.680747 -0.595591 0.734039 4 6 0 1.013257 0.846189 0.609406 5 6 0 2.258344 1.195055 -0.092580 6 6 0 3.081214 0.257303 -0.601107 7 1 0 -1.122479 -0.402670 1.886941 8 1 0 3.461015 -1.871109 -0.902217 9 1 0 1.368866 -2.610353 0.232203 10 6 0 -0.437055 -1.036851 1.342598 11 6 0 0.212553 1.820917 1.077666 12 1 0 2.481791 2.258903 -0.182747 13 1 0 4.003542 0.516789 -1.117141 14 1 0 0.425032 2.873653 0.950744 15 16 0 -2.070078 -0.144387 -0.700060 16 8 0 -1.604542 1.192840 -0.719466 17 8 0 -3.231654 -0.755486 -0.173504 18 1 0 -0.695877 -2.083185 1.421141 19 1 0 -0.717489 1.644342 1.599426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439880 2.876158 2.467504 1.347254 7 H 4.604413 3.454697 2.148959 2.784441 4.230980 8 H 1.089540 2.133954 3.469030 3.957301 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443534 1.347047 2.487331 3.782369 11 C 4.213916 3.778335 2.485316 1.345544 2.438533 12 H 3.440015 3.922406 3.497483 2.186289 1.090793 13 H 2.183917 3.395215 3.962982 3.468613 2.134358 14 H 4.870530 4.659931 3.485399 2.138488 2.695783 15 S 4.935959 4.041674 3.134847 3.493264 4.571475 16 O 4.959234 4.325124 3.245568 2.956170 3.913424 17 O 6.008498 4.930664 4.019464 4.604083 5.826770 18 H 4.046616 2.703774 2.140126 3.487303 4.665365 19 H 4.922089 4.226023 2.778716 2.147713 3.452583 6 7 8 9 10 6 C 0.000000 7 H 4.929197 0.000000 8 H 2.182900 5.562745 0.000000 9 H 3.442381 3.717367 2.492083 0.000000 10 C 4.222682 1.080879 4.574947 2.640121 0.000000 11 C 3.673198 2.716905 5.301274 4.657040 2.942620 12 H 2.130900 4.935417 4.305057 5.012029 4.659220 13 H 1.088262 6.012155 2.458167 4.305957 5.308768 14 H 4.038419 3.742399 5.929875 5.610833 4.023529 15 S 5.167877 2.767170 5.797882 4.333179 2.763278 16 O 4.779702 3.093768 5.922926 4.920478 3.253714 17 O 6.407877 2.969602 6.824036 4.976938 3.191789 18 H 4.881986 1.795296 4.766836 2.440214 1.080728 19 H 4.603952 2.106405 6.006373 4.931998 2.708025 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.081439 2.427545 4.757803 0.000000 15 S 3.497590 5.173290 6.123722 4.249623 0.000000 16 O 2.631730 4.257073 5.662667 3.119921 1.416078 17 O 4.479492 6.459883 7.406565 5.273134 1.414200 18 H 4.023087 5.614602 5.940310 5.103719 3.185413 19 H 1.080921 3.713384 5.562307 1.799264 3.211960 16 17 18 19 16 O 0.000000 17 O 2.596449 0.000000 18 H 4.017488 3.276559 0.000000 19 H 2.523486 3.901728 3.731851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034689 0.6378832 0.5634251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1338498972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102186204741E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114866 -0.000104408 -0.000319682 2 6 0.000018373 0.000045652 0.000013502 3 6 0.000393485 0.000147411 0.000418664 4 6 0.000611559 0.000110488 0.000473441 5 6 0.000582121 -0.000069180 0.000313055 6 6 0.000177649 -0.000146897 -0.000111542 7 1 0.000055053 0.000036682 0.000064454 8 1 -0.000043186 -0.000008320 -0.000055723 9 1 -0.000015201 0.000009339 -0.000005349 10 6 0.000580375 0.000283796 0.000840451 11 6 0.000918047 0.000212993 0.000796324 12 1 0.000071286 -0.000013930 0.000043845 13 1 0.000006713 -0.000022641 -0.000024060 14 1 0.000102175 0.000006444 0.000097400 15 16 -0.001955432 0.000177593 -0.001475494 16 8 -0.001449983 0.000202456 -0.000986638 17 8 -0.000055395 -0.000921824 -0.000235912 18 1 0.000043740 0.000027956 0.000087953 19 1 0.000073486 0.000026392 0.000065311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955432 RMS 0.000502015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447533 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.30721 # 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 2.754190 -1.158915 -0.481631 2 6 0 1.624062 -1.554689 0.136523 3 6 0 0.685583 -0.593680 0.739462 4 6 0 1.021032 0.847783 0.615532 5 6 0 2.265815 1.194312 -0.088506 6 6 0 3.083708 0.255306 -0.602561 7 1 0 -1.114542 -0.396735 1.895531 8 1 0 3.455474 -1.873484 -0.911320 9 1 0 1.366502 -2.609325 0.231260 10 6 0 -0.429617 -1.033135 1.353343 11 6 0 0.224483 1.823591 1.087897 12 1 0 2.492749 2.257634 -0.175983 13 1 0 4.005171 0.513175 -1.120982 14 1 0 0.440699 2.876002 0.965224 15 16 0 -2.079259 -0.143394 -0.707209 16 8 0 -1.618717 1.194729 -0.728835 17 8 0 -3.232522 -0.764675 -0.175611 18 1 0 -0.689689 -2.078949 1.433935 19 1 0 -0.706446 1.648078 1.608381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467730 1.472350 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876249 2.467673 1.347195 7 H 4.604226 3.454694 2.148426 2.783505 4.230207 8 H 1.089514 2.133934 3.469189 3.957660 3.391708 9 H 2.130160 1.089757 2.187407 3.495513 3.921565 10 C 3.676898 2.443413 1.346716 2.487288 3.782302 11 C 4.214045 3.778453 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963085 3.468793 2.134318 14 H 4.870952 4.660269 3.485631 2.138397 2.696196 15 S 4.944127 4.051941 3.152771 3.513386 4.588237 16 O 4.972230 4.338636 3.265594 2.982612 3.936955 17 O 6.007478 4.930310 4.027177 4.617213 5.837545 18 H 4.046746 2.703991 2.140021 3.487421 4.665519 19 H 4.921723 4.225559 2.778172 2.147185 3.452487 6 7 8 9 10 6 C 0.000000 7 H 4.928583 0.000000 8 H 2.182954 5.562755 0.000000 9 H 3.442407 3.717652 2.492138 0.000000 10 C 4.222452 1.080784 4.574802 2.639979 0.000000 11 C 3.673192 2.715715 5.301371 4.657122 2.942651 12 H 2.130849 4.934510 4.305078 5.012142 4.659208 13 H 1.088278 6.011551 2.458102 4.305942 5.308550 14 H 4.038749 3.740996 5.930253 5.611116 4.023610 15 S 5.179396 2.787314 5.802425 4.339909 2.785468 16 O 4.797006 3.110346 5.932508 4.929924 3.273042 17 O 6.412287 2.985105 6.819092 4.971851 3.204067 18 H 4.882068 1.795386 4.767055 2.440420 1.080675 19 H 4.603623 2.104818 6.005986 4.931436 2.707505 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081373 2.428094 4.758220 0.000000 15 S 3.521173 5.191376 6.133724 4.273637 0.000000 16 O 2.663338 4.282472 5.678593 3.152414 1.415323 17 O 4.499607 6.474031 7.410184 5.296092 1.413720 18 H 4.023092 5.614775 5.940405 5.103822 3.203401 19 H 1.080896 3.713537 5.562082 1.799275 3.233565 16 17 18 19 16 O 0.000000 17 O 2.598016 0.000000 18 H 4.032076 3.283894 0.000000 19 H 2.549577 3.922380 3.731144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927418 0.6344021 0.5613787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7645463103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104578325181E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107601 -0.000097866 -0.000288076 2 6 0.000009556 0.000045811 0.000009154 3 6 0.000362964 0.000141811 0.000380345 4 6 0.000573258 0.000104384 0.000436174 5 6 0.000549154 -0.000068795 0.000290121 6 6 0.000172042 -0.000140672 -0.000091998 7 1 0.000051300 0.000034520 0.000060210 8 1 -0.000040766 -0.000007380 -0.000050008 9 1 -0.000015389 0.000009476 -0.000005494 10 6 0.000521457 0.000273751 0.000747197 11 6 0.000855215 0.000200224 0.000721872 12 1 0.000067238 -0.000014099 0.000040615 13 1 0.000007268 -0.000021699 -0.000020526 14 1 0.000094227 0.000006502 0.000086035 15 16 -0.001799850 0.000146450 -0.001347005 16 8 -0.001375737 0.000195672 -0.000884808 17 8 -0.000031872 -0.000860235 -0.000222568 18 1 0.000037707 0.000026850 0.000076614 19 1 0.000069829 0.000025295 0.000062144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799850 RMS 0.000462858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631570 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.57643 # 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 2.752706 -1.160357 -0.485596 2 6 0 1.624172 -1.554140 0.136580 3 6 0 0.690412 -0.591680 0.744794 4 6 0 1.028933 0.849393 0.621633 5 6 0 2.273423 1.193519 -0.084422 6 6 0 3.086332 0.253228 -0.603872 7 1 0 -1.106509 -0.390727 1.904230 8 1 0 3.449887 -1.875917 -0.920221 9 1 0 1.363916 -2.608224 0.230203 10 6 0 -0.422379 -1.029264 1.363717 11 6 0 0.236521 1.826336 1.097980 12 1 0 2.503924 2.256276 -0.169226 13 1 0 4.007001 0.509427 -1.124559 14 1 0 0.456376 2.878373 0.979170 15 16 0 -2.088400 -0.142480 -0.714300 16 8 0 -1.633276 1.196729 -0.737954 17 8 0 -3.233231 -0.773995 -0.177741 18 1 0 -0.683894 -2.074533 1.446039 19 1 0 -0.695046 1.651996 1.617673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467825 1.347143 7 H 4.604036 3.454669 2.147930 2.782637 4.229481 8 H 1.089489 2.133918 3.469329 3.957985 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443304 1.346421 2.487237 3.782224 11 C 4.214170 3.778555 2.485469 1.345080 2.438749 12 H 3.440257 3.922595 3.497873 2.186407 1.090769 13 H 2.183966 3.395092 3.963165 3.468955 2.134282 14 H 4.871346 4.660566 3.485825 2.138321 2.696595 15 S 4.952241 4.062016 3.170573 3.533595 4.605120 16 O 4.985617 4.352363 3.285799 3.009399 3.960986 17 O 6.006287 4.929684 4.034759 4.630381 5.848337 18 H 4.046870 2.704194 2.139934 3.487516 4.665640 19 H 4.921389 4.225130 2.777679 2.146712 3.452411 6 7 8 9 10 6 C 0.000000 7 H 4.927998 0.000000 8 H 2.183004 5.562739 0.000000 9 H 3.442426 3.717885 2.492192 0.000000 10 C 4.222232 1.080703 4.574674 2.639852 0.000000 11 C 3.673198 2.714615 5.301465 4.657185 2.942654 12 H 2.130802 4.933667 4.305097 5.012237 4.659178 13 H 1.088294 6.010975 2.458047 4.305928 5.308341 14 H 4.039069 3.739700 5.930605 5.611357 4.023644 15 S 5.191014 2.807567 5.806878 4.346316 2.807163 16 O 4.814859 3.127081 5.942468 4.939449 3.292163 17 O 6.416669 3.000740 6.813925 4.966344 3.215920 18 H 4.882132 1.795480 4.767262 2.440617 1.080628 19 H 4.603329 2.103362 6.005627 4.930910 2.707027 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081311 2.428636 4.758626 0.000000 15 S 3.544834 5.209662 6.143875 4.297590 0.000000 16 O 2.695032 4.308424 5.695136 3.184821 1.414630 17 O 4.519774 6.488263 7.413810 5.318969 1.413274 18 H 4.023070 5.614907 5.940481 5.103868 3.220641 19 H 1.080876 3.713701 5.561883 1.799294 3.255714 16 17 18 19 16 O 0.000000 17 O 2.599509 0.000000 18 H 4.046271 3.290468 0.000000 19 H 2.576145 3.943517 3.730497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822723 0.6309426 0.5593116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3986793474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106786769416E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099589 -0.000091668 -0.000257946 2 6 0.000001642 0.000045538 0.000004965 3 6 0.000333971 0.000135862 0.000344683 4 6 0.000536318 0.000098709 0.000401214 5 6 0.000516156 -0.000067828 0.000266894 6 6 0.000166426 -0.000134681 -0.000074723 7 1 0.000047905 0.000032391 0.000056195 8 1 -0.000038173 -0.000006580 -0.000044602 9 1 -0.000015485 0.000009587 -0.000005691 10 6 0.000469921 0.000262695 0.000666435 11 6 0.000798829 0.000187871 0.000658039 12 1 0.000063122 -0.000014081 0.000037239 13 1 0.000007722 -0.000020781 -0.000017393 14 1 0.000087295 0.000006343 0.000076631 15 16 -0.001659276 0.000120885 -0.001232678 16 8 -0.001305577 0.000188200 -0.000795756 17 8 -0.000010298 -0.000802347 -0.000209622 18 1 0.000032613 0.000025732 0.000067003 19 1 0.000066478 0.000024154 0.000059113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659276 RMS 0.000427589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847612 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.84566 # 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 2.751230 -1.161821 -0.489427 2 6 0 1.624175 -1.553551 0.136582 3 6 0 0.695216 -0.589604 0.750018 4 6 0 1.036933 0.851016 0.627690 5 6 0 2.281132 1.192676 -0.080363 6 6 0 3.089076 0.251073 -0.605038 7 1 0 -1.098393 -0.384656 1.913026 8 1 0 3.444297 -1.878402 -0.928863 9 1 0 1.361113 -2.607051 0.229023 10 6 0 -0.415327 -1.025257 1.373750 11 6 0 0.248673 1.829140 1.107949 12 1 0 2.515251 2.254836 -0.162551 13 1 0 4.009024 0.505552 -1.127870 14 1 0 0.472092 2.880762 0.992678 15 16 0 -2.097499 -0.141636 -0.721338 16 8 0 -1.648199 1.198835 -0.746836 17 8 0 -3.233766 -0.783427 -0.179885 18 1 0 -0.678462 -2.069963 1.457515 19 1 0 -0.683304 1.656074 1.627303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870240 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876366 2.467963 1.347098 7 H 4.603843 3.454627 2.147469 2.781832 4.228802 8 H 1.089465 2.133904 3.469451 3.958280 3.391818 9 H 2.130091 1.089775 2.187452 3.496034 3.921745 10 C 3.676569 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778645 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498020 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.871713 4.660829 3.485987 2.138254 2.696976 15 S 4.960316 4.071902 3.188231 3.553857 4.622082 16 O 4.999393 4.366290 3.306157 3.036484 3.985457 17 O 6.004930 4.928777 4.042176 4.643539 5.859095 18 H 4.046985 2.704382 2.139861 3.487593 4.665734 19 H 4.921088 4.224737 2.777232 2.146290 3.452353 6 7 8 9 10 6 C 0.000000 7 H 4.927443 0.000000 8 H 2.183050 5.562702 0.000000 9 H 3.442439 3.718074 2.492245 0.000000 10 C 4.222020 1.080633 4.574558 2.639737 0.000000 11 C 3.673215 2.713601 5.301556 4.657234 2.942640 12 H 2.130760 4.932885 4.305116 5.012316 4.659132 13 H 1.088309 6.010427 2.457999 4.305913 5.308141 14 H 4.039377 3.738505 5.930933 5.611562 4.023644 15 S 5.202721 2.827922 5.811276 4.352408 2.828406 16 O 4.833232 3.143978 5.952818 4.949043 3.311109 17 O 6.421003 3.016473 6.808559 4.960416 3.227362 18 H 4.882179 1.795575 4.767456 2.440803 1.080586 19 H 4.603067 2.102027 6.005298 4.930422 2.706592 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429163 4.759016 0.000000 15 S 3.568581 5.228076 6.154164 4.321520 0.000000 16 O 2.726836 4.334841 5.712268 3.217207 1.413995 17 O 4.539979 6.502502 7.417422 5.341776 1.412859 18 H 4.023031 5.615006 5.940540 5.103873 3.237207 19 H 1.080861 3.713872 5.561710 1.799319 3.278387 16 17 18 19 16 O 0.000000 17 O 2.600926 0.000000 18 H 4.060122 3.296337 0.000000 19 H 2.603195 3.965091 3.729906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720494 0.6275077 0.5572271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0363696644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000480 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108829722371E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091421 -0.000085843 -0.000229948 2 6 -0.000005083 0.000044886 0.000001478 3 6 0.000306979 0.000129645 0.000312265 4 6 0.000501084 0.000093324 0.000368926 5 6 0.000483677 -0.000066433 0.000244155 6 6 0.000160507 -0.000128872 -0.000059961 7 1 0.000044838 0.000030306 0.000052420 8 1 -0.000035545 -0.000005897 -0.000039617 9 1 -0.000015452 0.000009663 -0.000005840 10 6 0.000424869 0.000251008 0.000596616 11 6 0.000747621 0.000175741 0.000602790 12 1 0.000059033 -0.000013906 0.000033869 13 1 0.000008029 -0.000019882 -0.000014691 14 1 0.000081142 0.000006024 0.000068749 15 16 -0.001532554 0.000100411 -0.001131311 16 8 -0.001238959 0.000180274 -0.000717654 17 8 0.000009543 -0.000748021 -0.000197294 18 1 0.000028326 0.000024617 0.000058867 19 1 0.000063367 0.000022954 0.000056183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532554 RMS 0.000395806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095238 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.11490 # 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 2.749773 -1.163306 -0.493109 2 6 0 1.624077 -1.552925 0.136534 3 6 0 0.699984 -0.587461 0.755128 4 6 0 1.045009 0.852646 0.633691 5 6 0 2.288911 1.191788 -0.076357 6 6 0 3.091929 0.248847 -0.606067 7 1 0 -1.090203 -0.378538 1.921908 8 1 0 3.438733 -1.880934 -0.937213 9 1 0 1.358106 -2.605813 0.227729 10 6 0 -0.408446 -1.021137 1.383471 11 6 0 0.260933 1.831991 1.117832 12 1 0 2.526672 2.253318 -0.156012 13 1 0 4.011223 0.501561 -1.130932 14 1 0 0.487859 2.883160 1.005820 15 16 0 -2.106554 -0.140849 -0.728333 16 8 0 -1.663463 1.201039 -0.755495 17 8 0 -3.234118 -0.792955 -0.182035 18 1 0 -0.673357 -2.065258 1.468427 19 1 0 -0.671239 1.660284 1.637261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.603649 3.454571 2.147043 2.781088 4.228167 8 H 1.089442 2.133893 3.469559 3.958549 3.391870 9 H 2.130063 1.089785 2.187469 3.496251 3.921816 10 C 3.676426 2.443113 1.345921 2.487119 3.782045 11 C 4.214410 3.778725 2.485572 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469233 2.134221 14 H 4.872056 4.661062 3.486124 2.138197 2.697339 15 S 4.968366 4.081613 3.205741 3.574142 4.639084 16 O 5.013544 4.380406 3.326650 3.063828 4.010309 17 O 6.003405 4.927586 4.049402 4.656644 5.869771 18 H 4.047092 2.704557 2.139799 3.487654 4.665805 19 H 4.920819 4.224378 2.776827 2.145912 3.452312 6 7 8 9 10 6 C 0.000000 7 H 4.926916 0.000000 8 H 2.183093 5.562646 0.000000 9 H 3.442447 3.718228 2.492297 0.000000 10 C 4.221817 1.080574 4.574452 2.639630 0.000000 11 C 3.673242 2.712664 5.301644 4.657271 2.942613 12 H 2.130720 4.932161 4.305133 5.012381 4.659075 13 H 1.088324 6.009905 2.457957 4.305899 5.307947 14 H 4.039674 3.737402 5.931242 5.611736 4.023620 15 S 5.214502 2.848375 5.815646 4.358208 2.849244 16 O 4.852087 3.161041 5.963555 4.958703 3.329911 17 O 6.425264 3.032274 6.803009 4.954077 3.238409 18 H 4.882211 1.795671 4.767636 2.440978 1.080549 19 H 4.602837 2.100797 6.004998 4.929970 2.706194 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429674 4.759393 0.000000 15 S 3.592411 5.246558 6.164574 4.345446 0.000000 16 O 2.758760 4.361640 5.729947 3.249608 1.413411 17 O 4.560195 6.516683 7.420993 5.364507 1.412474 18 H 4.022980 5.615077 5.940582 5.103849 3.253177 19 H 1.080849 3.714048 5.561563 1.799347 3.301552 16 17 18 19 16 O 0.000000 17 O 2.602272 0.000000 18 H 4.073676 3.301557 0.000000 19 H 2.630722 3.987050 3.729367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620591 0.6240998 0.5551288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6777268763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110723194824E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083522 -0.000080385 -0.000204440 2 6 -0.000010477 0.000043902 -0.000000980 3 6 0.000282236 0.000123206 0.000283339 4 6 0.000467744 0.000088107 0.000339455 5 6 0.000452089 -0.000064739 0.000222424 6 6 0.000154081 -0.000123191 -0.000047773 7 1 0.000042064 0.000028275 0.000048895 8 1 -0.000032983 -0.000005305 -0.000035107 9 1 -0.000015266 0.000009696 -0.000005873 10 6 0.000385515 0.000238898 0.000536354 11 6 0.000700538 0.000163780 0.000554349 12 1 0.000055045 -0.000013609 0.000030622 13 1 0.000008161 -0.000018994 -0.000012423 14 1 0.000075583 0.000005597 0.000062040 15 16 -0.001418382 0.000084433 -0.001041669 16 8 -0.001175434 0.000172099 -0.000648744 17 8 0.000027851 -0.000696979 -0.000185759 18 1 0.000024727 0.000023509 0.000051983 19 1 0.000060430 0.000021700 0.000053306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418382 RMS 0.000367106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376471 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.38413 # 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 2.748340 -1.164809 -0.496634 2 6 0 1.623888 -1.552268 0.136449 3 6 0 0.704712 -0.585264 0.760132 4 6 0 1.053143 0.854277 0.639631 5 6 0 2.296731 1.190856 -0.072425 6 6 0 3.094873 0.246557 -0.606975 7 1 0 -1.081946 -0.372386 1.930871 8 1 0 3.433214 -1.883505 -0.945254 9 1 0 1.354920 -2.604515 0.226343 10 6 0 -0.401718 -1.016922 1.392916 11 6 0 0.273293 1.834873 1.127644 12 1 0 2.538139 2.251730 -0.149651 13 1 0 4.013573 0.497466 -1.133772 14 1 0 0.503677 2.885557 1.018651 15 16 0 -2.115568 -0.140105 -0.735300 16 8 0 -1.679043 1.203338 -0.763940 17 8 0 -3.234271 -0.802561 -0.184188 18 1 0 -0.668544 -2.060443 1.478840 19 1 0 -0.658878 1.664598 1.647527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347025 7 H 4.603456 3.454506 2.146647 2.780398 4.227574 8 H 1.089420 2.133884 3.469654 3.958794 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921876 10 C 3.676294 2.443028 1.345709 2.487056 3.781949 11 C 4.214527 3.778796 2.485609 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.872378 4.661271 3.486237 2.138145 2.697684 15 S 4.976402 4.091171 3.223113 3.594434 4.656097 16 O 5.028051 4.394703 3.347265 3.091391 4.035483 17 O 6.001707 4.926112 4.056420 4.669658 5.880322 18 H 4.047191 2.704718 2.139749 3.487703 4.665857 19 H 4.920580 4.224051 2.776460 2.145574 3.452287 6 7 8 9 10 6 C 0.000000 7 H 4.926415 0.000000 8 H 2.183134 5.562576 0.000000 9 H 3.442451 3.718351 2.492349 0.000000 10 C 4.221622 1.080524 4.574354 2.639531 0.000000 11 C 3.673277 2.711797 5.301731 4.657299 2.942575 12 H 2.130684 4.931488 4.305150 5.012434 4.659009 13 H 1.088339 6.009409 2.457922 4.305884 5.307761 14 H 4.039960 3.736381 5.931531 5.611886 4.023576 15 S 5.226343 2.868936 5.820009 4.363755 2.869737 16 O 4.871380 3.178275 5.974667 4.968434 3.348603 17 O 6.429421 3.048118 6.797280 4.947347 3.249087 18 H 4.882231 1.795765 4.767804 2.441141 1.080516 19 H 4.602636 2.099661 6.004729 4.929551 2.705829 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430165 4.759756 0.000000 15 S 3.616318 5.265059 6.175082 4.369372 0.000000 16 O 2.790796 4.388747 5.748123 3.282036 1.412874 17 O 4.580390 6.530743 7.424488 5.387141 1.412115 18 H 4.022920 5.615126 5.940611 5.103802 3.268638 19 H 1.080840 3.714228 5.561440 1.799377 3.325171 16 17 18 19 16 O 0.000000 17 O 2.603551 0.000000 18 H 4.086984 3.306189 0.000000 19 H 2.658697 4.009327 3.728871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522848 0.6207209 0.5530204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3228404273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112481126864E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076187 -0.000075290 -0.000181551 2 6 -0.000014476 0.000042621 -0.000002283 3 6 0.000259800 0.000116564 0.000257931 4 6 0.000436344 0.000082986 0.000312736 5 6 0.000421678 -0.000062872 0.000202025 6 6 0.000147029 -0.000117569 -0.000038056 7 1 0.000039553 0.000026293 0.000045626 8 1 -0.000030556 -0.000004779 -0.000031081 9 1 -0.000014919 0.000009675 -0.000005756 10 6 0.000351178 0.000226499 0.000484440 11 6 0.000656721 0.000151995 0.000511226 12 1 0.000051202 -0.000013225 0.000027566 13 1 0.000008108 -0.000018108 -0.000010570 14 1 0.000070478 0.000005105 0.000056224 15 16 -0.001315435 0.000072363 -0.000962526 16 8 -0.001114627 0.000163838 -0.000587418 17 8 0.000044782 -0.000648908 -0.000175141 18 1 0.000021721 0.000022409 0.000046174 19 1 0.000057604 0.000020403 0.000050436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315435 RMS 0.000341103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702249 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.65336 # 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 2.746935 -1.166329 -0.500003 2 6 0 1.623622 -1.551585 0.136342 3 6 0 0.709402 -0.583026 0.765042 4 6 0 1.061319 0.855903 0.645509 5 6 0 2.304567 1.189883 -0.068580 6 6 0 3.097888 0.244209 -0.607780 7 1 0 -1.073625 -0.366218 1.939917 8 1 0 3.427751 -1.886109 -0.952989 9 1 0 1.351584 -2.603166 0.224896 10 6 0 -0.395122 -1.012636 1.402126 11 6 0 0.285735 1.837771 1.137394 12 1 0 2.549610 2.250076 -0.143493 13 1 0 4.016042 0.493279 -1.136427 14 1 0 0.519532 2.887941 1.031202 15 16 0 -2.124543 -0.139388 -0.742254 16 8 0 -1.694912 1.205727 -0.772174 17 8 0 -3.234214 -0.812231 -0.186341 18 1 0 -0.663982 -2.055540 1.488824 19 1 0 -0.646255 1.668987 1.658071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472118 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.603267 3.454435 2.146281 2.779758 4.227019 8 H 1.089399 2.133876 3.469737 3.959019 3.391968 9 H 2.130020 1.089802 2.187492 3.496616 3.921928 10 C 3.676173 2.442950 1.345516 2.486991 3.781850 11 C 4.214641 3.778860 2.485638 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872681 4.661457 3.486331 2.138100 2.698013 15 S 4.984435 4.100606 3.240370 3.614720 4.673094 16 O 5.042890 4.409176 3.367996 3.119136 4.060927 17 O 5.999826 4.924362 4.063221 4.682547 5.890706 18 H 4.047282 2.704868 2.139706 3.487742 4.665894 19 H 4.920370 4.223752 2.776125 2.145272 3.452276 6 7 8 9 10 6 C 0.000000 7 H 4.925941 0.000000 8 H 2.183171 5.562496 0.000000 9 H 3.442451 3.718450 2.492399 0.000000 10 C 4.221434 1.080482 4.574263 2.639439 0.000000 11 C 3.673319 2.710991 5.301816 4.657318 2.942528 12 H 2.130651 4.930864 4.305165 5.012478 4.658935 13 H 1.088352 6.008938 2.457891 4.305869 5.307580 14 H 4.040235 3.735433 5.931805 5.612013 4.023515 15 S 5.238226 2.889623 5.824381 4.369101 2.889953 16 O 4.891060 3.195691 5.986136 4.978248 3.367220 17 O 6.433443 3.063991 6.791372 4.940254 3.259422 18 H 4.882239 1.795857 4.767959 2.441293 1.080487 19 H 4.602464 2.098605 6.004487 4.929162 2.705490 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570898 2.494530 0.000000 14 H 1.081108 2.430637 4.760106 0.000000 15 S 3.640285 5.283537 6.185663 4.393290 0.000000 16 O 2.822923 4.416093 5.766738 3.314479 1.412378 17 O 4.600524 6.544630 7.427869 5.409648 1.411781 18 H 4.022852 5.615155 5.940627 5.103737 3.283685 19 H 1.080832 3.714411 5.561342 1.799408 3.349196 16 17 18 19 16 O 0.000000 17 O 2.604765 0.000000 18 H 4.100097 3.310300 0.000000 19 H 2.687077 4.031852 3.728413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427077 0.6173724 0.5509055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717709091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114115568264E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069561 -0.000070542 -0.000161233 2 6 -0.000017136 0.000041071 -0.000002450 3 6 0.000239636 0.000109750 0.000235880 4 6 0.000406842 0.000077880 0.000288572 5 6 0.000392587 -0.000060929 0.000183100 6 6 0.000139356 -0.000111959 -0.000030593 7 1 0.000037278 0.000024367 0.000042618 8 1 -0.000028307 -0.000004299 -0.000027521 9 1 -0.000014423 0.000009592 -0.000005486 10 6 0.000321284 0.000213895 0.000439827 11 6 0.000615479 0.000140447 0.000472209 12 1 0.000047533 -0.000012788 0.000024740 13 1 0.000007879 -0.000017221 -0.000009088 14 1 0.000065727 0.000004583 0.000051095 15 16 -0.001222500 0.000063581 -0.000892670 16 8 -0.001056222 0.000155677 -0.000532270 17 8 0.000060482 -0.000603496 -0.000165547 18 1 0.000019226 0.000021304 0.000041282 19 1 0.000054841 0.000019085 0.000047535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222500 RMS 0.000317448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007082312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.92260 # 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 2.745557 -1.167864 -0.503222 2 6 0 1.623295 -1.550883 0.136234 3 6 0 0.714060 -0.580759 0.769879 4 6 0 1.069522 0.857515 0.651329 5 6 0 2.312397 1.188870 -0.064832 6 6 0 3.100952 0.241810 -0.608506 7 1 0 -1.065236 -0.360051 1.949054 8 1 0 3.422345 -1.888740 -0.960431 9 1 0 1.348132 -2.601773 0.223429 10 6 0 -0.388633 -1.008299 1.411146 11 6 0 0.298239 1.840669 1.147078 12 1 0 2.561052 2.248362 -0.137551 13 1 0 4.018595 0.489014 -1.138941 14 1 0 0.535401 2.890300 1.043489 15 16 0 -2.133487 -0.138681 -0.749215 16 8 0 -1.711044 1.208204 -0.780195 17 8 0 -3.233933 -0.821949 -0.188495 18 1 0 -0.659628 -2.050573 1.498452 19 1 0 -0.633409 1.673424 1.668849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871278 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457590 2.439642 2.876424 2.468397 1.346968 7 H 4.603082 3.454359 2.145941 2.779164 4.226500 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496769 3.921973 10 C 3.676059 2.442877 1.345342 2.486925 3.781748 11 C 4.214752 3.778916 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 H 4.872966 4.661623 3.486407 2.138058 2.698325 15 S 4.992474 4.109956 3.257546 3.634996 4.690059 16 O 5.058034 4.423824 3.388842 3.147029 4.086588 17 O 5.997751 4.922343 4.069804 4.695278 5.900887 18 H 4.047365 2.705007 2.139671 3.487772 4.665917 19 H 4.920185 4.223479 2.775818 2.145002 3.452277 6 7 8 9 10 6 C 0.000000 7 H 4.925492 0.000000 8 H 2.183206 5.562408 0.000000 9 H 3.442449 3.718528 2.492448 0.000000 10 C 4.221251 1.080446 4.574178 2.639353 0.000000 11 C 3.673368 2.710239 5.301899 4.657328 2.942472 12 H 2.130621 4.930284 4.305180 5.012514 4.658856 13 H 1.088366 6.008491 2.457864 4.305855 5.307404 14 H 4.040500 3.734550 5.932063 5.612121 4.023441 15 S 5.250135 2.910467 5.828773 4.374304 2.909967 16 O 4.911079 3.213299 5.997936 4.988161 3.385798 17 O 6.437295 3.079888 6.785277 4.932827 3.269452 18 H 4.882239 1.795947 4.768103 2.441436 1.080461 19 H 4.602317 2.097620 6.004271 4.928799 2.705173 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431090 4.760443 0.000000 15 S 3.664293 5.301962 6.196289 4.417179 0.000000 16 O 2.855103 4.443616 5.785732 3.346907 1.411919 17 O 4.620555 6.558297 7.431093 5.431985 1.411469 18 H 4.022778 5.615170 5.940633 5.103657 3.298424 19 H 1.080825 3.714595 5.561264 1.799439 3.373572 16 17 18 19 16 O 0.000000 17 O 2.605920 0.000000 18 H 4.113069 3.313964 0.000000 19 H 2.715795 4.054545 3.727985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333078 0.6140555 0.5487872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6245459611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636914639E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063686 -0.000066111 -0.000143339 2 6 -0.000018576 0.000039275 -0.000001591 3 6 0.000221601 0.000102780 0.000216899 4 6 0.000379142 0.000072757 0.000266681 5 6 0.000364895 -0.000058973 0.000165666 6 6 0.000131144 -0.000106363 -0.000025061 7 1 0.000035221 0.000022499 0.000039883 8 1 -0.000026252 -0.000003847 -0.000024390 9 1 -0.000013797 0.000009440 -0.000005074 10 6 0.000295353 0.000201151 0.000401620 11 6 0.000576287 0.000129205 0.000436337 12 1 0.000044047 -0.000012321 0.000022154 13 1 0.000007496 -0.000016332 -0.000007928 14 1 0.000061245 0.000004057 0.000046484 15 16 -0.001138441 0.000057611 -0.000830980 16 8 -0.001000009 0.000147718 -0.000482112 17 8 0.000075046 -0.000560498 -0.000157032 18 1 0.000017180 0.000020191 0.000037184 19 1 0.000052103 0.000017764 0.000044597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138441 RMS 0.000295839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007536117 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.19183 # 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 2.744203 -1.169413 -0.506299 2 6 0 1.622923 -1.550169 0.136148 3 6 0 0.718696 -0.578479 0.774667 4 6 0 1.077742 0.859104 0.657093 5 6 0 2.320203 1.187817 -0.061185 6 6 0 3.104043 0.239365 -0.609174 7 1 0 -1.056772 -0.353905 1.958300 8 1 0 3.416996 -1.891392 -0.967598 9 1 0 1.344601 -2.600348 0.221981 10 6 0 -0.382221 -1.003933 1.420024 11 6 0 0.310778 1.843553 1.156688 12 1 0 2.572434 2.246592 -0.131832 13 1 0 4.021197 0.484682 -1.141356 14 1 0 0.551254 2.892623 1.055512 15 16 0 -2.142406 -0.137966 -0.756205 16 8 0 -1.727413 1.210769 -0.787995 17 8 0 -3.233417 -0.831701 -0.190655 18 1 0 -0.655434 -2.045565 1.507802 19 1 0 -0.620387 1.677882 1.679809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 4.602903 3.454281 2.145626 2.778612 4.226013 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675953 2.442809 1.345182 2.486858 3.781646 11 C 4.214860 3.778965 2.485674 1.344236 2.439466 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394754 3.963328 3.469659 2.134138 14 H 4.873234 4.661770 3.486468 2.138020 2.698621 15 S 5.000528 4.119262 3.274679 3.655259 4.706977 16 O 5.073457 4.438646 3.409805 3.175035 4.112417 17 O 5.995467 4.920065 4.076171 4.707823 5.910830 18 H 4.047441 2.705137 2.139641 3.487794 4.665930 19 H 4.920023 4.223227 2.775534 2.144759 3.452288 6 7 8 9 10 6 C 0.000000 7 H 4.925067 0.000000 8 H 2.183239 5.562316 0.000000 9 H 3.442445 3.718590 2.492497 0.000000 10 C 4.221075 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709538 5.301981 4.657330 2.942409 12 H 2.130592 4.929744 4.305194 5.012543 4.658772 13 H 1.088379 6.008067 2.457840 4.305841 5.307234 14 H 4.040754 3.733727 5.932306 5.612211 4.023356 15 S 5.262056 2.931513 5.833193 4.379429 2.929868 16 O 4.931387 3.231115 6.010043 4.998194 3.404380 17 O 6.440943 3.095817 6.778981 4.925103 3.279218 18 H 4.882230 1.796033 4.768235 2.441570 1.080439 19 H 4.602191 2.096699 6.004078 4.928458 2.704874 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431525 4.760768 0.000000 15 S 3.688318 5.320308 6.206934 4.441013 0.000000 16 O 2.887288 4.471260 5.805048 3.379272 1.411495 17 O 4.640435 6.571701 7.434119 5.454105 1.411177 18 H 4.022697 5.615171 5.940629 5.103564 3.312967 19 H 1.080820 3.714779 5.561205 1.799468 3.398237 16 17 18 19 16 O 0.000000 17 O 2.607019 0.000000 18 H 4.125959 3.317261 0.000000 19 H 2.744770 4.077324 3.727583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240639 0.6107706 0.5466686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2811594274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117054175191E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058525 -0.000061991 -0.000127630 2 6 -0.000018970 0.000037261 0.000000104 3 6 0.000205529 0.000095669 0.000200683 4 6 0.000353127 0.000067586 0.000246727 5 6 0.000338633 -0.000057062 0.000149695 6 6 0.000122527 -0.000100776 -0.000021134 7 1 0.000033367 0.000020683 0.000037411 8 1 -0.000024395 -0.000003414 -0.000021646 9 1 -0.000013066 0.000009221 -0.000004549 10 6 0.000272980 0.000188331 0.000369054 11 6 0.000538750 0.000118350 0.000402870 12 1 0.000040752 -0.000011841 0.000019807 13 1 0.000006989 -0.000015445 -0.000007032 14 1 0.000056981 0.000003552 0.000042274 15 16 -0.001062355 0.000053947 -0.000776380 16 8 -0.000945823 0.000140104 -0.000435991 17 8 0.000088607 -0.000519699 -0.000149657 18 1 0.000015531 0.000019067 0.000033776 19 1 0.000049362 0.000016455 0.000041617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062355 RMS 0.000276024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008068390 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.46107 # 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 2.742868 -1.170975 -0.509246 2 6 0 1.622526 -1.549452 0.136106 3 6 0 0.723321 -0.576199 0.779432 4 6 0 1.085967 0.860661 0.662805 5 6 0 2.327967 1.186725 -0.057643 6 6 0 3.107141 0.236879 -0.609809 7 1 0 -1.048217 -0.347801 1.967683 8 1 0 3.411698 -1.894058 -0.974518 9 1 0 1.341026 -2.598902 0.220593 10 6 0 -0.375854 -0.999563 1.428817 11 6 0 0.323323 1.846408 1.166202 12 1 0 2.583735 2.244767 -0.126337 13 1 0 4.023812 0.480297 -1.143715 14 1 0 0.567054 2.894900 1.067257 15 16 0 -2.151311 -0.137226 -0.763248 16 8 0 -1.743995 1.213425 -0.795561 17 8 0 -3.232652 -0.841476 -0.192827 18 1 0 -0.651346 -2.040543 1.516957 19 1 0 -0.607238 1.682337 1.690890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871685 2.524669 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472388 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.602730 3.454202 2.145333 2.778098 4.225558 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345037 2.486791 3.781543 11 C 4.214965 3.779006 2.485681 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963322 3.469744 2.134124 14 H 4.873486 4.661902 3.486515 2.137984 2.698902 15 S 5.008608 4.128567 3.291819 3.675510 4.723839 16 O 5.089134 4.453645 3.430890 3.203117 4.138371 17 O 5.992957 4.917538 4.082326 4.720153 5.920503 18 H 4.047510 2.705257 2.139616 3.487810 4.665933 19 H 4.919878 4.222992 2.775271 2.144540 3.452307 6 7 8 9 10 6 C 0.000000 7 H 4.924664 0.000000 8 H 2.183269 5.562221 0.000000 9 H 3.442439 3.718638 2.492544 0.000000 10 C 4.220905 1.080390 4.574023 2.639198 0.000000 11 C 3.673477 2.708883 5.302059 4.657325 2.942340 12 H 2.130566 4.929240 4.305208 5.012566 4.658685 13 H 1.088391 6.007664 2.457819 4.305827 5.307068 14 H 4.040997 3.732958 5.932534 5.612284 4.023263 15 S 5.273975 2.952819 5.837651 4.384543 2.949750 16 O 4.951936 3.249161 6.022429 5.008369 3.423008 17 O 6.444354 3.111796 6.772471 4.917113 3.288771 18 H 4.882213 1.796117 4.768358 2.441695 1.080418 19 H 4.602083 2.095838 6.003903 4.928135 2.704591 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431941 4.761079 0.000000 15 S 3.712330 5.338558 6.217575 4.464756 0.000000 16 O 2.919416 4.498975 5.824628 3.411510 1.411101 17 O 4.660111 6.584806 7.436904 5.475955 1.410902 18 H 4.022610 5.615162 5.940616 5.103462 3.327438 19 H 1.080815 3.714962 5.561161 1.799496 3.423122 16 17 18 19 16 O 0.000000 17 O 2.608065 0.000000 18 H 4.138831 3.320280 0.000000 19 H 2.773902 4.100100 3.727202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149551 0.6075182 0.5445523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9415771805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375249475E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054003 -0.000058169 -0.000113850 2 6 -0.000018501 0.000035061 0.000002414 3 6 0.000191221 0.000088429 0.000186879 4 6 0.000328669 0.000062377 0.000228402 5 6 0.000313788 -0.000055224 0.000135081 6 6 0.000113688 -0.000095237 -0.000018451 7 1 0.000031717 0.000018925 0.000035216 8 1 -0.000022724 -0.000002995 -0.000019241 9 1 -0.000012259 0.000008936 -0.000003942 10 6 0.000253823 0.000175497 0.000341445 11 6 0.000502608 0.000107959 0.000371279 12 1 0.000037647 -0.000011360 0.000017686 13 1 0.000006391 -0.000014561 -0.000006344 14 1 0.000052894 0.000003087 0.000038376 15 16 -0.000993406 0.000052185 -0.000727921 16 8 -0.000893621 0.000132933 -0.000393176 17 8 0.000101234 -0.000480946 -0.000143435 18 1 0.000014227 0.000017929 0.000030967 19 1 0.000046606 0.000015175 0.000038616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993406 RMS 0.000257798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008691810 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.73030 # 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 2.741550 -1.172551 -0.512073 2 6 0 1.622120 -1.548741 0.136128 3 6 0 0.727950 -0.573935 0.784204 4 6 0 1.094184 0.862178 0.668466 5 6 0 2.335674 1.185593 -0.054207 6 6 0 3.110224 0.234359 -0.610428 7 1 0 -1.039549 -0.341763 1.977238 8 1 0 3.406445 -1.896735 -0.981214 9 1 0 1.337442 -2.597447 0.219302 10 6 0 -0.369494 -0.995212 1.437582 11 6 0 0.335842 1.849221 1.175596 12 1 0 2.594931 2.242892 -0.121063 13 1 0 4.026411 0.475870 -1.146053 14 1 0 0.582757 2.897121 1.078697 15 16 0 -2.160213 -0.136439 -0.770367 16 8 0 -1.760768 1.216174 -0.802871 17 8 0 -3.231624 -0.851262 -0.195022 18 1 0 -0.647307 -2.035532 1.526003 19 1 0 -0.594016 1.686768 1.702021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.602564 3.454123 2.145061 2.777621 4.225129 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344903 2.486724 3.781440 11 C 4.215064 3.779041 2.485683 1.344067 2.439702 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873722 4.662017 3.486551 2.137952 2.699170 15 S 5.016725 4.137919 3.309015 3.695752 4.740639 16 O 5.105041 4.468826 3.452103 3.231238 4.164406 17 O 5.990206 4.914770 4.088279 4.732242 5.929876 18 H 4.047573 2.705368 2.139595 3.487820 4.665929 19 H 4.919748 4.222772 2.775025 2.144343 3.452332 6 7 8 9 10 6 C 0.000000 7 H 4.924282 0.000000 8 H 2.183297 5.562125 0.000000 9 H 3.442431 3.718674 2.492591 0.000000 10 C 4.220739 1.080369 4.573952 2.639128 0.000000 11 C 3.673535 2.708272 5.302133 4.657312 2.942267 12 H 2.130542 4.928767 4.305220 5.012584 4.658595 13 H 1.088402 6.007281 2.457801 4.305813 5.306905 14 H 4.041230 3.732241 5.932748 5.612342 4.023163 15 S 5.285885 2.974455 5.842155 4.389715 2.969714 16 O 4.972682 3.267466 6.035072 5.018710 3.441730 17 O 6.447494 3.127858 6.765728 4.908889 3.298167 18 H 4.882191 1.796197 4.768470 2.441812 1.080400 19 H 4.601990 2.095037 6.003743 4.927828 2.704322 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432341 4.761378 0.000000 15 S 3.736295 5.356696 6.228192 4.488363 0.000000 16 O 2.951415 4.526712 5.844422 3.443543 1.410735 17 O 4.679531 6.597575 7.439410 5.497476 1.410644 18 H 4.022521 5.615144 5.940595 5.103353 3.341969 19 H 1.080810 3.715144 5.561128 1.799523 3.448153 16 17 18 19 16 O 0.000000 17 O 2.609060 0.000000 18 H 4.151752 3.323119 0.000000 19 H 2.803080 4.122784 3.726841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059608 0.6042984 0.5424404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6057423354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000487 0.000124 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607193865E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050031 -0.000054638 -0.000101768 2 6 -0.000017349 0.000032697 0.000005156 3 6 0.000178474 0.000081106 0.000175145 4 6 0.000305673 0.000057125 0.000211452 5 6 0.000290349 -0.000053478 0.000121740 6 6 0.000104808 -0.000089787 -0.000016711 7 1 0.000030257 0.000017224 0.000033280 8 1 -0.000021222 -0.000002588 -0.000017127 9 1 -0.000011403 0.000008595 -0.000003283 10 6 0.000237595 0.000162719 0.000318206 11 6 0.000467687 0.000098099 0.000341180 12 1 0.000034724 -0.000010886 0.000015774 13 1 0.000005738 -0.000013689 -0.000005815 14 1 0.000048968 0.000002671 0.000034736 15 16 -0.000930942 0.000051995 -0.000684733 16 8 -0.000843410 0.000126263 -0.000353155 17 8 0.000113022 -0.000444144 -0.000138370 18 1 0.000013235 0.000016774 0.000028682 19 1 0.000043827 0.000013941 0.000035610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930942 RMS 0.000241007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009414174 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.99954 # 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 2.740246 -1.174140 -0.514792 2 6 0 1.621722 -1.548045 0.136233 3 6 0 0.732597 -0.571702 0.789008 4 6 0 1.102382 0.863645 0.674075 5 6 0 2.343310 1.184421 -0.050878 6 6 0 3.113277 0.231807 -0.611050 7 1 0 -1.030738 -0.335815 1.987011 8 1 0 3.401230 -1.899416 -0.987713 9 1 0 1.333882 -2.595996 0.218142 10 6 0 -0.363102 -0.990906 1.446384 11 6 0 0.348295 1.851980 1.184835 12 1 0 2.606003 2.240966 -0.116008 13 1 0 4.028967 0.471412 -1.148401 14 1 0 0.598312 2.899278 1.089794 15 16 0 -2.169123 -0.135585 -0.777586 16 8 0 -1.777709 1.219023 -0.809902 17 8 0 -3.230321 -0.861051 -0.197251 18 1 0 -0.643252 -2.030562 1.535033 19 1 0 -0.580779 1.691154 1.713130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872032 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457773 2.439476 2.876357 2.468697 1.346891 7 H 4.602404 3.454045 2.144808 2.777176 4.224726 8 H 1.089302 2.133861 3.470038 3.959892 3.392182 9 H 2.129959 1.089845 2.187509 3.497225 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215158 3.779068 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.873941 4.662117 3.486576 2.137922 2.699423 15 S 5.024893 4.147362 3.326318 3.715982 4.757370 16 O 5.121156 4.484191 3.473449 3.259357 4.190479 17 O 5.987196 4.911770 4.094038 4.744059 5.938917 18 H 4.047629 2.705471 2.139576 3.487825 4.665917 19 H 4.919629 4.222562 2.774793 2.144164 3.452362 6 7 8 9 10 6 C 0.000000 7 H 4.923919 0.000000 8 H 2.183324 5.562029 0.000000 9 H 3.442423 3.718702 2.492636 0.000000 10 C 4.220577 1.080352 4.573883 2.639062 0.000000 11 C 3.673594 2.707705 5.302202 4.657291 2.942192 12 H 2.130520 4.928323 4.305231 5.012599 4.658502 13 H 1.088413 6.006916 2.457784 4.305800 5.306746 14 H 4.041450 3.731572 5.932946 5.612386 4.023059 15 S 5.297779 2.996499 5.846715 4.395012 2.989870 16 O 4.993585 3.286063 6.047949 5.029239 3.460596 17 O 6.450333 3.144048 6.758734 4.900462 3.307467 18 H 4.882161 1.796273 4.768572 2.441921 1.080383 19 H 4.601908 2.094297 6.003594 4.927532 2.704068 11 12 13 14 15 11 C 0.000000 12 H 2.634529 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432725 4.761663 0.000000 15 S 3.760173 5.374709 6.238771 4.511784 0.000000 16 O 2.983203 4.554425 5.864383 3.475281 1.410394 17 O 4.698637 6.609976 7.441599 5.518604 1.410401 18 H 4.022429 5.615117 5.940566 5.103239 3.356699 19 H 1.080805 3.715322 5.561105 1.799547 3.473251 16 17 18 19 16 O 0.000000 17 O 2.610006 0.000000 18 H 4.164795 3.325882 0.000000 19 H 2.832179 4.145283 3.726499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970614 0.6011111 0.5403351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2735879663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756460288E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046513 -0.000051392 -0.000091140 2 6 -0.000015682 0.000030208 0.000008143 3 6 0.000167111 0.000073727 0.000165192 4 6 0.000284045 0.000051852 0.000195637 5 6 0.000268294 -0.000051832 0.000109564 6 6 0.000096067 -0.000084481 -0.000015625 7 1 0.000028991 0.000015582 0.000031597 8 1 -0.000019873 -0.000002195 -0.000015269 9 1 -0.000010525 0.000008206 -0.000002607 10 6 0.000224026 0.000150078 0.000298796 11 6 0.000433913 0.000088829 0.000312368 12 1 0.000031984 -0.000010422 0.000014055 13 1 0.000005058 -0.000012836 -0.000005399 14 1 0.000045184 0.000002318 0.000031301 15 16 -0.000874404 0.000053056 -0.000646052 16 8 -0.000795285 0.000120141 -0.000315598 17 8 0.000124055 -0.000409206 -0.000134450 18 1 0.000012516 0.000015604 0.000026855 19 1 0.000041036 0.000012762 0.000032634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874404 RMS 0.000225535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010248573 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.26877 # 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 2.738952 -1.175743 -0.517410 2 6 0 1.621348 -1.547375 0.136437 3 6 0 0.737276 -0.569518 0.793873 4 6 0 1.110546 0.865053 0.679628 5 6 0 2.350860 1.183206 -0.047658 6 6 0 3.116284 0.229227 -0.611688 7 1 0 -1.021749 -0.329985 1.997054 8 1 0 3.396047 -1.902098 -0.994038 9 1 0 1.330375 -2.594562 0.217139 10 6 0 -0.356633 -0.986670 1.455286 11 6 0 0.360642 1.854673 1.193879 12 1 0 2.616932 2.238991 -0.111166 13 1 0 4.031456 0.466934 -1.150782 14 1 0 0.613665 2.901364 1.100499 15 16 0 -2.178053 -0.134642 -0.784927 16 8 0 -1.794798 1.221981 -0.816624 17 8 0 -3.228726 -0.870833 -0.199529 18 1 0 -0.639115 -2.025662 1.544142 19 1 0 -0.567589 1.695478 1.724136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525031 1.486732 0.000000 5 C 2.436374 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876330 2.468756 1.346877 7 H 4.602250 3.453968 2.144573 2.776762 4.224344 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442573 1.344664 2.486592 3.781233 11 C 4.215245 3.779086 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394554 3.963273 3.469959 2.134088 14 H 4.874144 4.662202 3.486592 2.137894 2.699663 15 S 5.033129 4.156943 3.343781 3.736200 4.774028 16 O 5.137460 4.499746 3.494935 3.287429 4.216551 17 O 5.983912 4.908544 4.099612 4.755575 5.947599 18 H 4.047678 2.705566 2.139559 3.487826 4.665899 19 H 4.919517 4.222360 2.774575 2.144001 3.452394 6 7 8 9 10 6 C 0.000000 7 H 4.923573 0.000000 8 H 2.183348 5.561933 0.000000 9 H 3.442414 3.718722 2.492681 0.000000 10 C 4.220420 1.080337 4.573818 2.639000 0.000000 11 C 3.673650 2.707181 5.302263 4.657263 2.942117 12 H 2.130499 4.927903 4.305242 5.012609 4.658407 13 H 1.088424 6.006566 2.457768 4.305787 5.306589 14 H 4.041659 3.730953 5.933127 5.612415 4.022955 15 S 5.309653 3.019042 5.851343 4.400500 3.010328 16 O 5.014608 3.304994 6.061041 5.039977 3.479660 17 O 6.452842 3.160418 6.751472 4.891856 3.316738 18 H 4.882126 1.796347 4.768664 2.442022 1.080368 19 H 4.601835 2.093620 6.003452 4.927245 2.703831 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080880 2.433095 4.761934 0.000000 15 S 3.783916 5.392584 6.249300 4.534959 0.000000 16 O 3.014688 4.582067 5.884471 3.506620 1.410076 17 O 4.717365 6.621973 7.443437 5.539270 1.410171 18 H 4.022338 5.615083 5.940529 5.103123 3.371772 19 H 1.080800 3.715496 5.561087 1.799568 3.498332 16 17 18 19 16 O 0.000000 17 O 2.610905 0.000000 18 H 4.178038 3.328679 0.000000 19 H 2.861066 4.167504 3.726177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882390 0.5979566 0.5382382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9450483520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829094365E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043369 -0.000048431 -0.000081773 2 6 -0.000013649 0.000027623 0.000011222 3 6 0.000156947 0.000066332 0.000156766 4 6 0.000263735 0.000046594 0.000180813 5 6 0.000247603 -0.000050285 0.000098475 6 6 0.000087617 -0.000079377 -0.000014988 7 1 0.000027915 0.000014000 0.000030149 8 1 -0.000018659 -0.000001818 -0.000013628 9 1 -0.000009644 0.000007779 -0.000001935 10 6 0.000212882 0.000137664 0.000282724 11 6 0.000401270 0.000080188 0.000284707 12 1 0.000029420 -0.000009968 0.000012508 13 1 0.000004381 -0.000012009 -0.000005061 14 1 0.000041545 0.000002033 0.000028054 15 16 -0.000823310 0.000055111 -0.000611203 16 8 -0.000749376 0.000114583 -0.000280330 17 8 0.000134406 -0.000376091 -0.000131641 18 1 0.000012038 0.000014421 0.000025422 19 1 0.000038247 0.000011650 0.000029721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823310 RMS 0.000211300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011203861 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.53801 # 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 2.737668 -1.177362 -0.519936 2 6 0 1.621014 -1.546741 0.136756 3 6 0 0.742004 -0.567398 0.798822 4 6 0 1.118659 0.866390 0.685116 5 6 0 2.358311 1.181946 -0.044547 6 6 0 3.119232 0.226623 -0.612351 7 1 0 -1.012544 -0.324302 2.007423 8 1 0 3.390895 -1.904778 -1.000210 9 1 0 1.326949 -2.593160 0.216316 10 6 0 -0.350042 -0.982534 1.464355 11 6 0 0.372838 1.857290 1.202682 12 1 0 2.627698 2.236968 -0.106537 13 1 0 4.033862 0.462444 -1.153210 14 1 0 0.628752 2.903373 1.110757 15 16 0 -2.187014 -0.133589 -0.792409 16 8 0 -1.812014 1.225055 -0.823006 17 8 0 -3.226828 -0.880598 -0.201873 18 1 0 -0.634826 -2.020865 1.553424 19 1 0 -0.554509 1.699720 1.734958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872327 2.525126 1.486791 0.000000 5 C 2.436440 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876299 2.468809 1.346865 7 H 4.602102 3.453894 2.144353 2.776377 4.223982 8 H 1.089267 2.133860 3.470119 3.960145 3.392254 9 H 2.129948 1.089860 2.187506 3.497376 3.922140 10 C 3.675503 2.442522 1.344558 2.486527 3.781129 11 C 4.215323 3.779097 2.485659 1.343877 2.440035 12 H 3.441024 3.922890 3.498570 2.186869 1.090635 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.874329 4.662272 3.486601 2.137868 2.699891 15 S 5.041448 4.166704 3.361451 3.756397 4.790607 16 O 5.153938 4.515494 3.516564 3.315406 4.242578 17 O 5.980339 4.905098 4.105010 4.766757 5.955889 18 H 4.047720 2.705652 2.139544 3.487823 4.665874 19 H 4.919409 4.222164 2.774369 2.143852 3.452427 6 7 8 9 10 6 C 0.000000 7 H 4.923242 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442404 3.718737 2.492725 0.000000 10 C 4.220265 1.080325 4.573754 2.638942 0.000000 11 C 3.673704 2.706702 5.302316 4.657225 2.942045 12 H 2.130480 4.927503 4.305251 5.012616 4.658308 13 H 1.088433 6.006229 2.457754 4.305775 5.306433 14 H 4.041854 3.730382 5.933290 5.612430 4.022853 15 S 5.321506 3.042173 5.856053 4.406240 3.031198 16 O 5.035716 3.324303 6.074333 5.050945 3.498976 17 O 6.454991 3.177029 6.743926 4.883096 3.326049 18 H 4.882083 1.796417 4.768747 2.442117 1.080354 19 H 4.601767 2.093012 6.003313 4.926964 2.703613 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433451 4.762190 0.000000 15 S 3.807470 5.410306 6.259771 4.557820 0.000000 16 O 3.045769 4.609592 5.904650 3.537447 1.409779 17 O 4.735652 6.633534 7.444893 5.559401 1.409953 18 H 4.022250 5.615040 5.940483 5.103009 3.387334 19 H 1.080795 3.715667 5.561072 1.799587 3.523305 16 17 18 19 16 O 0.000000 17 O 2.611758 0.000000 18 H 4.191562 3.331629 0.000000 19 H 2.889603 4.189349 3.725877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794779 0.5948352 0.5361513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6200732016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122830884348E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040535 -0.000045760 -0.000073483 2 6 -0.000011365 0.000024975 0.000014266 3 6 0.000147827 0.000058973 0.000149659 4 6 0.000244686 0.000041380 0.000166859 5 6 0.000228265 -0.000048837 0.000088382 6 6 0.000079582 -0.000074513 -0.000014618 7 1 0.000027018 0.000012481 0.000028907 8 1 -0.000017565 -0.000001459 -0.000012178 9 1 -0.000008780 0.000007325 -0.000001291 10 6 0.000203934 0.000125566 0.000269525 11 6 0.000369808 0.000072204 0.000258183 12 1 0.000027028 -0.000009525 0.000011125 13 1 0.000003731 -0.000011215 -0.000004770 14 1 0.000038052 0.000001818 0.000024979 15 16 -0.000777221 0.000057927 -0.000579591 16 8 -0.000705855 0.000109574 -0.000247290 17 8 0.000144137 -0.000344761 -0.000129896 18 1 0.000011771 0.000013237 0.000024332 19 1 0.000035482 0.000010612 0.000026901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777221 RMS 0.000198239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012292800 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.80724 # 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 2.736395 -1.178998 -0.522375 2 6 0 1.620734 -1.546155 0.137200 3 6 0 0.746792 -0.565361 0.803878 4 6 0 1.126705 0.867648 0.690530 5 6 0 2.365648 1.180641 -0.041547 6 6 0 3.122112 0.223997 -0.613047 7 1 0 -1.003079 -0.318797 2.018178 8 1 0 3.385770 -1.907451 -1.006247 9 1 0 1.323629 -2.591803 0.215692 10 6 0 -0.343283 -0.978526 1.473654 11 6 0 0.384833 1.859820 1.211195 12 1 0 2.638281 2.234898 -0.102116 13 1 0 4.036171 0.457952 -1.155694 14 1 0 0.643508 2.905299 1.120505 15 16 0 -2.196017 -0.132404 -0.800049 16 8 0 -1.829337 1.228258 -0.829019 17 8 0 -3.224611 -0.890337 -0.204301 18 1 0 -0.630313 -2.016203 1.562972 19 1 0 -0.541606 1.703867 1.745514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473156 0.000000 4 C 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468855 1.346855 7 H 4.601959 3.453822 2.144148 2.776019 4.223636 8 H 1.089249 2.133860 3.470153 3.960253 3.392286 9 H 2.129945 1.089868 2.187503 3.497435 3.922156 10 C 3.675424 2.442474 1.344459 2.486465 3.781024 11 C 4.215392 3.779098 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.874496 4.662328 3.486603 2.137844 2.700106 15 S 5.049866 4.176687 3.379372 3.776560 4.807098 16 O 5.170572 4.531438 3.538341 3.343239 4.268521 17 O 5.976461 4.901437 4.110240 4.777571 5.963760 18 H 4.047754 2.705732 2.139529 3.487817 4.665841 19 H 4.919301 4.221970 2.774175 2.143715 3.452460 6 7 8 9 10 6 C 0.000000 7 H 4.922923 0.000000 8 H 2.183390 5.561742 0.000000 9 H 3.442394 3.718748 2.492769 0.000000 10 C 4.220112 1.080315 4.573691 2.638888 0.000000 11 C 3.673754 2.706269 5.302358 4.657179 2.941980 12 H 2.130462 4.927120 4.305259 5.012620 4.658205 13 H 1.088442 6.005902 2.457741 4.305763 5.306276 14 H 4.042036 3.729861 5.933434 5.612431 4.022756 15 S 5.333337 3.065982 5.860858 4.412288 3.052584 16 O 5.056879 3.344041 6.087809 5.062161 3.518601 17 O 6.456756 3.193944 6.736080 4.874205 3.335470 18 H 4.882033 1.796484 4.768819 2.442206 1.080341 19 H 4.601701 2.092480 6.003173 4.926686 2.703418 11 12 13 14 15 11 C 0.000000 12 H 2.635051 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433794 4.762431 0.000000 15 S 3.830776 5.427860 6.270181 4.580291 0.000000 16 O 3.076344 4.636952 5.924886 3.567642 1.409501 17 O 4.753428 6.644625 7.445938 5.578917 1.409746 18 H 4.022166 5.614988 5.940427 5.102899 3.403527 19 H 1.080790 3.715833 5.561058 1.799603 3.548078 16 17 18 19 16 O 0.000000 17 O 2.612567 0.000000 18 H 4.205449 3.334848 0.000000 19 H 2.917649 4.210723 3.725602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707650 0.5917477 0.5340763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2986433802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123767453877E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037955 -0.000043361 -0.000066130 2 6 -0.000008953 0.000022304 0.000017203 3 6 0.000139615 0.000051705 0.000143676 4 6 0.000226877 0.000036244 0.000153721 5 6 0.000210260 -0.000047478 0.000079231 6 6 0.000072054 -0.000069947 -0.000014395 7 1 0.000026297 0.000011028 0.000027848 8 1 -0.000016579 -0.000001121 -0.000010897 9 1 -0.000007945 0.000006855 -0.000000684 10 6 0.000196941 0.000113885 0.000258762 11 6 0.000339602 0.000064891 0.000232832 12 1 0.000024808 -0.000009093 0.000009886 13 1 0.000003120 -0.000010464 -0.000004516 14 1 0.000034712 0.000001667 0.000022072 15 16 -0.000735706 0.000061309 -0.000550684 16 8 -0.000664882 0.000105069 -0.000216495 17 8 0.000153292 -0.000315200 -0.000129143 18 1 0.000011681 0.000012058 0.000023519 19 1 0.000032760 0.000009651 0.000024195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735706 RMS 0.000186302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013517335 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.07647 # 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 2.735133 -1.180654 -0.524733 2 6 0 1.620520 -1.545627 0.137780 3 6 0 0.751654 -0.563424 0.809060 4 6 0 1.134663 0.868818 0.695857 5 6 0 2.372855 1.179287 -0.038661 6 6 0 3.124913 0.221351 -0.613778 7 1 0 -0.993314 -0.313501 2.029376 8 1 0 3.380673 -1.910115 -1.012163 9 1 0 1.320439 -2.590506 0.215279 10 6 0 -0.336313 -0.974674 1.483243 11 6 0 0.396577 1.862253 1.219367 12 1 0 2.648660 2.232782 -0.097902 13 1 0 4.038373 0.453467 -1.158238 14 1 0 0.657863 2.907137 1.129676 15 16 0 -2.205067 -0.131064 -0.807856 16 8 0 -1.846745 1.231597 -0.834633 17 8 0 -3.222063 -0.900038 -0.206832 18 1 0 -0.625508 -2.011710 1.572875 19 1 0 -0.528947 1.707902 1.755723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872573 2.525282 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472761 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.601820 3.453752 2.143956 2.775687 4.223303 8 H 1.089231 2.133860 3.470184 3.960349 3.392317 9 H 2.129944 1.089875 2.187499 3.497483 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780916 11 C 4.215450 3.779090 2.485628 1.343781 2.440236 12 H 3.441105 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394415 3.963187 3.470118 2.134062 14 H 4.874644 4.662368 3.486601 2.137822 2.700310 15 S 5.058396 4.186924 3.397581 3.796672 4.823490 16 O 5.187350 4.547580 3.560268 3.370875 4.294337 17 O 5.972268 4.897566 4.115309 4.787981 5.971179 18 H 4.047780 2.705804 2.139514 3.487808 4.665800 19 H 4.919192 4.221777 2.773992 2.143590 3.452492 6 7 8 9 10 6 C 0.000000 7 H 4.922614 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718757 2.492812 0.000000 10 C 4.219959 1.080306 4.573630 2.638839 0.000000 11 C 3.673799 2.705886 5.302389 4.657122 2.941924 12 H 2.130445 4.926748 4.305266 5.012620 4.658096 13 H 1.088450 6.005581 2.457728 4.305751 5.306118 14 H 4.042204 3.729391 5.933556 5.612416 4.022667 15 S 5.345143 3.090553 5.865770 4.418694 3.074583 16 O 5.078066 3.364256 6.101457 5.073642 3.538586 17 O 6.458113 3.211226 6.727922 4.865201 3.345068 18 H 4.881974 1.796549 4.768882 2.442290 1.080329 19 H 4.601637 2.092030 6.003030 4.926409 2.703251 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434128 4.762657 0.000000 15 S 3.853764 5.445225 6.280525 4.602289 0.000000 16 O 3.106305 4.664098 5.945151 3.597082 1.409240 17 O 4.770624 6.655210 7.446548 5.597737 1.409550 18 H 4.022091 5.614925 5.940359 5.102795 3.420485 19 H 1.080785 3.715994 5.561042 1.799616 3.572549 16 17 18 19 16 O 0.000000 17 O 2.613332 0.000000 18 H 4.219781 3.338453 0.000000 19 H 2.945063 4.231529 3.725355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620904 0.5886955 0.5320152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9807844900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124644296472E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035598 -0.000041243 -0.000059586 2 6 -0.000006498 0.000019644 0.000019952 3 6 0.000132151 0.000044593 0.000138667 4 6 0.000210270 0.000031236 0.000141363 5 6 0.000193571 -0.000046202 0.000070963 6 6 0.000065093 -0.000065700 -0.000014241 7 1 0.000025738 0.000009646 0.000026936 8 1 -0.000015687 -0.000000811 -0.000009757 9 1 -0.000007150 0.000006374 -0.000000124 10 6 0.000191671 0.000102723 0.000249993 11 6 0.000310761 0.000058233 0.000208715 12 1 0.000022754 -0.000008673 0.000008783 13 1 0.000002564 -0.000009756 -0.000004281 14 1 0.000031536 0.000001575 0.000019330 15 16 -0.000698331 0.000065082 -0.000524012 16 8 -0.000626596 0.000100996 -0.000187989 17 8 0.000161902 -0.000287384 -0.000129285 18 1 0.000011741 0.000010898 0.000022937 19 1 0.000030108 0.000008768 0.000021635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698331 RMS 0.000175439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014882954 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.34569 # 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 2.733884 -1.182331 -0.527012 2 6 0 1.620384 -1.545168 0.138502 3 6 0 0.756600 -0.561604 0.814384 4 6 0 1.142513 0.869889 0.701084 5 6 0 2.379918 1.177884 -0.035890 6 6 0 3.127629 0.218689 -0.614545 7 1 0 -0.983210 -0.308445 2.041067 8 1 0 3.375607 -1.912767 -1.017970 9 1 0 1.317397 -2.589284 0.215087 10 6 0 -0.329090 -0.971007 1.493174 11 6 0 0.408017 1.864581 1.227146 12 1 0 2.658816 2.230620 -0.093894 13 1 0 4.040462 0.448996 -1.160837 14 1 0 0.671745 2.908884 1.138206 15 16 0 -2.214169 -0.129551 -0.815834 16 8 0 -1.864218 1.235084 -0.839824 17 8 0 -3.219171 -0.909690 -0.209484 18 1 0 -0.620345 -2.007419 1.583210 19 1 0 -0.516599 1.711811 1.765507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872679 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472807 0.000000 6 C 1.457927 2.439274 2.876191 2.468932 1.346837 7 H 4.601684 3.453685 2.143777 2.775379 4.222979 8 H 1.089213 2.133861 3.470211 3.960433 3.392344 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675271 2.442386 1.344280 2.486347 3.780806 11 C 4.215495 3.779070 2.485610 1.343740 2.440329 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184058 3.394370 3.963150 3.470159 2.134054 14 H 4.874772 4.662392 3.486595 2.137802 2.700503 15 S 5.067050 4.197443 3.416101 3.816705 4.839767 16 O 5.204257 4.563921 3.582342 3.398263 4.319985 17 O 5.967748 4.893488 4.120221 4.797950 5.978118 18 H 4.047797 2.705869 2.139498 3.487796 4.665749 19 H 4.919079 4.221582 2.773821 2.143474 3.452523 6 7 8 9 10 6 C 0.000000 7 H 4.922311 0.000000 8 H 2.183426 5.561550 0.000000 9 H 3.442374 3.718766 2.492856 0.000000 10 C 4.219806 1.080300 4.573569 2.638797 0.000000 11 C 3.673837 2.705554 5.302405 4.657053 2.941879 12 H 2.130430 4.926384 4.305272 5.012618 4.657980 13 H 1.088458 6.005263 2.457716 4.305739 5.305955 14 H 4.042357 3.728973 5.933656 5.612384 4.022589 15 S 5.356921 3.115951 5.870802 4.425499 3.097271 16 O 5.099249 3.384995 6.115265 5.085400 3.558979 17 O 6.459039 3.228931 6.719443 4.856104 3.354903 18 H 4.881905 1.796612 4.768934 2.442370 1.080318 19 H 4.601571 2.091672 6.002880 4.926130 2.703115 11 12 13 14 15 11 C 0.000000 12 H 2.635379 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080755 2.434452 4.762866 0.000000 15 S 3.876363 5.462379 6.290799 4.623728 0.000000 16 O 3.135551 4.690984 5.965419 3.625647 1.408997 17 O 4.787168 6.665256 7.446702 5.615781 1.409363 18 H 4.022026 5.614850 5.940277 5.102701 3.438325 19 H 1.080780 3.716152 5.561024 1.799626 3.596621 16 17 18 19 16 O 0.000000 17 O 2.614055 0.000000 18 H 4.234636 3.342553 0.000000 19 H 2.971716 4.251676 3.725139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534482 0.5856804 0.5299702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6665789040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125466753374E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033440 -0.000039383 -0.000053743 2 6 -0.000004072 0.000017029 0.000022494 3 6 0.000125311 0.000037694 0.000134477 4 6 0.000194837 0.000026397 0.000129798 5 6 0.000178149 -0.000044998 0.000063495 6 6 0.000058742 -0.000061801 -0.000014079 7 1 0.000025322 0.000008342 0.000026143 8 1 -0.000014879 -0.000000529 -0.000008746 9 1 -0.000006406 0.000005896 0.000000382 10 6 0.000187857 0.000092178 0.000242767 11 6 0.000283391 0.000052214 0.000185904 12 1 0.000020861 -0.000008261 0.000007799 13 1 0.000002066 -0.000009098 -0.000004061 14 1 0.000028535 0.000001522 0.000016764 15 16 -0.000664558 0.000069060 -0.000499105 16 8 -0.000591122 0.000097302 -0.000161826 17 8 0.000169944 -0.000261303 -0.000130225 18 1 0.000011917 0.000009777 0.000022530 19 1 0.000027545 0.000007964 0.000019232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664558 RMS 0.000165585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016386564 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.61491 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732651 -1.184030 -0.529213 2 6 0 1.620336 -1.544788 0.139370 3 6 0 0.761636 -0.559915 0.819859 4 6 0 1.150234 0.870856 0.706194 5 6 0 2.386823 1.176430 -0.033236 6 6 0 3.130255 0.216011 -0.615347 7 1 0 -0.972734 -0.303657 2.053291 8 1 0 3.370575 -1.915404 -1.023674 9 1 0 1.314520 -2.588147 0.215119 10 6 0 -0.321581 -0.967548 1.503486 11 6 0 0.419104 1.866795 1.234485 12 1 0 2.668727 2.228415 -0.090089 13 1 0 4.042434 0.444547 -1.163484 14 1 0 0.685089 2.910537 1.146034 15 16 0 -2.223322 -0.127849 -0.823977 16 8 0 -1.881737 1.238726 -0.844574 17 8 0 -3.215926 -0.919279 -0.212276 18 1 0 -0.614768 -2.003359 1.594041 19 1 0 -0.504623 1.715581 1.774795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 4.601550 3.453622 2.143609 2.775093 4.222662 8 H 1.089195 2.133862 3.470234 3.960505 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344199 2.486291 3.780690 11 C 4.215527 3.779039 2.485592 1.343703 2.440418 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394326 3.963109 3.470195 2.134048 14 H 4.874879 4.662400 3.486587 2.137783 2.700686 15 S 5.075832 4.208261 3.434946 3.836628 4.855909 16 O 5.221281 4.580460 3.604562 3.425356 4.345430 17 O 5.962895 4.889207 4.124979 4.807445 5.984551 18 H 4.047805 2.705927 2.139481 3.487781 4.665688 19 H 4.918958 4.221383 2.773662 2.143367 3.452553 6 7 8 9 10 6 C 0.000000 7 H 4.922011 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442364 3.718777 2.492900 0.000000 10 C 4.219649 1.080294 4.573509 2.638761 0.000000 11 C 3.673868 2.705276 5.302405 4.656972 2.941850 12 H 2.130416 4.926022 4.305277 5.012614 4.657854 13 H 1.088464 6.004944 2.457705 4.305728 5.305787 14 H 4.042495 3.728610 5.933732 5.612335 4.022524 15 S 5.368663 3.142220 5.875961 4.432732 3.120705 16 O 5.120405 3.406296 6.129225 5.097447 3.579821 17 O 6.459517 3.247106 6.710636 4.846930 3.365026 18 H 4.881823 1.796674 4.768975 2.442449 1.080307 19 H 4.601503 2.091413 6.002720 4.925845 2.703016 11 12 13 14 15 11 C 0.000000 12 H 2.635539 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080726 2.434771 4.763060 0.000000 15 S 3.898497 5.479298 6.300999 4.644522 0.000000 16 O 3.163989 4.717568 5.985668 3.653227 1.408769 17 O 4.802996 6.674732 7.446383 5.632975 1.409186 18 H 4.021973 5.614761 5.940179 5.102618 3.457138 19 H 1.080774 3.716307 5.561002 1.799632 3.620190 16 17 18 19 16 O 0.000000 17 O 2.614737 0.000000 18 H 4.250079 3.347243 0.000000 19 H 2.997487 4.271078 3.724960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448368 0.5827048 0.5279436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3561643459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126239940992E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031468 -0.000037769 -0.000048511 2 6 -0.000001749 0.000014493 0.000024804 3 6 0.000118960 0.000031080 0.000130962 4 6 0.000180507 0.000021783 0.000118997 5 6 0.000163975 -0.000043855 0.000056803 6 6 0.000052995 -0.000058264 -0.000013898 7 1 0.000025028 0.000007115 0.000025404 8 1 -0.000014144 -0.000000279 -0.000007846 9 1 -0.000005713 0.000005425 0.000000836 10 6 0.000185194 0.000082351 0.000236657 11 6 0.000257598 0.000046791 0.000164483 12 1 0.000019127 -0.000007861 0.000006929 13 1 0.000001632 -0.000008493 -0.000003848 14 1 0.000025714 0.000001500 0.000014370 15 16 -0.000633881 0.000073144 -0.000475483 16 8 -0.000558509 0.000093802 -0.000138033 17 8 0.000177450 -0.000236905 -0.000131866 18 1 0.000012187 0.000008709 0.000022244 19 1 0.000025097 0.000007232 0.000016997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633881 RMS 0.000156665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018032540 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.88413 # 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 2.731437 -1.185755 -0.531336 2 6 0 1.620381 -1.544496 0.140388 3 6 0 0.766767 -0.558370 0.825490 4 6 0 1.157807 0.871711 0.711175 5 6 0 2.393558 1.174926 -0.030701 6 6 0 3.132786 0.213320 -0.616181 7 1 0 -0.961863 -0.299157 2.066069 8 1 0 3.365582 -1.918026 -1.029278 9 1 0 1.311820 -2.587108 0.215378 10 6 0 -0.313763 -0.964319 1.514205 11 6 0 0.429792 1.868890 1.241341 12 1 0 2.678377 2.226168 -0.086486 13 1 0 4.044289 0.440126 -1.166170 14 1 0 0.697834 2.912094 1.153110 15 16 0 -2.232517 -0.125943 -0.832273 16 8 0 -1.899287 1.242529 -0.848873 17 8 0 -3.212321 -0.928793 -0.215227 18 1 0 -0.608734 -1.999556 1.605413 19 1 0 -0.493076 1.719204 1.783528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525436 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.601416 3.453563 2.143452 2.774828 4.222347 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442313 1.344123 2.486238 3.780567 11 C 4.215544 3.778995 2.485574 1.343669 2.440503 12 H 3.441209 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963062 3.470226 2.134041 14 H 4.874963 4.662391 3.486576 2.137766 2.700860 15 S 5.084742 4.219382 3.454110 3.856403 4.871894 16 O 5.238416 4.597195 3.626924 3.452113 4.370640 17 O 5.957702 4.884727 4.129582 4.816436 5.990456 18 H 4.047803 2.705980 2.139462 3.487764 4.665614 19 H 4.918827 4.221178 2.773515 2.143268 3.452582 6 7 8 9 10 6 C 0.000000 7 H 4.921712 0.000000 8 H 2.183455 5.561357 0.000000 9 H 3.442354 3.718792 2.492945 0.000000 10 C 4.219488 1.080290 4.573450 2.638734 0.000000 11 C 3.673891 2.705053 5.302387 4.656876 2.941837 12 H 2.130404 4.925658 4.305282 5.012606 4.657716 13 H 1.088470 6.004621 2.457695 4.305718 5.305610 14 H 4.042619 3.728300 5.933781 5.612267 4.022474 15 S 5.380360 3.169377 5.881248 4.440409 3.144909 16 O 5.141516 3.428184 6.143329 5.109790 3.601139 17 O 6.459533 3.265779 6.701497 4.837694 3.375476 18 H 4.881728 1.796736 4.769007 2.442528 1.080297 19 H 4.601431 2.091260 6.002546 4.925552 2.702958 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571877 2.494269 0.000000 14 H 1.080697 2.435086 4.763239 0.000000 15 S 3.920093 5.495953 6.311118 4.664587 0.000000 16 O 3.191541 4.743816 6.005883 3.679732 1.408557 17 O 4.818050 6.683612 7.445577 5.649254 1.409017 18 H 4.021935 5.614656 5.940062 5.102549 3.476983 19 H 1.080768 3.716461 5.560975 1.799634 3.643163 16 17 18 19 16 O 0.000000 17 O 2.615378 0.000000 18 H 4.266164 3.352600 0.000000 19 H 3.022282 4.289662 3.724819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362596 0.5797717 0.5259379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0497367957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126968641028E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029666 -0.000036382 -0.000043789 2 6 0.000000424 0.000012066 0.000026859 3 6 0.000112964 0.000024833 0.000127960 4 6 0.000167219 0.000017451 0.000108964 5 6 0.000150992 -0.000042764 0.000050813 6 6 0.000047841 -0.000055094 -0.000013664 7 1 0.000024822 0.000005976 0.000024690 8 1 -0.000013472 -0.000000064 -0.000007038 9 1 -0.000005079 0.000004967 0.000001238 10 6 0.000183358 0.000073319 0.000231204 11 6 0.000233474 0.000041915 0.000144497 12 1 0.000017543 -0.000007473 0.000006157 13 1 0.000001259 -0.000007940 -0.000003646 14 1 0.000023083 0.000001485 0.000012156 15 16 -0.000605677 0.000077158 -0.000452698 16 8 -0.000528739 0.000090417 -0.000116588 17 8 0.000184365 -0.000214155 -0.000134071 18 1 0.000012510 0.000007717 0.000022023 19 1 0.000022780 0.000006568 0.000014934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605677 RMS 0.000148577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019803490 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.15334 # 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 2.730243 -1.187507 -0.533380 2 6 0 1.620523 -1.544298 0.141554 3 6 0 0.771991 -0.556978 0.831275 4 6 0 1.165214 0.872452 0.716012 5 6 0 2.400113 1.173369 -0.028286 6 6 0 3.135223 0.210615 -0.617041 7 1 0 -0.950589 -0.294959 2.079403 8 1 0 3.360631 -1.920632 -1.034783 9 1 0 1.309303 -2.586175 0.215862 10 6 0 -0.305623 -0.961331 1.525339 11 6 0 0.440046 1.870862 1.247682 12 1 0 2.687754 2.223881 -0.083082 13 1 0 4.046030 0.435735 -1.168882 14 1 0 0.709934 2.913557 1.159396 15 16 0 -2.241743 -0.123826 -0.840698 16 8 0 -1.916860 1.246495 -0.852719 17 8 0 -3.208350 -0.938222 -0.218355 18 1 0 -0.602215 -1.996024 1.617347 19 1 0 -0.482003 1.722671 1.791656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473268 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469006 1.346816 7 H 4.601283 3.453509 2.143306 2.774582 4.222031 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442283 1.344053 2.486187 3.780437 11 C 4.215543 3.778936 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.875024 4.662364 3.486564 2.137751 2.701026 15 S 5.093772 4.230799 3.473574 3.875987 4.887695 16 O 5.255656 4.614129 3.649421 3.478506 4.395600 17 O 5.952165 4.880048 4.134028 4.824898 5.995815 18 H 4.047790 2.706027 2.139441 3.487745 4.665526 19 H 4.918685 4.220964 2.773380 2.143177 3.452610 6 7 8 9 10 6 C 0.000000 7 H 4.921410 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442345 3.718813 2.492991 0.000000 10 C 4.219320 1.080287 4.573391 2.638718 0.000000 11 C 3.673906 2.704886 5.302348 4.656763 2.941842 12 H 2.130394 4.925286 4.305286 5.012597 4.657563 13 H 1.088475 6.004288 2.457686 4.305709 5.305422 14 H 4.042727 3.728045 5.933801 5.612178 4.022440 15 S 5.391998 3.197399 5.886662 4.448530 3.169876 16 O 5.162570 3.450667 6.157578 5.122437 3.622947 17 O 6.459078 3.284960 6.692025 4.828404 3.386270 18 H 4.881617 1.796798 4.769028 2.442609 1.080288 19 H 4.601354 2.091220 6.002355 4.925248 2.702943 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080669 2.435401 4.763404 0.000000 15 S 3.941080 5.512319 6.321148 4.683852 0.000000 16 O 3.218155 4.769706 6.026056 3.705098 1.408359 17 O 4.832288 6.691878 7.444278 5.664569 1.408857 18 H 4.021911 5.614531 5.939925 5.102493 3.497880 19 H 1.080761 3.716614 5.560942 1.799632 3.665451 16 17 18 19 16 O 0.000000 17 O 2.615980 0.000000 18 H 4.282925 3.358673 0.000000 19 H 3.046027 4.307373 3.724719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277244 0.5768842 0.5239554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7475335253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127657172728E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028019 -0.000035203 -0.000039491 2 6 0.000002394 0.000009769 0.000028661 3 6 0.000107198 0.000019023 0.000125284 4 6 0.000154892 0.000013453 0.000099680 5 6 0.000139122 -0.000041717 0.000045459 6 6 0.000043254 -0.000052269 -0.000013360 7 1 0.000024666 0.000004931 0.000023957 8 1 -0.000012852 0.000000116 -0.000006309 9 1 -0.000004503 0.000004530 0.000001588 10 6 0.000181990 0.000065149 0.000225972 11 6 0.000211082 0.000037529 0.000125967 12 1 0.000016103 -0.000007101 0.000005475 13 1 0.000000946 -0.000007442 -0.000003447 14 1 0.000020650 0.000001458 0.000010126 15 16 -0.000579298 0.000080960 -0.000430279 16 8 -0.000501719 0.000087036 -0.000097425 17 8 0.000190632 -0.000193010 -0.000136714 18 1 0.000012853 0.000006819 0.000021816 19 1 0.000020607 0.000005969 0.000013038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579298 RMS 0.000141200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021683775 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.42255 # 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 2.729073 -1.189289 -0.535342 2 6 0 1.620762 -1.544198 0.142868 3 6 0 0.777305 -0.555743 0.837206 4 6 0 1.172442 0.873077 0.720694 5 6 0 2.406483 1.171761 -0.025988 6 6 0 3.137565 0.207896 -0.617920 7 1 0 -0.938917 -0.291066 2.093274 8 1 0 3.355729 -1.923227 -1.040183 9 1 0 1.306971 -2.585354 0.216569 10 6 0 -0.297162 -0.958589 1.536876 11 6 0 0.449840 1.872711 1.253484 12 1 0 2.696853 2.221554 -0.079872 13 1 0 4.047663 0.431372 -1.171605 14 1 0 0.721359 2.914926 1.164872 15 16 0 -2.250983 -0.121494 -0.849223 16 8 0 -1.934455 1.250628 -0.856117 17 8 0 -3.204009 -0.947558 -0.221679 18 1 0 -0.595205 -1.992771 1.629842 19 1 0 -0.471438 1.725982 1.799147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525489 1.487021 0.000000 5 C 2.436814 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469020 1.346811 7 H 4.601149 3.453459 2.143169 2.774353 4.221710 8 H 1.089141 2.133866 3.470284 3.960649 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442259 1.343987 2.486139 3.780295 11 C 4.215524 3.778862 2.485539 1.343610 2.440662 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.875061 4.662318 3.486550 2.137736 2.701187 15 S 5.102908 4.242492 3.493300 3.895337 4.903287 16 O 5.273005 4.631263 3.672051 3.504524 4.420303 17 O 5.946283 4.875171 4.138311 4.832815 6.000620 18 H 4.047768 2.706070 2.139417 3.487723 4.665423 19 H 4.918527 4.220739 2.773257 2.143093 3.452638 6 7 8 9 10 6 C 0.000000 7 H 4.921101 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718843 2.493040 0.000000 10 C 4.219144 1.080285 4.573332 2.638715 0.000000 11 C 3.673912 2.704777 5.302287 4.656630 2.941867 12 H 2.130385 4.924901 4.305290 5.012586 4.657394 13 H 1.088479 6.003942 2.457678 4.305700 5.305220 14 H 4.042821 3.727845 5.933792 5.612067 4.022423 15 S 5.403559 3.226230 5.892193 4.457079 3.195561 16 O 5.183571 3.473733 6.171976 5.135393 3.645242 17 O 6.458145 3.304638 6.682219 4.819064 3.397411 18 H 4.881489 1.796861 4.769040 2.442697 1.080280 19 H 4.601271 2.091298 6.002143 4.924927 2.702976 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435719 4.763555 0.000000 15 S 3.961398 5.528369 6.331077 4.702260 0.000000 16 O 3.243805 4.795235 6.046193 3.729294 1.408175 17 O 4.845682 6.699520 7.442483 5.678893 1.408706 18 H 4.021904 5.614384 5.939764 5.102453 3.519807 19 H 1.080754 3.716770 5.560904 1.799627 3.686979 16 17 18 19 16 O 0.000000 17 O 2.616544 0.000000 18 H 4.300375 3.365480 0.000000 19 H 3.068682 4.324176 3.724662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192438 0.5740458 0.5219981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4498122943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128309272789E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026502 -0.000034208 -0.000035527 2 6 0.000004122 0.000007627 0.000030196 3 6 0.000101562 0.000013726 0.000122748 4 6 0.000143431 0.000009841 0.000091105 5 6 0.000128296 -0.000040708 0.000040672 6 6 0.000039193 -0.000049774 -0.000012974 7 1 0.000024516 0.000003984 0.000023170 8 1 -0.000012273 0.000000260 -0.000005641 9 1 -0.000003986 0.000004118 0.000001893 10 6 0.000180707 0.000057882 0.000220546 11 6 0.000190452 0.000033580 0.000108891 12 1 0.000014795 -0.000006748 0.000004872 13 1 0.000000691 -0.000006997 -0.000003249 14 1 0.000018414 0.000001403 0.000008276 15 16 -0.000554078 0.000084408 -0.000407778 16 8 -0.000477312 0.000083523 -0.000080405 17 8 0.000196203 -0.000173375 -0.000139673 18 1 0.000013179 0.000006028 0.000021574 19 1 0.000018590 0.000005430 0.000011305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554078 RMS 0.000134397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023661301 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.69176 # 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 2.727926 -1.191106 -0.537218 2 6 0 1.621095 -1.544201 0.144324 3 6 0 0.782698 -0.554663 0.843268 4 6 0 1.179483 0.873588 0.725211 5 6 0 2.412668 1.170102 -0.023807 6 6 0 3.139816 0.205160 -0.618813 7 1 0 -0.926865 -0.287469 2.107637 8 1 0 3.350879 -1.925815 -1.045469 9 1 0 1.304819 -2.584648 0.217493 10 6 0 -0.288394 -0.956089 1.548786 11 6 0 0.459160 1.874438 1.258738 12 1 0 2.705676 2.219189 -0.076852 13 1 0 4.049197 0.427034 -1.174324 14 1 0 0.732098 2.916205 1.169535 15 16 0 -2.260214 -0.118948 -0.857807 16 8 0 -1.952085 1.254927 -0.859080 17 8 0 -3.199298 -0.956801 -0.225216 18 1 0 -0.587714 -1.989794 1.642870 19 1 0 -0.461397 1.729138 1.805982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875937 2.469029 1.346806 7 H 4.601013 3.453415 2.143042 2.774140 4.221380 8 H 1.089122 2.133868 3.470294 3.960672 3.392452 9 H 2.129972 1.089915 2.187474 3.497553 3.922206 10 C 3.674893 2.442241 1.343926 2.486092 3.780142 11 C 4.215485 3.778770 2.485523 1.343584 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.875073 4.662251 3.486536 2.137723 2.701344 15 S 5.112127 4.254430 3.513235 3.914408 4.918642 16 O 5.290479 4.648607 3.694813 3.530172 4.444766 17 O 5.940053 4.870090 4.142423 4.840181 6.004868 18 H 4.047735 2.706110 2.139391 3.487698 4.665303 19 H 4.918353 4.220500 2.773146 2.143016 3.452666 6 7 8 9 10 6 C 0.000000 7 H 4.920783 0.000000 8 H 2.183492 5.561057 0.000000 9 H 3.442332 3.718883 2.493090 0.000000 10 C 4.218958 1.080283 4.573275 2.638726 0.000000 11 C 3.673908 2.704725 5.302201 4.656477 2.941912 12 H 2.130379 4.924498 4.305295 5.012573 4.657204 13 H 1.088483 6.003580 2.457672 4.305693 5.305003 14 H 4.042902 3.727696 5.933752 5.611931 4.022424 15 S 5.415025 3.255776 5.897826 4.466028 3.221889 16 O 5.204536 3.497352 6.186541 5.148666 3.668007 17 O 6.456736 3.324779 6.672078 4.809671 3.408877 18 H 4.881343 1.796925 4.769044 2.442792 1.080273 19 H 4.601182 2.091497 6.001908 4.924587 2.703058 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571994 2.494256 0.000000 14 H 1.080616 2.436045 4.763695 0.000000 15 S 3.980999 5.544082 6.340895 4.719767 0.000000 16 O 3.268494 4.820417 6.066314 3.752327 1.408005 17 O 4.858225 6.706537 7.440194 5.692221 1.408562 18 H 4.021914 5.614214 5.939578 5.102428 3.542698 19 H 1.080747 3.716929 5.560859 1.799618 3.707686 16 17 18 19 16 O 0.000000 17 O 2.617072 0.000000 18 H 4.318504 3.373009 0.000000 19 H 3.090239 4.340061 3.724649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108337 0.5712597 0.5200673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1568305885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128928009676E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025096 -0.000033372 -0.000031809 2 6 0.000005584 0.000005653 0.000031447 3 6 0.000095963 0.000009007 0.000120158 4 6 0.000132741 0.000006655 0.000083168 5 6 0.000118418 -0.000039720 0.000036373 6 6 0.000035626 -0.000047593 -0.000012482 7 1 0.000024333 0.000003143 0.000022300 8 1 -0.000011724 0.000000366 -0.000005019 9 1 -0.000003525 0.000003735 0.000002153 10 6 0.000179127 0.000051535 0.000214560 11 6 0.000171581 0.000030024 0.000093249 12 1 0.000013607 -0.000006417 0.000004333 13 1 0.000000486 -0.000006604 -0.000003048 14 1 0.000016378 0.000001311 0.000006607 15 16 -0.000529386 0.000087361 -0.000384793 16 8 -0.000455316 0.000079773 -0.000065345 17 8 0.000201020 -0.000155157 -0.000142829 18 1 0.000013449 0.000005356 0.000021252 19 1 0.000016735 0.000004943 0.000009726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529386 RMS 0.000128027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025725905 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.96097 # 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 2.726805 -1.192962 -0.539002 2 6 0 1.621515 -1.544305 0.145918 3 6 0 0.788158 -0.553734 0.849441 4 6 0 1.186333 0.873990 0.729556 5 6 0 2.418673 1.168389 -0.021741 6 6 0 3.141983 0.202400 -0.619709 7 1 0 -0.914469 -0.284147 2.122429 8 1 0 3.346086 -1.928406 -1.050628 9 1 0 1.302835 -2.584056 0.218627 10 6 0 -0.279348 -0.953815 1.561024 11 6 0 0.468009 1.876051 1.263443 12 1 0 2.714231 2.216784 -0.074016 13 1 0 4.050644 0.422710 -1.177025 14 1 0 0.742160 2.917400 1.173395 15 16 0 -2.269410 -0.116193 -0.866409 16 8 0 -1.969774 1.259392 -0.861623 17 8 0 -3.194213 -0.965956 -0.228987 18 1 0 -0.579775 -1.987075 1.656385 19 1 0 -0.451884 1.732148 1.812156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473017 0.000000 6 C 1.458055 2.439055 2.875871 2.469031 1.346802 7 H 4.600874 3.453376 2.142922 2.773941 4.221038 8 H 1.089104 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187471 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215425 3.778659 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.875059 4.662165 3.486522 2.137711 2.701497 15 S 5.121405 4.266568 3.533314 3.933157 4.933734 16 O 5.308105 4.666176 3.717708 3.555474 4.469021 17 O 5.933473 4.864800 4.146350 4.846998 6.008567 18 H 4.047693 2.706148 2.139362 3.487670 4.665164 19 H 4.918158 4.220246 2.773045 2.142945 3.452695 6 7 8 9 10 6 C 0.000000 7 H 4.920453 0.000000 8 H 2.183503 5.560954 0.000000 9 H 3.442327 3.718935 2.493143 0.000000 10 C 4.218760 1.080282 4.573218 2.638753 0.000000 11 C 3.673895 2.704729 5.302088 4.656300 2.941978 12 H 2.130375 4.924073 4.305301 5.012559 4.656992 13 H 1.088486 6.003199 2.457667 4.305688 5.304769 14 H 4.042969 3.727599 5.933679 5.611770 4.022442 15 S 5.426374 3.285913 5.903545 4.475330 3.248752 16 O 5.225497 3.521469 6.201302 5.162267 3.691211 17 O 6.454852 3.345333 6.661600 4.800213 3.420632 18 H 4.881178 1.796992 4.769041 2.442899 1.080267 19 H 4.601084 2.091818 6.001647 4.924225 2.703189 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436382 4.763824 0.000000 15 S 3.999846 5.559437 6.350589 4.736353 0.000000 16 O 3.292257 4.845289 6.086456 3.774238 1.407849 17 O 4.869930 6.712940 7.437414 5.704574 1.408427 18 H 4.021940 5.614018 5.939366 5.102418 3.566449 19 H 1.080739 3.717096 5.560808 1.799605 3.727530 16 17 18 19 16 O 0.000000 17 O 2.617566 0.000000 18 H 4.337281 3.381213 0.000000 19 H 3.110720 4.355043 3.724680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025134 0.5685288 0.5181638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8688284384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129515753524E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023766 -0.000032668 -0.000028268 2 6 0.000006753 0.000003858 0.000032416 3 6 0.000090340 0.000004911 0.000117316 4 6 0.000122739 0.000003922 0.000075806 5 6 0.000109398 -0.000038746 0.000032491 6 6 0.000032506 -0.000045696 -0.000011874 7 1 0.000024070 0.000002411 0.000021328 8 1 -0.000011191 0.000000435 -0.000004430 9 1 -0.000003121 0.000003384 0.000002371 10 6 0.000176902 0.000046099 0.000207731 11 6 0.000154425 0.000026824 0.000078984 12 1 0.000012528 -0.000006108 0.000003847 13 1 0.000000327 -0.000006260 -0.000002843 14 1 0.000014538 0.000001179 0.000005116 15 16 -0.000504678 0.000089718 -0.000360990 16 8 -0.000435498 0.000075640 -0.000052020 17 8 0.000205055 -0.000138217 -0.000146089 18 1 0.000013630 0.000004805 0.000020819 19 1 0.000015042 0.000004509 0.000008291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504678 RMS 0.000121959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027884705 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.23019 # 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 2.725711 -1.194867 -0.540686 2 6 0 1.622012 -1.544509 0.147644 3 6 0 0.793670 -0.552945 0.855701 4 6 0 1.192995 0.874289 0.733722 5 6 0 2.424508 1.166621 -0.019788 6 6 0 3.144077 0.199609 -0.620600 7 1 0 -0.901776 -0.281071 2.137568 8 1 0 3.341354 -1.931014 -1.055640 9 1 0 1.301003 -2.583577 0.219967 10 6 0 -0.270061 -0.951745 1.573530 11 6 0 0.476399 1.877557 1.267606 12 1 0 2.722535 2.214337 -0.071361 13 1 0 4.052021 0.418385 -1.179690 14 1 0 0.751572 2.918519 1.176479 15 16 0 -2.278539 -0.113237 -0.874982 16 8 0 -1.987562 1.264021 -0.863760 17 8 0 -3.188753 -0.975034 -0.233013 18 1 0 -0.571436 -1.984592 1.670321 19 1 0 -0.442887 1.735026 1.817678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873106 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.600731 3.453344 2.142810 2.773753 4.220683 8 H 1.089085 2.133873 3.470302 3.960680 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922210 10 C 3.674734 2.442225 1.343817 2.486003 3.779794 11 C 4.215343 3.778529 2.485491 1.343536 2.440889 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394071 3.962721 3.470307 2.134018 14 H 4.875020 4.662058 3.486506 2.137700 2.701650 15 S 5.130710 4.278855 3.553459 3.951541 4.948539 16 O 5.325922 4.683994 3.740743 3.580472 4.493120 17 O 5.926540 4.859286 4.150078 4.853276 6.011726 18 H 4.047641 2.706184 2.139330 3.487640 4.665007 19 H 4.917943 4.219973 2.772955 2.142880 3.452726 6 7 8 9 10 6 C 0.000000 7 H 4.920109 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442325 3.719001 2.493199 0.000000 10 C 4.218549 1.080281 4.573163 2.638798 0.000000 11 C 3.673872 2.704788 5.301948 4.656098 2.942065 12 H 2.130373 4.923622 4.305308 5.012545 4.656755 13 H 1.088489 6.002795 2.457664 4.305685 5.304515 14 H 4.043024 3.727550 5.933573 5.611582 4.022477 15 S 5.437586 3.316489 5.909326 4.484932 3.276017 16 O 5.246504 3.546014 6.216301 5.176209 3.714810 17 O 6.452499 3.366230 6.650782 4.790670 3.432623 18 H 4.880992 1.797061 4.769031 2.443019 1.080263 19 H 4.600979 2.092261 6.001356 4.923837 2.703371 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080567 2.436734 4.763944 0.000000 15 S 4.017913 5.574419 6.360146 4.752010 0.000000 16 O 3.315155 4.869908 6.106674 3.795101 1.407705 17 O 4.880827 6.718746 7.434153 5.715993 1.408300 18 H 4.021981 5.613796 5.939126 5.102423 3.590924 19 H 1.080731 3.717270 5.560751 1.799589 3.746480 16 17 18 19 16 O 0.000000 17 O 2.618028 0.000000 18 H 4.356658 3.390020 0.000000 19 H 3.130172 4.369158 3.724754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943041 0.5658558 0.5162876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5860217000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130074211515E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022481 -0.000032073 -0.000024845 2 6 0.000007619 0.000002249 0.000033093 3 6 0.000084654 0.000001474 0.000114064 4 6 0.000113341 0.000001650 0.000068931 5 6 0.000101147 -0.000037781 0.000028954 6 6 0.000029794 -0.000044052 -0.000011141 7 1 0.000023696 0.000001792 0.000020244 8 1 -0.000010664 0.000000467 -0.000003862 9 1 -0.000002769 0.000003067 0.000002552 10 6 0.000173740 0.000041539 0.000199863 11 6 0.000138915 0.000023958 0.000066036 12 1 0.000011546 -0.000005823 0.000003406 13 1 0.000000211 -0.000005962 -0.000002628 14 1 0.000012889 0.000001010 0.000003795 15 16 -0.000479529 0.000091418 -0.000336156 16 8 -0.000417605 0.000070980 -0.000040180 17 8 0.000208292 -0.000122405 -0.000149367 18 1 0.000013694 0.000004372 0.000020252 19 1 0.000013511 0.000004121 0.000006990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479529 RMS 0.000116080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030155054 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.49940 # 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 2.724645 -1.196827 -0.542259 2 6 0 1.622575 -1.544812 0.149496 3 6 0 0.799213 -0.552281 0.862020 4 6 0 1.199473 0.874496 0.737703 5 6 0 2.430186 1.164797 -0.017945 6 6 0 3.146107 0.196776 -0.621476 7 1 0 -0.888843 -0.278200 2.152962 8 1 0 3.336687 -1.933654 -1.060484 9 1 0 1.299304 -2.583206 0.221505 10 6 0 -0.260583 -0.949848 1.586233 11 6 0 0.484353 1.878971 1.271242 12 1 0 2.730609 2.211843 -0.068884 13 1 0 4.053346 0.414040 -1.182304 14 1 0 0.760375 2.919569 1.178820 15 16 0 -2.287568 -0.110091 -0.883476 16 8 0 -2.005499 1.268815 -0.865505 17 8 0 -3.182913 -0.984053 -0.237317 18 1 0 -0.562759 -1.982309 1.684598 19 1 0 -0.434383 1.737790 1.822562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 4.600585 3.453317 2.142705 2.773576 4.220311 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674651 2.442228 1.343768 2.485960 3.779596 11 C 4.215237 3.778379 2.485475 1.343514 2.440965 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470308 2.134015 14 H 4.874955 4.661930 3.486491 2.137690 2.701803 15 S 5.140010 4.291232 3.573584 3.969520 4.963032 16 O 5.343981 4.702089 3.763926 3.605220 4.517132 17 O 5.919248 4.853533 4.153588 4.859030 6.014362 18 H 4.047580 2.706220 2.139295 3.487608 4.664831 19 H 4.917704 4.219680 2.772874 2.142821 3.452759 6 7 8 9 10 6 C 0.000000 7 H 4.919749 0.000000 8 H 2.183525 5.560743 0.000000 9 H 3.442325 3.719082 2.493259 0.000000 10 C 4.218325 1.080280 4.573109 2.638861 0.000000 11 C 3.673839 2.704900 5.301779 4.655869 2.942171 12 H 2.130374 4.923144 4.305316 5.012530 4.656494 13 H 1.088492 6.002368 2.457663 4.305684 5.304241 14 H 4.043067 3.727546 5.933434 5.611367 4.022528 15 S 5.448637 3.347334 5.915147 4.494768 3.303533 16 O 5.267624 3.570899 6.231595 5.190509 3.738746 17 O 6.449684 3.387392 6.639618 4.781013 3.444782 18 H 4.880787 1.797133 4.769016 2.443153 1.080260 19 H 4.600865 2.092824 6.001036 4.923420 2.703601 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437102 4.764057 0.000000 15 S 4.035186 5.589011 6.369553 4.766746 0.000000 16 O 3.337266 4.894347 6.127039 3.815012 1.407574 17 O 4.890961 6.723977 7.430418 5.726537 1.408180 18 H 4.022039 5.613545 5.938859 5.102442 3.615961 19 H 1.080723 3.717455 5.560688 1.799571 3.764519 16 17 18 19 16 O 0.000000 17 O 2.618460 0.000000 18 H 4.376566 3.399335 0.000000 19 H 3.148658 4.382459 3.724870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862286 0.5632433 0.5144382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3086098003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130604526815E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021212 -0.000031569 -0.000021490 2 6 0.000008177 0.000000825 0.000033470 3 6 0.000078890 -0.000001297 0.000110285 4 6 0.000104485 -0.000000161 0.000062466 5 6 0.000093579 -0.000036806 0.000025700 6 6 0.000027455 -0.000042631 -0.000010278 7 1 0.000023180 0.000001284 0.000019051 8 1 -0.000010133 0.000000462 -0.000003309 9 1 -0.000002468 0.000002785 0.000002693 10 6 0.000169433 0.000037800 0.000190870 11 6 0.000124960 0.000021412 0.000054333 12 1 0.000010648 -0.000005561 0.000002999 13 1 0.000000133 -0.000005707 -0.000002403 14 1 0.000011423 0.000000813 0.000002640 15 16 -0.000453662 0.000092454 -0.000310224 16 8 -0.000401373 0.000065634 -0.000029565 17 8 0.000210733 -0.000107565 -0.000152585 18 1 0.000013619 0.000004047 0.000019541 19 1 0.000012133 0.000003781 0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453662 RMS 0.000110313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032566930 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.76862 # 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 2.723608 -1.198853 -0.543711 2 6 0 1.623189 -1.545208 0.151467 3 6 0 0.804767 -0.551727 0.868365 4 6 0 1.205775 0.874620 0.741494 5 6 0 2.435723 1.162912 -0.016212 6 6 0 3.148089 0.193886 -0.622326 7 1 0 -0.875735 -0.275487 2.168506 8 1 0 3.332091 -1.936348 -1.065130 9 1 0 1.297713 -2.582937 0.223236 10 6 0 -0.250967 -0.948090 1.599057 11 6 0 0.491903 1.880306 1.274368 12 1 0 2.738481 2.209297 -0.066585 13 1 0 4.054641 0.409650 -1.184847 14 1 0 0.768624 2.920563 1.180459 15 16 0 -2.296463 -0.106764 -0.891842 16 8 0 -2.023647 1.273771 -0.866862 17 8 0 -3.176686 -0.993034 -0.241927 18 1 0 -0.553819 -1.980188 1.699127 19 1 0 -0.426344 1.740464 1.826829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473092 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.600435 3.453297 2.142606 2.773408 4.219921 8 H 1.089049 2.133880 3.470295 3.960637 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674566 2.442239 1.343722 2.485917 3.779382 11 C 4.215109 3.778209 2.485459 1.343493 2.441042 12 H 3.441418 3.922720 3.498090 2.187131 1.090469 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.874865 4.661783 3.486475 2.137680 2.701958 15 S 5.149269 4.303637 3.593598 3.987051 4.977187 16 O 5.362344 4.720493 3.787266 3.629780 4.541132 17 O 5.911590 4.847520 4.156857 4.864279 6.016492 18 H 4.047510 2.706256 2.139257 3.487573 4.664636 19 H 4.917443 4.219368 2.772801 2.142767 3.452795 6 7 8 9 10 6 C 0.000000 7 H 4.919372 0.000000 8 H 2.183536 5.560635 0.000000 9 H 3.442327 3.719177 2.493322 0.000000 10 C 4.218085 1.080278 4.573057 2.638943 0.000000 11 C 3.673797 2.705062 5.301582 4.655615 2.942296 12 H 2.130377 4.922635 4.305326 5.012516 4.656206 13 H 1.088494 6.001916 2.457665 4.305685 5.303946 14 H 4.043099 3.727585 5.933263 5.611125 4.022595 15 S 5.459504 3.378264 5.920982 4.504768 3.331136 16 O 5.288933 3.596021 6.247248 5.205185 3.762954 17 O 6.446415 3.408729 6.628097 4.771207 3.457032 18 H 4.880560 1.797207 4.768997 2.443304 1.080259 19 H 4.600743 2.093503 6.000684 4.922975 2.703879 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080522 2.437489 4.764165 0.000000 15 S 4.051654 5.603200 6.378798 4.780576 0.000000 16 O 3.358682 4.918690 6.147634 3.834088 1.407456 17 O 4.900385 6.728660 7.426217 5.736279 1.408068 18 H 4.022110 5.613267 5.938563 5.102473 3.641380 19 H 1.080715 3.717652 5.560619 1.799549 3.781636 16 17 18 19 16 O 0.000000 17 O 2.618864 0.000000 18 H 4.396925 3.409045 0.000000 19 H 3.166252 4.395013 3.725025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783114 0.5606939 0.5126145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0367927470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131107422445E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019935 -0.000031121 -0.000018194 2 6 0.000008424 -0.000000416 0.000033559 3 6 0.000073062 -0.000003415 0.000105907 4 6 0.000096126 -0.000001534 0.000056336 5 6 0.000086613 -0.000035815 0.000022686 6 6 0.000025458 -0.000041412 -0.000009286 7 1 0.000022512 0.000000884 0.000017759 8 1 -0.000009590 0.000000420 -0.000002769 9 1 -0.000002213 0.000002539 0.000002799 10 6 0.000163864 0.000034814 0.000180770 11 6 0.000112451 0.000019182 0.000043789 12 1 0.000009827 -0.000005321 0.000002621 13 1 0.000000090 -0.000005490 -0.000002166 14 1 0.000010129 0.000000599 0.000001635 15 16 -0.000426971 0.000092887 -0.000283276 16 8 -0.000386540 0.000059430 -0.000019922 17 8 0.000212398 -0.000093536 -0.000155682 18 1 0.000013394 0.000003822 0.000018689 19 1 0.000010902 0.000003483 0.000004742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426971 RMS 0.000104615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035163942 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.03784 # 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 2.722603 -1.200958 -0.545028 2 6 0 1.623839 -1.545695 0.153551 3 6 0 0.810307 -0.551263 0.874704 4 6 0 1.211911 0.874673 0.745086 5 6 0 2.441138 1.160963 -0.014589 6 6 0 3.150039 0.190926 -0.623139 7 1 0 -0.862527 -0.272881 2.184092 8 1 0 3.327573 -1.939117 -1.069548 9 1 0 1.296204 -2.582762 0.225153 10 6 0 -0.241278 -0.946430 1.611920 11 6 0 0.499082 1.881580 1.277002 12 1 0 2.746177 2.206692 -0.064467 13 1 0 4.055929 0.405188 -1.187301 14 1 0 0.776379 2.921511 1.181435 15 16 0 -2.305185 -0.103270 -0.900034 16 8 0 -2.042071 1.278889 -0.867828 17 8 0 -3.170063 -1.002005 -0.246869 18 1 0 -0.544700 -1.978184 1.713812 19 1 0 -0.418734 1.743075 1.830497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832356 2.526295 1.473114 0.000000 6 C 1.458130 2.438931 2.875539 2.468985 1.346790 7 H 4.600279 3.453283 2.142513 2.773249 4.219514 8 H 1.089031 2.133884 3.470285 3.960597 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922222 10 C 3.674479 2.442257 1.343680 2.485875 3.779152 11 C 4.214958 3.778019 2.485443 1.343473 2.441121 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134011 14 H 4.874752 4.661616 3.486458 2.137670 2.702115 15 S 5.158449 4.316000 3.613403 4.004092 4.990979 16 O 5.381075 4.739239 3.810765 3.654215 4.565204 17 O 5.903557 4.841222 4.159860 4.869043 6.018135 18 H 4.047432 2.706293 2.139217 3.487535 4.664422 19 H 4.917158 4.219035 2.772736 2.142718 3.452834 6 7 8 9 10 6 C 0.000000 7 H 4.918978 0.000000 8 H 2.183548 5.560525 0.000000 9 H 3.442332 3.719288 2.493389 0.000000 10 C 4.217831 1.080277 4.573007 2.639044 0.000000 11 C 3.673746 2.705271 5.301356 4.655334 2.942438 12 H 2.130383 4.922097 4.305339 5.012502 4.655893 13 H 1.088497 6.001439 2.457668 4.305689 5.303631 14 H 4.043122 3.727663 5.933061 5.610856 4.022675 15 S 5.470163 3.409085 5.926806 4.514856 3.358653 16 O 5.310512 3.621261 6.263332 5.220253 3.787355 17 O 6.442697 3.430148 6.616211 4.761211 3.469289 18 H 4.880315 1.797285 4.768974 2.443470 1.080260 19 H 4.600612 2.094293 6.000301 4.922500 2.704202 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080501 2.437897 4.764267 0.000000 15 S 4.067312 5.616970 6.387865 4.793521 0.000000 16 O 3.379496 4.943028 6.168551 3.852447 1.407348 17 O 4.909161 6.732822 7.421561 5.745296 1.407964 18 H 4.022196 5.612961 5.938241 5.102517 3.666988 19 H 1.080707 3.717861 5.560545 1.799524 3.797827 16 17 18 19 16 O 0.000000 17 O 2.619242 0.000000 18 H 4.417637 3.419024 0.000000 19 H 3.183026 4.406895 3.725218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705779 0.5582104 0.5108156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7707986116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131583369899E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018635 -0.000030715 -0.000014947 2 6 0.000008376 -0.000001483 0.000033356 3 6 0.000067197 -0.000004899 0.000100921 4 6 0.000088227 -0.000002493 0.000050504 5 6 0.000080193 -0.000034801 0.000019879 6 6 0.000023768 -0.000040364 -0.000008182 7 1 0.000021683 0.000000589 0.000016391 8 1 -0.000009032 0.000000344 -0.000002241 9 1 -0.000002001 0.000002327 0.000002870 10 6 0.000157025 0.000032500 0.000169684 11 6 0.000101269 0.000017260 0.000034315 12 1 0.000009073 -0.000005102 0.000002268 13 1 0.000000077 -0.000005308 -0.000001917 14 1 0.000008998 0.000000379 0.000000774 15 16 -0.000399518 0.000092859 -0.000255527 16 8 -0.000372857 0.000052158 -0.000011019 17 8 0.000213335 -0.000080158 -0.000158608 18 1 0.000013016 0.000003678 0.000017705 19 1 0.000009808 0.000003229 0.000003776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399518 RMS 0.000098984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038008875 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.30705 # 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 2.721632 -1.203152 -0.546193 2 6 0 1.624507 -1.546266 0.155741 3 6 0 0.815806 -0.550867 0.881000 4 6 0 1.217889 0.874668 0.748471 5 6 0 2.446448 1.158945 -0.013076 6 6 0 3.151971 0.187879 -0.623902 7 1 0 -0.849296 -0.270329 2.199606 8 1 0 3.323140 -1.941984 -1.073703 9 1 0 1.294746 -2.582672 0.227249 10 6 0 -0.231581 -0.944827 1.624737 11 6 0 0.505928 1.882810 1.279158 12 1 0 2.753727 2.204022 -0.062531 13 1 0 4.057236 0.400626 -1.189645 14 1 0 0.783703 2.922426 1.181787 15 16 0 -2.313694 -0.099619 -0.908004 16 8 0 -2.060838 1.284163 -0.868388 17 8 0 -3.163033 -1.010991 -0.252174 18 1 0 -0.535492 -1.976248 1.728556 19 1 0 -0.411518 1.745652 1.833585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 4.600120 3.453274 2.142426 2.773097 4.219090 8 H 1.089014 2.133888 3.470273 3.960547 3.392532 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442282 1.343640 2.485833 3.778906 11 C 4.214785 3.777810 2.485426 1.343454 2.441202 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470288 2.134010 14 H 4.874616 4.661431 3.486441 2.137661 2.702275 15 S 5.167514 4.328252 3.632895 4.020600 5.004381 16 O 5.400238 4.758355 3.834420 3.678583 4.589431 17 O 5.895138 4.834610 4.162566 4.873343 6.019308 18 H 4.047347 2.706331 2.139174 3.487496 4.664191 19 H 4.916851 4.218683 2.772679 2.142674 3.452877 6 7 8 9 10 6 C 0.000000 7 H 4.918567 0.000000 8 H 2.183561 5.560414 0.000000 9 H 3.442340 3.719414 2.493460 0.000000 10 C 4.217562 1.080275 4.572957 2.639163 0.000000 11 C 3.673687 2.705525 5.301103 4.655027 2.942597 12 H 2.130391 4.921530 4.305353 5.012489 4.655555 13 H 1.088499 6.000938 2.457674 4.305695 5.303295 14 H 4.043137 3.727778 5.932830 5.610563 4.022767 15 S 5.480590 3.439599 5.932593 4.524952 3.385904 16 O 5.332448 3.646487 6.279921 5.235722 3.811858 17 O 6.438537 3.451548 6.603946 4.750981 3.481463 18 H 4.880050 1.797365 4.768948 2.443653 1.080263 19 H 4.600474 2.095185 5.999888 4.921996 2.704566 11 12 13 14 15 11 C 0.000000 12 H 2.637405 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080482 2.438325 4.764366 0.000000 15 S 4.082153 5.630306 6.396743 4.805606 0.000000 16 O 3.399797 4.967453 6.189885 3.870211 1.407252 17 O 4.917351 6.736492 7.416455 5.753671 1.407867 18 H 4.022293 5.612630 5.937893 5.102572 3.692585 19 H 1.080699 3.718083 5.560466 1.799497 3.813084 16 17 18 19 16 O 0.000000 17 O 2.619597 0.000000 18 H 4.438590 3.429138 0.000000 19 H 3.199045 4.418179 3.725445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630554 0.5557964 0.5090406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5109127975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132032755426E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017311 -0.000030327 -0.000011776 2 6 0.000008051 -0.000002383 0.000032879 3 6 0.000061342 -0.000005790 0.000095370 4 6 0.000080770 -0.000003068 0.000044924 5 6 0.000074271 -0.000033761 0.000017259 6 6 0.000022355 -0.000039461 -0.000006977 7 1 0.000020703 0.000000392 0.000014969 8 1 -0.000008457 0.000000236 -0.000001729 9 1 -0.000001830 0.000002148 0.000002904 10 6 0.000148986 0.000030766 0.000157810 11 6 0.000091302 0.000015641 0.000025825 12 1 0.000008376 -0.000004904 0.000001936 13 1 0.000000092 -0.000005157 -0.000001658 14 1 0.000008016 0.000000164 0.000000042 15 16 -0.000371535 0.000092545 -0.000227295 16 8 -0.000360074 0.000043637 -0.000002661 17 8 0.000213611 -0.000067297 -0.000161337 18 1 0.000012496 0.000003603 0.000016616 19 1 0.000008837 0.000003016 0.000002901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371535 RMS 0.000093452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041173641 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.57627 # 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 2.720697 -1.205450 -0.547193 2 6 0 1.625174 -1.546917 0.158028 3 6 0 0.821236 -0.550520 0.887216 4 6 0 1.223716 0.874618 0.751638 5 6 0 2.451673 1.156853 -0.011676 6 6 0 3.153905 0.184728 -0.624603 7 1 0 -0.836128 -0.267774 2.214936 8 1 0 3.318801 -1.944975 -1.077558 9 1 0 1.293308 -2.582659 0.229517 10 6 0 -0.221947 -0.943238 1.637423 11 6 0 0.512476 1.884018 1.280847 12 1 0 2.761161 2.201278 -0.060784 13 1 0 4.058588 0.395934 -1.191855 14 1 0 0.790659 2.923324 1.181548 15 16 0 -2.321949 -0.095824 -0.915706 16 8 0 -2.080010 1.289585 -0.868514 17 8 0 -3.155585 -1.020020 -0.257872 18 1 0 -0.526290 -1.974331 1.743257 19 1 0 -0.404663 1.748229 1.836105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468930 1.346787 7 H 4.599956 3.453271 2.142344 2.772951 4.218649 8 H 1.088997 2.133893 3.470256 3.960486 3.392544 9 H 2.130123 1.089958 2.187467 3.497173 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778645 11 C 4.214593 3.777584 2.485408 1.343434 2.441286 12 H 3.441515 3.922667 3.497771 2.187188 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874461 4.661229 3.486424 2.137652 2.702438 15 S 5.176422 4.340317 3.651971 4.036525 5.017364 16 O 5.419892 4.777857 3.858212 3.702931 4.613885 17 O 5.886322 4.827655 4.164945 4.877197 6.020028 18 H 4.047254 2.706369 2.139129 3.487455 4.663944 19 H 4.916523 4.218313 2.772627 2.142635 3.452923 6 7 8 9 10 6 C 0.000000 7 H 4.918140 0.000000 8 H 2.183574 5.560302 0.000000 9 H 3.442350 3.719553 2.493534 0.000000 10 C 4.217279 1.080274 4.572910 2.639299 0.000000 11 C 3.673619 2.705820 5.300824 4.654697 2.942771 12 H 2.130402 4.920936 4.305370 5.012477 4.655193 13 H 1.088501 6.000415 2.457683 4.305705 5.302941 14 H 4.043144 3.727926 5.932571 5.610246 4.022871 15 S 5.490758 3.469604 5.938318 4.534971 3.412710 16 O 5.354817 3.671549 6.297082 5.251592 3.836354 17 O 6.433939 3.472828 6.591291 4.740468 3.493461 18 H 4.879768 1.797448 4.768920 2.443851 1.080268 19 H 4.600328 2.096174 5.999448 4.921465 2.704969 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080464 2.438774 4.764462 0.000000 15 S 4.096167 5.643189 6.405415 4.816851 0.000000 16 O 3.419661 4.992048 6.211727 3.887492 1.407167 17 O 4.925014 6.739695 7.410908 5.761487 1.407776 18 H 4.022402 5.612274 5.937521 5.102636 3.717965 19 H 1.080691 3.718317 5.560382 1.799468 3.827399 16 17 18 19 16 O 0.000000 17 O 2.619928 0.000000 18 H 4.459657 3.439247 0.000000 19 H 3.214359 4.428941 3.725704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557726 0.5534560 0.5072894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2575047500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132456024456E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015977 -0.000029938 -0.000008705 2 6 0.000007471 -0.000003124 0.000032144 3 6 0.000055565 -0.000006138 0.000089311 4 6 0.000073748 -0.000003299 0.000039594 5 6 0.000068807 -0.000032692 0.000014823 6 6 0.000021193 -0.000038677 -0.000005692 7 1 0.000019589 0.000000283 0.000013529 8 1 -0.000007868 0.000000099 -0.000001243 9 1 -0.000001696 0.000002001 0.000002909 10 6 0.000139895 0.000029529 0.000145402 11 6 0.000082437 0.000014312 0.000018224 12 1 0.000007736 -0.000004725 0.000001625 13 1 0.000000129 -0.000005035 -0.000001392 14 1 0.000007167 -0.000000037 -0.000000578 15 16 -0.000343330 0.000092207 -0.000199022 16 8 -0.000347956 0.000033685 0.000005318 17 8 0.000213261 -0.000054875 -0.000163807 18 1 0.000011849 0.000003580 0.000015448 19 1 0.000007982 0.000002843 0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347956 RMS 0.000088078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044728116 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.84548 # 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 2.719800 -1.207863 -0.548011 2 6 0 1.625819 -1.547640 0.160403 3 6 0 0.826565 -0.550196 0.893314 4 6 0 1.229399 0.874537 0.754572 5 6 0 2.456830 1.154683 -0.010392 6 6 0 3.155856 0.181456 -0.625227 7 1 0 -0.823109 -0.265160 2.229968 8 1 0 3.314566 -1.948115 -1.081077 9 1 0 1.291856 -2.582712 0.231946 10 6 0 -0.212452 -0.941618 1.649892 11 6 0 0.518757 1.885226 1.282077 12 1 0 2.768507 2.198453 -0.059230 13 1 0 4.060015 0.391080 -1.193906 14 1 0 0.797310 2.924219 1.180747 15 16 0 -2.329910 -0.091896 -0.923101 16 8 0 -2.099635 1.295139 -0.868165 17 8 0 -3.147707 -1.029117 -0.263994 18 1 0 -0.517195 -1.972384 1.757817 19 1 0 -0.398138 1.750840 1.838061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526077 1.473172 0.000000 6 C 1.458189 2.438853 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142267 2.772813 4.218194 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130156 1.089965 2.187470 3.497086 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778371 11 C 4.214381 3.777341 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497650 2.187208 1.090405 13 H 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.874287 4.661014 3.486407 2.137644 2.702605 15 S 5.185137 4.352121 3.670523 4.051822 5.029898 16 O 5.440080 4.797744 3.882102 3.727284 4.638628 17 O 5.877096 4.820325 4.166961 4.880619 6.020310 18 H 4.047156 2.706408 2.139082 3.487413 4.663683 19 H 4.916177 4.217927 2.772582 2.142600 3.452973 6 7 8 9 10 6 C 0.000000 7 H 4.917699 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719706 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639450 0.000000 11 C 3.673544 2.706153 5.300523 4.654345 2.942958 12 H 2.130415 4.920317 4.305389 5.012467 4.654811 13 H 1.088504 5.999871 2.457694 4.305717 5.302569 14 H 4.043146 3.728103 5.932289 5.609909 4.022985 15 S 5.500643 3.498902 5.943956 4.544830 3.438888 16 O 5.377684 3.696279 6.314871 5.267844 3.860719 17 O 6.428910 3.493885 6.578233 4.729623 3.505187 18 H 4.879470 1.797533 4.768889 2.444063 1.080275 19 H 4.600177 2.097247 5.998983 4.920910 2.705406 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080447 2.439241 4.764557 0.000000 15 S 4.109346 5.655601 6.413870 4.827279 0.000000 16 O 3.439145 5.016887 6.234156 3.904385 1.407093 17 O 4.932209 6.742457 7.404927 5.768821 1.407693 18 H 4.022522 5.611896 5.937127 5.102710 3.742925 19 H 1.080683 3.718563 5.560296 1.799437 3.840759 16 17 18 19 16 O 0.000000 17 O 2.620237 0.000000 18 H 4.480692 3.449212 0.000000 19 H 3.228995 4.439248 3.725991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487599 0.5511941 0.5055623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0110555424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ga714\3rd Year Labs\CompLabs\Xylylene\IRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853788405E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014649 -0.000029526 -0.000005781 2 6 0.000006657 -0.000003710 0.000031184 3 6 0.000049930 -0.000006015 0.000082886 4 6 0.000067153 -0.000003229 0.000034510 5 6 0.000063782 -0.000031601 0.000012578 6 6 0.000020242 -0.000037996 -0.000004357 7 1 0.000018360 0.000000247 0.000012093 8 1 -0.000007270 -0.000000060 -0.000000788 9 1 -0.000001594 0.000001890 0.000002880 10 6 0.000129979 0.000028712 0.000132748 11 6 0.000074567 0.000013263 0.000011417 12 1 0.000007151 -0.000004564 0.000001342 13 1 0.000000185 -0.000004936 -0.000001118 14 1 0.000006442 -0.000000215 -0.000001099 15 16 -0.000315375 0.000092025 -0.000171114 16 8 -0.000336286 0.000022163 0.000013039 17 8 0.000212406 -0.000042754 -0.000166040 18 1 0.000011090 0.000003601 0.000014228 19 1 0.000007229 0.000002705 0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336286 RMS 0.000082943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048792659 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 12.11469 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11469 2 -0.00952 -11.84548 3 -0.00948 -11.57627 4 -0.00943 -11.30705 5 -0.00938 -11.03784 6 -0.00933 -10.76862 7 -0.00928 -10.49940 8 -0.00922 -10.23019 9 -0.00917 -9.96097 10 -0.00910 -9.69176 11 -0.00904 -9.42255 12 -0.00897 -9.15334 13 -0.00890 -8.88413 14 -0.00882 -8.61491 15 -0.00874 -8.34569 16 -0.00865 -8.07647 17 -0.00856 -7.80724 18 -0.00846 -7.53801 19 -0.00835 -7.26877 20 -0.00823 -6.99954 21 -0.00811 -6.73030 22 -0.00798 -6.46107 23 -0.00784 -6.19183 24 -0.00768 -5.92260 25 -0.00752 -5.65336 26 -0.00734 -5.38413 27 -0.00716 -5.11490 28 -0.00695 -4.84566 29 -0.00673 -4.57643 30 -0.00649 -4.30721 31 -0.00623 -4.03798 32 -0.00595 -3.76875 33 -0.00564 -3.49953 34 -0.00531 -3.23031 35 -0.00494 -2.96109 36 -0.00454 -2.69188 37 -0.00411 -2.42267 38 -0.00365 -2.15346 39 -0.00315 -1.88426 40 -0.00262 -1.61506 41 -0.00207 -1.34586 42 -0.00151 -1.07666 43 -0.00098 -0.80747 44 -0.00050 -0.53830 45 -0.00015 -0.26916 46 0.00000 0.00000 47 -0.00020 0.26916 48 -0.00092 0.53825 49 -0.00238 0.80741 50 -0.00479 1.07659 51 -0.00829 1.34578 52 -0.01286 1.61499 53 -0.01834 1.88421 54 -0.02446 2.15342 55 -0.03090 2.42263 56 -0.03734 2.69184 57 -0.04346 2.96101 58 -0.04898 3.23010 59 -0.05366 3.49898 60 -0.05741 3.76742 61 -0.06030 4.03545 62 -0.06253 4.30358 63 -0.06426 4.57177 64 -0.06563 4.83998 65 -0.06674 5.10850 66 -0.06767 5.37728 67 -0.06845 5.64616 68 -0.06911 5.91504 69 -0.06967 6.18386 70 -0.07014 6.45264 71 -0.07056 6.72143 72 -0.07092 6.99031 73 -0.07125 7.25928 74 -0.07155 7.52833 75 -0.07183 7.79743 76 -0.07209 8.06656 77 -0.07234 8.33572 78 -0.07257 8.60488 79 -0.07278 8.87405 80 -0.07298 9.14323 81 -0.07318 9.41243 82 -0.07336 9.68163 83 -0.07353 9.95084 84 -0.07370 10.22005 85 -0.07385 10.48927 86 -0.07400 10.75850 87 -0.07413 11.02773 88 -0.07426 11.29696 89 -0.07438 11.56620 90 -0.07450 11.83543 91 -0.07460 12.10467 92 -0.07470 12.37390 93 -0.07479 12.64314 94 -0.07487 12.91237 95 -0.07494 13.18161 96 -0.07500 13.45084 97 -0.07506 13.72008 98 -0.07510 13.98931 99 -0.07514 14.25855 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719800 -1.207863 -0.548011 2 6 0 1.625819 -1.547640 0.160403 3 6 0 0.826565 -0.550196 0.893314 4 6 0 1.229399 0.874537 0.754572 5 6 0 2.456830 1.154683 -0.010392 6 6 0 3.155856 0.181456 -0.625227 7 1 0 -0.823109 -0.265160 2.229968 8 1 0 3.314566 -1.948115 -1.081077 9 1 0 1.291856 -2.582712 0.231946 10 6 0 -0.212452 -0.941618 1.649892 11 6 0 0.518757 1.885226 1.282077 12 1 0 2.768507 2.198453 -0.059230 13 1 0 4.060015 0.391080 -1.193906 14 1 0 0.797310 2.924219 1.180747 15 16 0 -2.329910 -0.091896 -0.923101 16 8 0 -2.099635 1.295139 -0.868165 17 8 0 -3.147707 -1.029117 -0.263994 18 1 0 -0.517195 -1.972384 1.757817 19 1 0 -0.398138 1.750840 1.838061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526077 1.473172 0.000000 6 C 1.458189 2.438853 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142267 2.772813 4.218194 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130156 1.089965 2.187470 3.497086 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778371 11 C 4.214381 3.777341 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497650 2.187208 1.090405 13 H 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.874287 4.661014 3.486407 2.137644 2.702605 15 S 5.185137 4.352121 3.670523 4.051822 5.029898 16 O 5.440080 4.797744 3.882102 3.727284 4.638628 17 O 5.877096 4.820325 4.166961 4.880619 6.020310 18 H 4.047156 2.706408 2.139082 3.487413 4.663683 19 H 4.916177 4.217927 2.772582 2.142600 3.452973 6 7 8 9 10 6 C 0.000000 7 H 4.917699 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719706 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639450 0.000000 11 C 3.673544 2.706153 5.300523 4.654345 2.942958 12 H 2.130415 4.920317 4.305389 5.012467 4.654811 13 H 1.088504 5.999871 2.457694 4.305717 5.302569 14 H 4.043146 3.728103 5.932289 5.609909 4.022985 15 S 5.500643 3.498902 5.943956 4.544830 3.438888 16 O 5.377684 3.696279 6.314871 5.267844 3.860719 17 O 6.428910 3.493885 6.578233 4.729623 3.505187 18 H 4.879470 1.797533 4.768889 2.444063 1.080275 19 H 4.600177 2.097247 5.998983 4.920910 2.705406 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080447 2.439241 4.764557 0.000000 15 S 4.109346 5.655601 6.413870 4.827279 0.000000 16 O 3.439145 5.016887 6.234156 3.904385 1.407093 17 O 4.932209 6.742457 7.404927 5.768821 1.407693 18 H 4.022522 5.611896 5.937127 5.102710 3.742925 19 H 1.080683 3.718563 5.560296 1.799437 3.840759 16 17 18 19 16 O 0.000000 17 O 2.620237 0.000000 18 H 4.480692 3.449212 0.000000 19 H 3.228995 4.439248 3.725991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487599 0.5511941 0.5055623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123510 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188139 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930878 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968043 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149568 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155895 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838012 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847519 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389951 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849363 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 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 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842797 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854290 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570559 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576604 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837125 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840997 Mulliken charges: 1 1 C -0.123510 2 C -0.188139 3 C 0.069122 4 C 0.031957 5 C -0.149568 6 C -0.155895 7 H 0.161988 8 H 0.145165 9 H 0.152481 10 C -0.389951 11 C -0.330057 12 H 0.150637 13 H 0.148142 14 H 0.157203 15 S 1.145710 16 O -0.570559 17 O -0.576604 18 H 0.162875 19 H 0.159003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021656 2 C -0.035658 3 C 0.069122 4 C 0.031957 5 C 0.001069 6 C -0.007753 10 C -0.065088 11 C -0.013851 15 S 1.145710 16 O -0.570559 17 O -0.576604 APT charges: 1 1 C -0.123510 2 C -0.188139 3 C 0.069122 4 C 0.031957 5 C -0.149568 6 C -0.155895 7 H 0.161988 8 H 0.145165 9 H 0.152481 10 C -0.389951 11 C -0.330057 12 H 0.150637 13 H 0.148142 14 H 0.157203 15 S 1.145710 16 O -0.570559 17 O -0.576604 18 H 0.162875 19 H 0.159003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021656 2 C -0.035658 3 C 0.069122 4 C 0.031957 5 C 0.001069 6 C -0.007753 10 C -0.065088 11 C -0.013851 15 S 1.145710 16 O -0.570559 17 O -0.576604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1788 Y= 0.1586 Z= -1.4935 Tot= 1.9093 N-N= 3.220110555424D+02 E-N=-5.727580618737D+02 KE=-3.406298316848D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.262 13.843 114.517 -39.662 -1.434 43.581 This type of calculation cannot be archived. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 9 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 21 17:12:36 2016.