Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13268. 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 11-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene- SO2 tutorial\xylene-so2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5746 0.72581 0. C -1.45476 1.65156 0.44953 C -2.69977 1.26962 1.10672 C -3.0005 -0.15228 1.23927 C -2.01952 -1.10112 0.71756 C -0.8664 -0.68538 0.1418 H -3.51862 3.25932 1.15754 H 0.36238 1.00721 -0.47531 H -1.25737 2.71908 0.3449 C -3.62805 2.21983 1.444 C -4.21673 -0.59025 1.69855 H -2.24809 -2.16028 0.82903 H -0.1273 -1.39472 -0.23106 H -4.83233 -0.01471 2.38207 S -5.56907 0.28559 -0.01087 O -5.04443 1.64066 0.03895 O -6.84011 -0.19708 0.42539 H -4.45241 2.04681 2.12618 H -4.47475 -1.64146 1.71837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574597 0.725806 0.000000 2 6 0 -1.454758 1.651562 0.449533 3 6 0 -2.699769 1.269618 1.106722 4 6 0 -3.000502 -0.152277 1.239265 5 6 0 -2.019516 -1.101123 0.717555 6 6 0 -0.866399 -0.685381 0.141799 7 1 0 -3.518617 3.259323 1.157535 8 1 0 0.362376 1.007207 -0.475311 9 1 0 -1.257369 2.719075 0.344902 10 6 0 -3.628053 2.219834 1.444003 11 6 0 -4.216734 -0.590250 1.698552 12 1 0 -2.248088 -2.160276 0.829027 13 1 0 -0.127297 -1.394716 -0.231059 14 1 0 -4.832328 -0.014713 2.382065 15 16 0 -5.569071 0.285590 -0.010872 16 8 0 -5.044428 1.640659 0.038950 17 8 0 -6.840106 -0.197078 0.425389 18 1 0 -4.452414 2.046814 2.126181 19 1 0 -4.474752 -1.641461 1.718373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503365 1.459381 0.000000 5 C 2.437282 2.822776 2.496920 1.461104 0.000000 6 C 1.448000 2.429438 2.848569 2.458257 1.354258 7 H 4.052882 2.710291 2.152213 3.451686 4.631887 8 H 1.087670 2.138342 3.456649 3.948813 3.397263 9 H 2.135007 1.090639 2.182158 3.476070 3.913266 10 C 3.693353 2.456647 1.370540 2.462245 3.760834 11 C 4.228740 3.770183 2.471954 1.371855 2.459901 12 H 3.437634 3.911968 3.470634 2.183227 1.089255 13 H 2.179468 3.391927 3.937759 3.458441 2.136951 14 H 4.934661 4.233100 2.797108 2.163447 3.444240 15 S 5.013849 4.359521 3.232680 2.890003 3.879809 16 O 4.562660 3.613091 2.602928 2.972038 4.138595 17 O 6.347383 5.693859 4.444975 3.925170 4.913323 18 H 4.615536 3.457357 2.171427 2.780408 4.220513 19 H 4.875240 4.644816 3.463966 2.149564 2.705880 6 7 8 9 10 6 C 0.000000 7 H 4.860727 0.000000 8 H 2.180726 4.774968 0.000000 9 H 3.432846 2.462820 2.495359 0.000000 10 C 4.214587 1.083779 4.591052 2.660340 0.000000 11 C 3.695575 3.949592 5.314678 4.641319 2.882345 12 H 2.134634 5.576219 4.306828 5.002396 4.633342 13 H 1.090161 5.923624 2.463468 4.304889 5.303404 14 H 4.604040 3.734250 6.016134 4.940037 2.706185 15 S 4.804292 3.796396 5.993204 4.963789 3.102501 16 O 4.782987 2.489860 5.468021 3.949481 2.077435 17 O 6.000337 4.849230 7.357806 6.298998 4.146845 18 H 4.925664 1.811196 5.570525 3.719301 1.083916 19 H 4.052146 5.024581 5.935107 5.590371 3.962547 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592827 2.491509 0.000000 14 H 1.085075 3.700495 5.556091 0.000000 15 S 2.349051 4.209111 5.699545 2.521729 0.000000 16 O 2.901088 4.784438 5.784858 2.876705 1.453941 17 O 2.942382 5.010359 6.850333 2.809450 1.427873 18 H 2.681887 4.923542 6.008939 2.111801 2.985938 19 H 1.082594 2.453189 4.770905 1.792946 2.810934 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.207255 3.691723 0.000000 19 H 3.730590 3.058259 3.710819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113474 0.6908582 0.5919454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3162388998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778240126E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-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=5.54D-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=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 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 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795483 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055098 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856678 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089137 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 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 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821417 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801849 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638807 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 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 0.823308 Mulliken charges: 1 1 C -0.221145 2 C -0.069772 3 C -0.142562 4 C 0.204517 5 C -0.259800 6 C -0.055098 7 H 0.147765 8 H 0.154487 9 H 0.143322 10 C -0.089137 11 C -0.543465 12 H 0.160587 13 H 0.141272 14 H 0.178583 15 S 1.198151 16 O -0.638807 17 O -0.633184 18 H 0.147593 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066659 2 C 0.073550 3 C -0.142562 4 C 0.204517 5 C -0.099212 6 C 0.086175 10 C 0.206222 11 C -0.188190 15 S 1.198151 16 O -0.638807 17 O -0.633184 APT charges: 1 1 C -0.221145 2 C -0.069772 3 C -0.142562 4 C 0.204517 5 C -0.259800 6 C -0.055098 7 H 0.147765 8 H 0.154487 9 H 0.143322 10 C -0.089137 11 C -0.543465 12 H 0.160587 13 H 0.141272 14 H 0.178583 15 S 1.198151 16 O -0.638807 17 O -0.633184 18 H 0.147593 19 H 0.176692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066659 2 C 0.073550 3 C -0.142562 4 C 0.204517 5 C -0.099212 6 C 0.086175 10 C 0.206222 11 C -0.188190 15 S 1.198151 16 O -0.638807 17 O -0.633184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373162388998D+02 E-N=-6.031492770289D+02 KE=-3.430471664877D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.265 14.941 106.598 -18.810 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000723 -0.000002757 -0.000000849 2 6 -0.000001995 0.000001410 0.000002271 3 6 0.000007151 -0.000007980 0.000000677 4 6 0.000001423 0.000002343 -0.000002174 5 6 -0.000000908 -0.000000085 0.000000490 6 6 0.000000733 0.000001925 -0.000000137 7 1 0.000002487 0.000001635 0.000002227 8 1 -0.000000116 0.000000039 0.000000084 9 1 0.000000040 -0.000000103 0.000000009 10 6 -0.000015171 0.000000653 -0.000011681 11 6 -0.000004219 0.000003012 -0.000001316 12 1 -0.000000034 0.000000038 -0.000000059 13 1 0.000000169 -0.000000214 -0.000000150 14 1 0.000000256 -0.000000718 -0.000001164 15 16 0.000001631 -0.000009351 0.000004062 16 8 0.000006041 0.000009237 0.000005446 17 8 0.000000628 -0.000000076 0.000000440 18 1 0.000001398 -0.000000182 0.000002652 19 1 -0.000000235 0.000001174 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015171 RMS 0.000003825 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 0.2694 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 3.057725 0.272226 -0.573684 2 6 0 2.175116 1.198088 -0.124491 3 6 0 0.931634 0.813387 0.528726 4 6 0 0.632351 -0.604043 0.661499 5 6 0 1.612231 -1.553237 0.144125 6 6 0 2.766629 -1.137202 -0.432185 7 1 0 0.093445 2.798983 0.557733 8 1 0 3.994804 0.555474 -1.047524 9 1 0 2.372627 2.265550 -0.228759 10 6 0 -0.011749 1.761262 0.853771 11 6 0 -0.594640 -1.039268 1.109636 12 1 0 1.384346 -2.612418 0.255860 13 1 0 3.505205 -1.847528 -0.804360 14 1 0 -1.197601 -0.470779 1.810928 15 16 0 -1.930267 -0.169354 -0.579493 16 8 0 -1.399320 1.190549 -0.523156 17 8 0 -3.206396 -0.647315 -0.148258 18 1 0 -0.818495 1.591691 1.558849 19 1 0 -0.849647 -2.091403 1.130008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355726 0.000000 3 C 2.455285 1.456343 0.000000 4 C 2.859364 2.499116 1.454754 0.000000 5 C 2.436600 2.821132 2.492397 1.459044 0.000000 6 C 1.446114 2.428610 2.845234 2.456735 1.355675 7 H 4.056052 2.713236 2.155456 3.446995 4.628132 8 H 1.087599 2.139207 3.454576 3.946052 3.397550 9 H 2.135807 1.090576 2.181518 3.472129 3.911570 10 C 3.698179 2.461005 1.376261 2.458964 3.758566 11 C 4.230053 3.768340 2.469676 1.376864 2.463058 12 H 3.436497 3.910235 3.466345 2.182569 1.089164 13 H 2.178717 3.392217 3.934572 3.456629 2.137658 14 H 4.934190 4.231570 2.797636 2.165103 3.441672 15 S 5.007503 4.350987 3.222484 2.880282 3.871440 16 O 4.550947 3.596607 2.584967 2.958320 4.128325 17 O 6.345530 5.689178 4.440186 3.923462 4.911756 18 H 4.616683 3.456915 2.174824 2.780546 4.219057 19 H 4.874101 4.641520 3.460102 2.151292 2.705999 6 7 8 9 10 6 C 0.000000 7 H 4.859980 0.000000 8 H 2.179956 4.778157 0.000000 9 H 3.431521 2.469371 2.495234 0.000000 10 C 4.215942 1.084237 4.595793 2.666726 0.000000 11 C 3.699315 3.938303 5.315970 4.638728 2.871968 12 H 2.135503 5.571428 4.306836 5.000612 4.629866 13 H 1.090216 5.923299 2.464397 4.304817 5.304878 14 H 4.603347 3.732109 6.015398 4.939063 2.702666 15 S 4.797839 3.768251 5.987561 4.956476 3.076074 16 O 4.773032 2.446167 5.456634 3.933177 2.036418 17 O 5.999803 4.823313 7.356130 6.294184 4.124448 18 H 4.925869 1.814228 5.570886 3.719259 1.084770 19 H 4.053196 5.013262 5.934333 5.586799 3.952392 11 12 13 14 15 11 C 0.000000 12 H 2.668355 0.000000 13 H 4.596237 2.491418 0.000000 14 H 1.085612 3.697473 5.554418 0.000000 15 S 2.322457 4.201551 5.693082 2.518287 0.000000 16 O 2.878473 4.776842 5.776102 2.872046 1.460963 17 O 2.925268 5.009975 6.849566 2.811553 1.429306 18 H 2.678404 4.921871 6.008940 2.112119 2.984932 19 H 1.082788 2.454856 4.771372 1.791967 2.790054 16 17 18 19 16 O 0.000000 17 O 2.604575 0.000000 18 H 2.198413 3.691806 0.000000 19 H 3.715683 3.045262 3.708106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253485 0.6935002 0.5933545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6695487472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 6.864576 -0.855933 -1.085883 Rot= 1.000000 0.000041 0.000020 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392522703777E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-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=6.68D-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 0.000015970 -0.000255899 0.000087067 2 6 -0.000483539 -0.000000765 0.000214086 3 6 0.000245044 -0.000759782 -0.000500233 4 6 0.000448019 0.000343463 -0.000530180 5 6 -0.000267760 0.000150643 0.000260626 6 6 0.000160825 0.000283159 0.000022549 7 1 -0.000151367 -0.000073231 -0.000171890 8 1 -0.000005985 0.000011912 0.000018425 9 1 -0.000025680 -0.000005781 0.000005993 10 6 -0.002623533 -0.000546868 -0.001927056 11 6 -0.001705676 0.000536244 -0.001638474 12 1 -0.000003950 0.000008981 0.000010009 13 1 -0.000005059 0.000003094 0.000008633 14 1 0.000117439 -0.000117246 0.000042009 15 16 0.001717529 -0.001084207 0.001862007 16 8 0.002297199 0.001049738 0.002084110 17 8 0.000129040 0.000378186 0.000183867 18 1 0.000188362 0.000057418 0.000055930 19 1 -0.000046878 0.000020940 -0.000087478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623533 RMS 0.000811492 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 = 0.000003640 at pt 43 Maximum DWI gradient std dev = 0.070639234 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 3.057590 0.271234 -0.572884 2 6 0 2.172456 1.197605 -0.123314 3 6 0 0.931322 0.809614 0.525528 4 6 0 0.633485 -0.602335 0.658335 5 6 0 1.611171 -1.552110 0.145574 6 6 0 2.767215 -1.135778 -0.431788 7 1 0 0.075526 2.792161 0.535996 8 1 0 3.994381 0.556698 -1.045799 9 1 0 2.370310 2.264910 -0.227656 10 6 0 -0.029185 1.755607 0.838093 11 6 0 -0.605545 -1.034717 1.096121 12 1 0 1.383889 -2.611335 0.257026 13 1 0 3.504714 -1.847487 -0.803622 14 1 0 -1.193218 -0.474742 1.817419 15 16 0 -1.924841 -0.171654 -0.573981 16 8 0 -1.386431 1.195074 -0.510724 17 8 0 -3.205807 -0.645259 -0.147179 18 1 0 -0.814872 1.591041 1.568677 19 1 0 -0.855475 -2.088242 1.119260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357843 0.000000 3 C 2.453034 1.453253 0.000000 4 C 2.855750 2.493830 1.449118 0.000000 5 C 2.435753 2.819268 2.486826 1.456320 0.000000 6 C 1.443575 2.427667 2.841040 2.454737 1.357614 7 H 4.059236 2.715587 2.159396 3.442221 4.624211 8 H 1.087528 2.140363 3.451864 3.942468 3.397960 9 H 2.136886 1.090493 2.180793 3.467367 3.909634 10 C 3.704376 2.466352 1.383898 2.455878 3.756508 11 C 4.231979 3.766639 2.467609 1.383404 2.466793 12 H 3.435001 3.908263 3.461185 2.181797 1.089053 13 H 2.177646 3.392686 3.930544 3.454226 2.138627 14 H 4.933497 4.229769 2.798611 2.167164 3.438079 15 S 5.002077 4.343479 3.213950 2.872129 3.863522 16 O 4.539457 3.579911 2.567952 2.945749 4.118661 17 O 6.344393 5.685281 4.436781 3.923119 4.910332 18 H 4.617806 3.455684 2.178986 2.781611 4.217856 19 H 4.872633 4.637794 3.455825 2.153456 2.705521 6 7 8 9 10 6 C 0.000000 7 H 4.859064 0.000000 8 H 2.178858 4.780878 0.000000 9 H 3.429852 2.475316 2.494986 0.000000 10 C 4.218123 1.084744 4.601687 2.674470 0.000000 11 C 3.704082 3.927161 5.317870 4.636339 2.860888 12 H 2.136662 5.566633 4.306792 4.998571 4.626511 13 H 1.090274 5.922858 2.465468 4.304698 5.307162 14 H 4.602274 3.731543 6.014405 4.938295 2.699724 15 S 4.792196 3.744024 5.982500 4.950263 3.049885 16 O 4.763599 2.404917 5.444903 3.916348 1.993895 17 O 5.999883 4.801013 7.354926 6.290361 4.101932 18 H 4.926332 1.817121 5.570841 3.718373 1.085421 19 H 4.054234 5.002528 5.933320 5.582992 3.941698 11 12 13 14 15 11 C 0.000000 12 H 2.673509 0.000000 13 H 4.600418 2.491252 0.000000 14 H 1.085911 3.693418 5.552013 0.000000 15 S 2.296663 4.194081 5.686934 2.519113 0.000000 16 O 2.857219 4.769996 5.767692 2.871562 1.470317 17 O 2.908408 5.009406 6.848895 2.817666 1.430851 18 H 2.676142 4.920868 6.009168 2.114823 2.988329 19 H 1.083011 2.455977 4.771445 1.790217 2.771988 16 17 18 19 16 O 0.000000 17 O 2.613258 0.000000 18 H 2.192573 3.696183 0.000000 19 H 3.703906 3.034820 3.706851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385082 0.6958880 0.5946077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9862839920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= -0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464744093694E-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=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-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=7.01D-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 0.000019717 -0.000515460 0.000223116 2 6 -0.001005985 -0.000077182 0.000501168 3 6 0.000320389 -0.001531769 -0.001146794 4 6 0.000804992 0.000663852 -0.001174667 5 6 -0.000514888 0.000378905 0.000575711 6 6 0.000318904 0.000587370 0.000061075 7 1 -0.000426540 -0.000160664 -0.000503833 8 1 -0.000012195 0.000030995 0.000040175 9 1 -0.000060127 -0.000016206 0.000024449 10 6 -0.006169566 -0.001628197 -0.004923632 11 6 -0.003898260 0.001435374 -0.004123115 12 1 -0.000011928 0.000025590 0.000026090 13 1 -0.000016183 0.000003559 0.000015961 14 1 0.000219472 -0.000199809 0.000138490 15 16 0.004324852 -0.002409406 0.004569835 16 8 0.005702404 0.002453244 0.005297575 17 8 0.000241997 0.000822551 0.000460125 18 1 0.000297748 0.000064503 0.000184592 19 1 -0.000134802 0.000072751 -0.000246319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169566 RMS 0.001973290 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 = 0.000005282 at pt 68 Maximum DWI gradient std dev = 0.038425639 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 3.057583 0.269919 -0.572180 2 6 0 2.169803 1.197168 -0.121877 3 6 0 0.931655 0.805504 0.522284 4 6 0 0.635268 -0.600510 0.655045 5 6 0 1.609983 -1.550938 0.147159 6 6 0 2.767989 -1.134198 -0.431544 7 1 0 0.059568 2.786023 0.516681 8 1 0 3.993872 0.557864 -1.044461 9 1 0 2.368174 2.264236 -0.226667 10 6 0 -0.047201 1.750119 0.822512 11 6 0 -0.616675 -1.030125 1.083209 12 1 0 1.383379 -2.610256 0.257949 13 1 0 3.504089 -1.847533 -0.803187 14 1 0 -1.187447 -0.479529 1.825380 15 16 0 -1.919842 -0.174296 -0.568818 16 8 0 -1.373317 1.200675 -0.498470 17 8 0 -3.205472 -0.643568 -0.146085 18 1 0 -0.809633 1.591548 1.579572 19 1 0 -0.860316 -2.085296 1.110170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360411 0.000000 3 C 2.450362 1.449605 0.000000 4 C 2.851550 2.487981 1.443033 0.000000 5 C 2.434854 2.817422 2.480659 1.453042 0.000000 6 C 1.440551 2.426724 2.836257 2.452345 1.359980 7 H 4.062572 2.717592 2.164029 3.437903 4.620558 8 H 1.087474 2.141752 3.448651 3.938321 3.398518 9 H 2.138215 1.090397 2.180003 3.462246 3.907704 10 C 3.711583 2.472394 1.393052 2.453419 3.754909 11 C 4.234454 3.765306 2.466069 1.391135 2.470920 12 H 3.433289 3.906303 3.455625 2.180925 1.088934 13 H 2.176312 3.393333 3.925927 3.451325 2.139804 14 H 4.932570 4.227795 2.799993 2.169472 3.433651 15 S 4.997209 4.336573 3.206485 2.864976 3.855831 16 O 4.528203 3.563079 2.551665 2.934157 4.109537 17 O 6.343649 5.681767 4.434225 3.923640 4.908964 18 H 4.618669 3.453622 2.183531 2.783452 4.216820 19 H 4.871065 4.634019 3.451593 2.156038 2.704683 6 7 8 9 10 6 C 0.000000 7 H 4.858272 0.000000 8 H 2.177505 4.783368 0.000000 9 H 3.427999 2.480824 2.494672 0.000000 10 C 4.221047 1.085370 4.608398 2.683120 0.000000 11 C 3.709617 3.916790 5.320323 4.634427 2.849917 12 H 2.138058 5.562305 4.306730 4.996533 4.623652 13 H 1.090325 5.922551 2.466583 4.304570 5.310147 14 H 4.600845 3.732501 6.013172 4.937771 2.697636 15 S 4.787068 3.722883 5.977818 4.944754 3.024228 16 O 4.754632 2.365802 5.433050 3.899205 1.950760 17 O 6.000370 4.781406 7.353984 6.287078 4.079534 18 H 4.926831 1.819895 5.570253 3.716647 1.086088 19 H 4.055375 4.992811 5.932274 5.579311 3.931198 11 12 13 14 15 11 C 0.000000 12 H 2.679195 0.000000 13 H 4.605143 2.491017 0.000000 14 H 1.086165 3.688629 5.548992 0.000000 15 S 2.271537 4.186731 5.680993 2.522251 0.000000 16 O 2.837374 4.763900 5.759646 2.873659 1.481278 17 O 2.891792 5.008858 6.848323 2.825953 1.432398 18 H 2.675216 4.920482 6.009411 2.119558 2.994386 19 H 1.083270 2.456834 4.771321 1.788023 2.755634 16 17 18 19 16 O 0.000000 17 O 2.623395 0.000000 18 H 2.188328 3.703199 0.000000 19 H 3.694388 3.025974 3.707033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508419 0.6981061 0.5957360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2745148331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611179234534E-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=6.63D-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=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 0.000063306 -0.000965034 0.000377304 2 6 -0.001681607 -0.000182215 0.000983913 3 6 0.000581550 -0.002609038 -0.002017980 4 6 0.001427725 0.001085350 -0.002073634 5 6 -0.000865366 0.000710233 0.001042103 6 6 0.000592399 0.001040168 0.000069106 7 1 -0.000733759 -0.000278060 -0.000869810 8 1 -0.000024868 0.000056102 0.000055753 9 1 -0.000103050 -0.000033005 0.000045119 10 6 -0.011154050 -0.003106952 -0.009054810 11 6 -0.006867861 0.002707962 -0.007323186 12 1 -0.000025224 0.000049340 0.000039384 13 1 -0.000035804 0.000000399 0.000016065 14 1 0.000385802 -0.000324133 0.000333975 15 16 0.007496091 -0.004562152 0.007899498 16 8 0.010466166 0.004930482 0.009614617 17 8 0.000234069 0.001239067 0.000862133 18 1 0.000466481 0.000104801 0.000414830 19 1 -0.000222000 0.000136685 -0.000414380 ------------------------------------------------------------------- Cartesian Forces: Max 0.011154050 RMS 0.003559122 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016187154 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80760 # 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 3.057685 0.268326 -0.571552 2 6 0 2.167161 1.196800 -0.120209 3 6 0 0.932519 0.801240 0.518974 4 6 0 0.637553 -0.598724 0.651639 5 6 0 1.608674 -1.549746 0.148862 6 6 0 2.768939 -1.132493 -0.431427 7 1 0 0.045309 2.780522 0.499559 8 1 0 3.993286 0.558988 -1.043470 9 1 0 2.366202 2.263555 -0.225786 10 6 0 -0.065671 1.744782 0.807033 11 6 0 -0.627920 -1.025547 1.070905 12 1 0 1.382857 -2.609218 0.258652 13 1 0 3.503357 -1.847652 -0.802997 14 1 0 -1.180642 -0.484922 1.834190 15 16 0 -1.915204 -0.177230 -0.563960 16 8 0 -1.360062 1.207191 -0.486362 17 8 0 -3.205335 -0.642161 -0.144974 18 1 0 -0.803079 1.593058 1.590865 19 1 0 -0.864477 -2.082541 1.102271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363381 0.000000 3 C 2.447361 1.445463 0.000000 4 C 2.846930 2.481805 1.436838 0.000000 5 C 2.433930 2.815639 2.474128 1.449243 0.000000 6 C 1.437116 2.425819 2.831082 2.449643 1.362737 7 H 4.066057 2.719291 2.169119 3.434121 4.617177 8 H 1.087447 2.143350 3.445028 3.933782 3.399234 9 H 2.139776 1.090289 2.179101 3.456985 3.905826 10 C 3.719647 2.479032 1.403436 2.451671 3.753737 11 C 4.237388 3.764313 2.465106 1.399780 2.475339 12 H 3.431406 3.904413 3.449898 2.179909 1.088819 13 H 2.174754 3.394157 3.920898 3.447988 2.141169 14 H 4.931368 4.225594 2.801687 2.171914 3.428479 15 S 4.992814 4.330193 3.199949 2.858654 3.848328 16 O 4.517212 3.546191 2.536024 2.923497 4.100927 17 O 6.343214 5.678565 4.432388 3.924827 4.907620 18 H 4.619140 3.450669 2.188201 2.785942 4.215821 19 H 4.869457 4.630266 3.447553 2.158906 2.703578 6 7 8 9 10 6 C 0.000000 7 H 4.857632 0.000000 8 H 2.175943 4.785674 0.000000 9 H 3.426022 2.485946 2.494305 0.000000 10 C 4.224631 1.086100 4.615799 2.692554 0.000000 11 C 3.715790 3.907152 5.323240 4.632965 2.839097 12 H 2.139662 5.558451 4.306669 4.994554 4.621285 13 H 1.090360 5.922393 2.467747 4.304453 5.313731 14 H 4.599082 3.734611 6.011672 4.937381 2.696255 15 S 4.782394 3.704454 5.973458 4.939861 2.999087 16 O 4.746134 2.328621 5.421150 3.881861 1.907176 17 O 6.001203 4.764123 7.353244 6.284245 4.057253 18 H 4.927231 1.822301 5.569034 3.714045 1.086823 19 H 4.056666 4.984010 5.931251 5.575802 3.920925 11 12 13 14 15 11 C 0.000000 12 H 2.685329 0.000000 13 H 4.610294 2.490703 0.000000 14 H 1.086453 3.683270 5.545415 0.000000 15 S 2.247115 4.179529 5.675231 2.526930 0.000000 16 O 2.818905 4.758531 5.751970 2.877568 1.493594 17 O 2.875485 5.008366 6.847828 2.835700 1.433928 18 H 2.675468 4.920593 6.009530 2.125973 3.002334 19 H 1.083596 2.457558 4.771079 1.785511 2.740540 16 17 18 19 16 O 0.000000 17 O 2.634707 0.000000 18 H 2.184947 3.712166 0.000000 19 H 3.686691 3.018265 3.708439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623889 0.7001759 0.5967493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5389248989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853141019161E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-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=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-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=8.87D-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 0.000152346 -0.001616325 0.000547626 2 6 -0.002481654 -0.000270067 0.001658918 3 6 0.001055897 -0.003867879 -0.003124462 4 6 0.002311496 0.001482276 -0.003218931 5 6 -0.001325664 0.001103731 0.001655098 6 6 0.000997442 0.001634980 0.000042741 7 1 -0.001038778 -0.000401488 -0.001224909 8 1 -0.000044313 0.000086339 0.000062540 9 1 -0.000150452 -0.000053093 0.000063994 10 6 -0.017379257 -0.004871975 -0.014089495 11 6 -0.010472626 0.004228185 -0.010970682 12 1 -0.000040421 0.000075565 0.000046732 13 1 -0.000063463 -0.000006491 0.000008691 14 1 0.000616121 -0.000494065 0.000602525 15 16 0.010996628 -0.007602481 0.011630025 16 8 0.016360218 0.008555748 0.014812212 17 8 0.000104570 0.001618083 0.001372577 18 1 0.000709252 0.000194923 0.000708326 19 1 -0.000307342 0.000204034 -0.000583526 ------------------------------------------------------------------- Cartesian Forces: Max 0.017379257 RMS 0.005495290 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 = 0.000003977 at pt 69 Maximum DWI gradient std dev = 0.008362989 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07685 # 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 3.057866 0.266533 -0.570967 2 6 0 2.164546 1.196509 -0.118362 3 6 0 0.933712 0.797058 0.515578 4 6 0 0.640106 -0.597147 0.648137 5 6 0 1.607276 -1.548565 0.150657 6 6 0 2.770035 -1.130710 -0.431393 7 1 0 0.032438 2.775540 0.484299 8 1 0 3.992635 0.560096 -1.042760 9 1 0 2.364357 2.262894 -0.225011 10 6 0 -0.084448 1.739515 0.791606 11 6 0 -0.639153 -1.021013 1.059123 12 1 0 1.382359 -2.608254 0.259170 13 1 0 3.502539 -1.847829 -0.802985 14 1 0 -1.173156 -0.490737 1.843280 15 16 0 -1.910822 -0.180415 -0.559331 16 8 0 -1.346711 1.214474 -0.474338 17 8 0 -3.205347 -0.640943 -0.143840 18 1 0 -0.795488 1.595427 1.601956 19 1 0 -0.868252 -2.079948 1.095065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366648 0.000000 3 C 2.444190 1.440970 0.000000 4 C 2.842133 2.475610 1.430938 0.000000 5 C 2.433008 2.813957 2.467549 1.445026 0.000000 6 C 1.433393 2.424986 2.825796 2.446768 1.365793 7 H 4.069633 2.720739 2.174319 3.430906 4.614034 8 H 1.087457 2.145097 3.441159 3.929096 3.400092 9 H 2.141517 1.090171 2.178048 3.451849 3.904038 10 C 3.728326 2.486135 1.414591 2.450623 3.752894 11 C 4.240627 3.763589 2.464696 1.408927 2.479933 12 H 3.429409 3.902637 3.444297 2.178712 1.088717 13 H 2.173038 3.395134 3.915726 3.444341 2.142665 14 H 4.929867 4.223162 2.803587 2.174306 3.422686 15 S 4.988763 4.324234 3.194097 2.852872 3.840955 16 O 4.506465 3.529301 2.520813 2.913651 4.092803 17 O 6.343010 5.675617 4.431082 3.926405 4.906307 18 H 4.619079 3.446800 2.192657 2.788921 4.214763 19 H 4.867857 4.626602 3.443841 2.161848 2.702317 6 7 8 9 10 6 C 0.000000 7 H 4.857130 0.000000 8 H 2.174246 4.787824 0.000000 9 H 3.423991 2.490737 2.493897 0.000000 10 C 4.228710 1.086944 4.623692 2.702606 0.000000 11 C 3.722396 3.898111 5.326470 4.631859 2.828388 12 H 2.141415 5.555016 4.306623 4.992678 4.619319 13 H 1.090368 5.922351 2.468965 4.304365 5.317728 14 H 4.597005 3.737492 6.009898 4.937034 2.695427 15 S 4.778059 3.688237 5.969327 4.935452 2.974358 16 O 4.738072 2.293025 5.409245 3.864372 1.863221 17 O 6.002312 4.748701 7.352652 6.281756 4.035053 18 H 4.927402 1.824085 5.567096 3.710518 1.087662 19 H 4.058110 4.975946 5.930291 5.572489 3.910848 11 12 13 14 15 11 C 0.000000 12 H 2.691797 0.000000 13 H 4.615700 2.490298 0.000000 14 H 1.086855 3.677491 5.541349 0.000000 15 S 2.223317 4.172457 5.669579 2.532389 0.000000 16 O 2.801703 4.753852 5.744644 2.882572 1.507037 17 O 2.859532 5.007972 6.847393 2.846228 1.435449 18 H 2.676727 4.921080 6.009392 2.133764 3.011436 19 H 1.084030 2.458268 4.770775 1.782802 2.726207 16 17 18 19 16 O 0.000000 17 O 2.646947 0.000000 18 H 2.181736 3.722442 0.000000 19 H 3.680375 3.011251 3.710877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732485 0.7021337 0.5976652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7860029605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= -0.000056 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120383755128E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-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=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-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 0.000270007 -0.002362743 0.000735921 2 6 -0.003295157 -0.000306182 0.002440435 3 6 0.001582722 -0.004981279 -0.004382260 4 6 0.003214632 0.001655822 -0.004489915 5 6 -0.001831236 0.001483483 0.002337418 6 6 0.001484729 0.002273177 0.000005364 7 1 -0.001309971 -0.000513288 -0.001526439 8 1 -0.000068915 0.000119355 0.000061259 9 1 -0.000196177 -0.000071626 0.000079216 10 6 -0.024068851 -0.006773196 -0.019476388 11 6 -0.014206776 0.005788013 -0.014625172 12 1 -0.000051906 0.000097666 0.000047866 13 1 -0.000094976 -0.000016794 -0.000003537 14 1 0.000868408 -0.000683100 0.000869054 15 16 0.014542803 -0.011185985 0.015426588 16 8 0.022656805 0.012897385 0.020344263 17 8 -0.000089382 0.001984589 0.001935328 18 1 0.000992269 0.000325589 0.000981142 19 1 -0.000399030 0.000269113 -0.000760142 ------------------------------------------------------------------- Cartesian Forces: Max 0.024068851 RMS 0.007562713 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 = 0.000001701 at pt 25 Maximum DWI gradient std dev = 0.005512064 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34611 # 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 3.058095 0.264630 -0.570384 2 6 0 2.161987 1.196296 -0.116391 3 6 0 0.934996 0.793179 0.512076 4 6 0 0.642663 -0.595917 0.644558 5 6 0 1.605840 -1.547422 0.152510 6 6 0 2.771231 -1.128910 -0.431394 7 1 0 0.020617 2.770922 0.470521 8 1 0 3.991928 0.561212 -1.042253 9 1 0 2.362606 2.262270 -0.224314 10 6 0 -0.103387 1.734199 0.776145 11 6 0 -0.650256 -1.016525 1.047721 12 1 0 1.381924 -2.607386 0.259554 13 1 0 3.501662 -1.848055 -0.803084 14 1 0 -1.165357 -0.496778 1.852110 15 16 0 -1.906578 -0.183807 -0.554833 16 8 0 -1.333305 1.222365 -0.462321 17 8 0 -3.205452 -0.639814 -0.142683 18 1 0 -0.787183 1.598480 1.612299 19 1 0 -0.871942 -2.077462 1.088067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370080 0.000000 3 C 2.441031 1.436308 0.000000 4 C 2.837418 2.469700 1.425692 0.000000 5 C 2.432109 2.812400 2.461246 1.440550 0.000000 6 C 1.429532 2.424249 2.820695 2.443882 1.369027 7 H 4.073236 2.722018 2.179286 3.428241 4.611091 8 H 1.087504 2.146913 3.437234 3.924520 3.401060 9 H 2.143369 1.090044 2.176826 3.447083 3.902364 10 C 3.737344 2.493568 1.426005 2.450173 3.752255 11 C 4.243995 3.763037 2.464745 1.418129 2.484597 12 H 3.427364 3.901003 3.439092 2.177324 1.088632 13 H 2.171253 3.396225 3.910695 3.440551 2.144220 14 H 4.928059 4.220511 2.805559 2.176452 3.416434 15 S 4.984909 4.318580 3.188627 2.847280 3.833648 16 O 4.495923 3.512465 2.505761 2.904441 4.085133 17 O 6.342946 5.672864 4.430067 3.928061 4.905040 18 H 4.618379 3.442052 2.196566 2.792197 4.213578 19 H 4.866318 4.623087 3.440548 2.164649 2.701039 6 7 8 9 10 6 C 0.000000 7 H 4.856750 0.000000 8 H 2.172500 4.789845 0.000000 9 H 3.421981 2.495283 2.493454 0.000000 10 C 4.233081 1.087923 4.631854 2.713098 0.000000 11 C 3.729207 3.889471 5.329832 4.630973 2.817677 12 H 2.143240 5.551924 4.306603 4.990933 4.617616 13 H 1.090345 5.922389 2.470249 4.304323 5.321925 14 H 4.594639 3.740747 6.007850 4.936640 2.694948 15 S 4.773924 3.673671 5.965316 4.931376 2.949873 16 O 4.730398 2.258612 5.397365 3.846792 1.818920 17 O 6.003608 4.734624 7.352140 6.279493 4.012853 18 H 4.927235 1.825052 5.564393 3.706067 1.088646 19 H 4.059708 4.968386 5.929426 5.569374 3.900864 11 12 13 14 15 11 C 0.000000 12 H 2.698481 0.000000 13 H 4.621184 2.489793 0.000000 14 H 1.087431 3.671449 5.536882 0.000000 15 S 2.199987 4.165478 5.663957 2.537860 0.000000 16 O 2.785572 4.749796 5.737639 2.887949 1.521355 17 O 2.843941 5.007709 6.846996 2.856859 1.436970 18 H 2.678759 4.921814 6.008899 2.142577 3.020936 19 H 1.084601 2.459098 4.770481 1.780004 2.712107 16 17 18 19 16 O 0.000000 17 O 2.659852 0.000000 18 H 2.178017 3.733356 0.000000 19 H 3.674972 3.004471 3.714103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835848 0.7040236 0.5985080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0236981265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166178120372E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-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=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-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 0.000382714 -0.003023881 0.000946739 2 6 -0.003970113 -0.000282165 0.003188915 3 6 0.001886947 -0.005607770 -0.005639213 4 6 0.003788558 0.001472324 -0.005704228 5 6 -0.002267086 0.001762172 0.002966184 6 6 0.001955596 0.002808958 -0.000001527 7 1 -0.001519264 -0.000601498 -0.001742929 8 1 -0.000095308 0.000151730 0.000055958 9 1 -0.000233744 -0.000083854 0.000091377 10 6 -0.030143641 -0.008645982 -0.024500489 11 6 -0.017428596 0.007170137 -0.017844059 12 1 -0.000054326 0.000109988 0.000045413 13 1 -0.000124196 -0.000029171 -0.000015911 14 1 0.001084330 -0.000852944 0.001050853 15 16 0.017868129 -0.014749023 0.018946410 16 8 0.028378607 0.017224771 0.025485170 17 8 -0.000262178 0.002379053 0.002475830 18 1 0.001257614 0.000468949 0.001144332 19 1 -0.000504043 0.000328206 -0.000948825 ------------------------------------------------------------------- Cartesian Forces: Max 0.030143641 RMS 0.009468742 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 = 0.000004956 at pt 27 Maximum DWI gradient std dev = 0.004458006 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61539 # 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 3.058345 0.262709 -0.569770 2 6 0 2.159513 1.196151 -0.114343 3 6 0 0.936150 0.789752 0.508451 4 6 0 0.644995 -0.595105 0.640909 5 6 0 1.604417 -1.546348 0.154389 6 6 0 2.772485 -1.127146 -0.431386 7 1 0 0.009578 2.766548 0.457893 8 1 0 3.991169 0.562355 -1.041872 9 1 0 2.360927 2.261698 -0.223655 10 6 0 -0.122356 1.728731 0.760578 11 6 0 -0.661148 -1.012069 1.036544 12 1 0 1.381583 -2.606627 0.259855 13 1 0 3.500748 -1.848323 -0.803238 14 1 0 -1.157565 -0.502885 1.860243 15 16 0 -1.902354 -0.187371 -0.550364 16 8 0 -1.319892 1.230718 -0.450247 17 8 0 -3.205593 -0.638686 -0.141497 18 1 0 -0.778486 1.602032 1.621462 19 1 0 -0.875800 -2.075020 1.080884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373546 0.000000 3 C 2.438042 1.431660 0.000000 4 C 2.832993 2.464299 1.421317 0.000000 5 C 2.431256 2.810988 2.455464 1.435986 0.000000 6 C 1.425680 2.423626 2.816010 2.441127 1.372314 7 H 4.076798 2.723200 2.183762 3.426070 4.608329 8 H 1.087579 2.148714 3.433417 3.920249 3.402096 9 H 2.145261 1.089911 2.175452 3.442849 3.900825 10 C 3.746452 2.501210 1.437249 2.450175 3.751713 11 C 4.247344 3.762566 2.465117 1.427023 2.489264 12 H 3.425332 3.899529 3.434472 2.175773 1.088563 13 H 2.169490 3.397398 3.906038 3.436778 2.145766 14 H 4.925951 4.217667 2.807471 2.178187 3.409882 15 S 4.981113 4.313121 3.183232 2.841543 3.826348 16 O 4.485565 3.495752 2.490638 2.895691 4.077899 17 O 6.342938 5.670250 4.429098 3.929515 4.903835 18 H 4.616986 3.436509 2.199675 2.795566 4.212223 19 H 4.864888 4.619768 3.437697 2.167151 2.699882 6 7 8 9 10 6 C 0.000000 7 H 4.856472 0.000000 8 H 2.170783 4.791746 0.000000 9 H 3.420057 2.499644 2.492977 0.000000 10 C 4.237559 1.089077 4.640081 2.723869 0.000000 11 C 3.736026 3.881064 5.333168 4.630182 2.806855 12 H 2.145061 5.549111 4.306609 4.989337 4.616046 13 H 1.090293 5.922479 2.471605 4.304345 5.326135 14 H 4.592010 3.744062 6.005537 4.936125 2.694630 15 S 4.769848 3.660287 5.961316 4.927498 2.925475 16 O 4.723074 2.225080 5.385546 3.829189 1.774318 17 O 6.005002 4.721463 7.351637 6.277350 3.990583 18 H 4.926661 1.825112 5.560925 3.700747 1.089807 19 H 4.061454 4.961128 5.928679 5.566448 3.890861 11 12 13 14 15 11 C 0.000000 12 H 2.705293 0.000000 13 H 4.626607 2.489187 0.000000 14 H 1.088199 3.665275 5.532107 0.000000 15 S 2.176924 4.158545 5.658288 2.542692 0.000000 16 O 2.770304 4.746307 5.730940 2.893111 1.536314 17 O 2.828675 5.007600 6.846615 2.867024 1.438503 18 H 2.681310 4.922670 6.007992 2.152067 3.030160 19 H 1.085314 2.460177 4.770270 1.777189 2.697778 16 17 18 19 16 O 0.000000 17 O 2.673176 0.000000 18 H 2.173240 3.744288 0.000000 19 H 3.670080 2.997534 3.717850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935750 0.7058869 0.5993018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2594814811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221026654691E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-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=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-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 0.000460512 -0.003450673 0.001181741 2 6 -0.004400660 -0.000210726 0.003782603 3 6 0.001769637 -0.005619188 -0.006755987 4 6 0.003810658 0.000960656 -0.006722256 5 6 -0.002539640 0.001881518 0.003437100 6 6 0.002318871 0.003133292 0.000056970 7 1 -0.001647120 -0.000658834 -0.001859969 8 1 -0.000119550 0.000180212 0.000051910 9 1 -0.000258899 -0.000087497 0.000102896 10 6 -0.034695010 -0.010304267 -0.028528868 11 6 -0.019693894 0.008221021 -0.020347878 12 1 -0.000045155 0.000109991 0.000043577 13 1 -0.000145757 -0.000041518 -0.000023636 14 1 0.001218973 -0.000974098 0.001101560 15 16 0.020787827 -0.017797771 0.021955452 16 8 0.032684133 0.020850731 0.029583996 17 8 -0.000334757 0.002834823 0.002932782 18 1 0.001451855 0.000594314 0.001152135 19 1 -0.000622024 0.000378015 -0.001144128 ------------------------------------------------------------------- Cartesian Forces: Max 0.034695010 RMS 0.010970829 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 = 0.000006894 at pt 28 Maximum DWI gradient std dev = 0.003718627 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88467 # 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 3.058598 0.260840 -0.569092 2 6 0 2.157139 1.196069 -0.112251 3 6 0 0.937003 0.786833 0.504674 4 6 0 0.646941 -0.594713 0.637173 5 6 0 1.603046 -1.545367 0.156267 6 6 0 2.773761 -1.125460 -0.431329 7 1 0 -0.000832 2.762353 0.446179 8 1 0 3.990364 0.563540 -1.041545 9 1 0 2.359304 2.261187 -0.222986 10 6 0 -0.141229 1.723054 0.744877 11 6 0 -0.671803 -1.007628 1.025435 12 1 0 1.381367 -2.605989 0.260126 13 1 0 3.499824 -1.848628 -0.803398 14 1 0 -1.150022 -0.508951 1.867379 15 16 0 -1.898045 -0.191088 -0.545830 16 8 0 -1.306546 1.239415 -0.438094 17 8 0 -3.205720 -0.637482 -0.140278 18 1 0 -0.769680 1.605916 1.629163 19 1 0 -0.880016 -2.072568 1.073235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376948 0.000000 3 C 2.435324 1.427166 0.000000 4 C 2.828981 2.459520 1.417873 0.000000 5 C 2.430465 2.809732 2.450338 1.431485 0.000000 6 C 1.421948 2.423124 2.811875 2.438596 1.375560 7 H 4.080252 2.724322 2.187610 3.424323 4.605749 8 H 1.087671 2.150440 3.429820 3.916392 3.403165 9 H 2.147136 1.089775 2.173971 3.439219 3.899438 10 C 3.755460 2.508960 1.448031 2.450482 3.751204 11 C 4.250579 3.762117 2.465673 1.435386 2.493903 12 H 3.423362 3.898222 3.430525 2.174115 1.088507 13 H 2.167818 3.398627 3.901892 3.433146 2.147253 14 H 4.923560 4.214658 2.809216 2.179412 3.403151 15 S 4.977257 4.307751 3.177639 2.835377 3.818985 16 O 4.475405 3.479248 2.475309 2.887271 4.071117 17 O 6.342912 5.667711 4.427955 3.930554 4.902695 18 H 4.614896 3.430272 2.201850 2.798862 4.210681 19 H 4.863610 4.616674 3.435258 2.169286 2.698956 6 7 8 9 10 6 C 0.000000 7 H 4.856283 0.000000 8 H 2.169149 4.793511 0.000000 9 H 3.418269 2.503836 2.492469 0.000000 10 C 4.242012 1.090447 4.648208 2.734778 0.000000 11 C 3.742721 3.872790 5.336364 4.629398 2.795863 12 H 2.146820 5.546548 4.306638 4.987902 4.614532 13 H 1.090218 5.922600 2.473035 4.304445 5.330229 14 H 4.589141 3.747249 6.002969 4.935449 2.694349 15 S 4.765705 3.647782 5.957228 4.923708 2.901080 16 O 4.716098 2.192298 5.373845 3.811659 1.729535 17 O 6.006415 4.708940 7.351079 6.275238 3.968216 18 H 4.925649 1.824260 5.556730 3.694641 1.091161 19 H 4.063350 4.954052 5.928066 5.563706 3.880770 11 12 13 14 15 11 C 0.000000 12 H 2.712189 0.000000 13 H 4.631888 2.488481 0.000000 14 H 1.089147 3.659066 5.527101 0.000000 15 S 2.153899 4.151609 5.652502 2.546400 0.000000 16 O 2.755725 4.743366 5.724565 2.897669 1.551714 17 O 2.813650 5.007665 6.846234 2.876300 1.440053 18 H 2.684154 4.923557 6.006654 2.161960 3.038589 19 H 1.086156 2.461613 4.770210 1.774392 2.682857 16 17 18 19 16 O 0.000000 17 O 2.686689 0.000000 18 H 2.167049 3.754737 0.000000 19 H 3.665416 2.990147 3.721892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033731 0.7077578 0.6000670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4992096437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282233758067E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-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 0.000488762 -0.003584009 0.001437700 2 6 -0.004565184 -0.000113291 0.004160584 3 6 0.001204204 -0.005124983 -0.007655970 4 6 0.003272223 0.000271951 -0.007495826 5 6 -0.002618459 0.001829548 0.003702057 6 6 0.002527819 0.003214040 0.000195068 7 1 -0.001683301 -0.000680009 -0.001877995 8 1 -0.000138524 0.000202508 0.000053458 9 1 -0.000270374 -0.000083056 0.000116534 10 6 -0.037217208 -0.011544125 -0.031131889 11 6 -0.020878253 0.008871150 -0.022050336 12 1 -0.000025078 0.000098377 0.000046167 13 1 -0.000156414 -0.000051663 -0.000023433 14 1 0.001255559 -0.001035642 0.001022239 15 16 0.023203982 -0.020072226 0.024343530 16 8 0.035062320 0.023342533 0.032197955 17 8 -0.000262832 0.003363594 0.003277340 18 1 0.001545677 0.000680434 0.001014751 19 1 -0.000744919 0.000414870 -0.001331935 ------------------------------------------------------------------- Cartesian Forces: Max 0.037217208 RMS 0.011935333 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 = 0.000007638 at pt 19 Maximum DWI gradient std dev = 0.003119041 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15395 # 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 3.058838 0.259070 -0.568315 2 6 0 2.154864 1.196041 -0.110133 3 6 0 0.937435 0.784407 0.500699 4 6 0 0.648398 -0.594707 0.633300 5 6 0 1.601749 -1.544498 0.158132 6 6 0 2.775038 -1.123876 -0.431186 7 1 0 -0.010665 2.758330 0.435230 8 1 0 3.989514 0.564779 -1.041206 9 1 0 2.357728 2.260744 -0.222257 10 6 0 -0.159876 1.717179 0.729069 11 6 0 -0.682256 -1.003184 1.014232 12 1 0 1.381304 -2.605481 0.260419 13 1 0 3.498915 -1.848962 -0.803519 14 1 0 -1.142898 -0.514925 1.873335 15 16 0 -1.893552 -0.194966 -0.541138 16 8 0 -1.293372 1.248364 -0.425886 17 8 0 -3.205784 -0.636128 -0.139012 18 1 0 -0.760986 1.610002 1.635261 19 1 0 -0.884736 -2.070070 1.064909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380223 0.000000 3 C 2.432925 1.422917 0.000000 4 C 2.825427 2.455384 1.415303 0.000000 5 C 2.429751 2.808639 2.445907 1.427153 0.000000 6 C 1.418410 2.422748 2.808334 2.436339 1.378704 7 H 4.083534 2.725377 2.190788 3.422931 4.603367 8 H 1.087769 2.152053 3.426499 3.912983 3.404245 9 H 2.148956 1.089642 2.172435 3.436189 3.898213 10 C 3.764228 2.516718 1.458187 2.450979 3.750710 11 C 4.253649 3.761654 2.466292 1.443122 2.498521 12 H 3.421487 3.897085 3.427257 2.172418 1.088459 13 H 2.166284 3.399897 3.898307 3.429731 2.148653 14 H 4.920905 4.211506 2.810725 2.180090 3.396326 15 S 4.973234 4.302364 3.171605 2.828534 3.811475 16 O 4.465503 3.463057 2.459739 2.879107 4.064834 17 O 6.342804 5.665176 4.426444 3.931017 4.901612 18 H 4.612139 3.423441 2.203060 2.801970 4.208954 19 H 4.862519 4.613824 3.433173 2.171055 2.698347 6 7 8 9 10 6 C 0.000000 7 H 4.856165 0.000000 8 H 2.167633 4.795098 0.000000 9 H 3.416644 2.507821 2.491927 0.000000 10 C 4.246352 1.092064 4.656108 2.745691 0.000000 11 C 3.749224 3.864618 5.339361 4.628568 2.784703 12 H 2.148479 5.544241 4.306685 4.986635 4.613053 13 H 1.090128 5.922735 2.474536 4.304632 5.334130 14 H 4.586051 3.750240 6.000164 4.934595 2.694060 15 S 4.761375 3.636003 5.952961 4.919916 2.876691 16 O 4.709513 2.160291 5.362349 3.794326 1.684791 17 O 6.007786 4.696902 7.350404 6.273075 3.945779 18 H 4.924202 1.822557 5.551867 3.687848 1.092705 19 H 4.065406 4.947115 5.927602 5.561144 3.870589 11 12 13 14 15 11 C 0.000000 12 H 2.719167 0.000000 13 H 4.636998 2.487682 0.000000 14 H 1.090250 3.652878 5.521923 0.000000 15 S 2.130641 4.144606 5.646525 2.548633 0.000000 16 O 2.741691 4.740994 5.718570 2.901422 1.567386 17 O 2.798731 5.007921 6.845839 2.884394 1.441625 18 H 2.687121 4.924418 6.004901 2.172061 3.045870 19 H 1.087111 2.463495 4.770357 1.771631 2.667042 16 17 18 19 16 O 0.000000 17 O 2.700172 0.000000 18 H 2.159292 3.764330 0.000000 19 H 3.660800 2.982093 3.726063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131043 0.7096645 0.6008195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7470776703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346652838987E-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=5.37D-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 0.000466514 -0.003441352 0.001707819 2 6 -0.004502460 -0.000010446 0.004316050 3 6 0.000299624 -0.004344454 -0.008318780 4 6 0.002306415 -0.000424111 -0.008046072 5 6 -0.002526470 0.001629450 0.003761781 6 6 0.002577446 0.003078483 0.000409548 7 1 -0.001625404 -0.000660690 -0.001805442 8 1 -0.000150300 0.000217348 0.000063285 9 1 -0.000269053 -0.000072613 0.000134463 10 6 -0.037534418 -0.012162386 -0.032052855 11 6 -0.021077244 0.009110238 -0.022982512 12 1 0.000003041 0.000077860 0.000055708 13 1 -0.000155033 -0.000057800 -0.000013544 14 1 0.001200665 -0.001041974 0.000843127 15 16 0.025068267 -0.021523158 0.026066857 16 8 0.035282082 0.024513761 0.033066907 17 8 -0.000038882 0.003957702 0.003510441 18 1 0.001535420 0.000718752 0.000778786 19 1 -0.000860213 0.000435390 -0.001495566 ------------------------------------------------------------------- Cartesian Forces: Max 0.037534418 RMS 0.012316069 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779610 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42323 # 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 3.059055 0.257431 -0.567403 2 6 0 2.152668 1.196061 -0.107991 3 6 0 0.937358 0.782412 0.496455 4 6 0 0.649294 -0.595034 0.629203 5 6 0 1.600532 -1.543757 0.159978 6 6 0 2.776302 -1.122406 -0.430920 7 1 0 -0.019891 2.754519 0.424961 8 1 0 3.988623 0.566083 -1.040783 9 1 0 2.356189 2.260372 -0.221405 10 6 0 -0.178143 1.711173 0.713243 11 6 0 -0.692594 -0.998716 1.002741 12 1 0 1.381419 -2.605112 0.260794 13 1 0 3.498047 -1.849314 -0.803548 14 1 0 -1.136311 -0.520815 1.878001 15 16 0 -1.888764 -0.199042 -0.536187 16 8 0 -1.280520 1.257502 -0.413692 17 8 0 -3.205738 -0.634543 -0.137678 18 1 0 -0.752562 1.614194 1.639738 19 1 0 -0.890086 -2.067504 1.055714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383338 0.000000 3 C 2.430843 1.418957 0.000000 4 C 2.822323 2.451858 1.413492 0.000000 5 C 2.429125 2.807715 2.442146 1.423060 0.000000 6 C 1.415106 2.422497 2.805365 2.434367 1.381714 7 H 4.086581 2.726324 2.193318 3.421846 4.601213 8 H 1.087866 2.153533 3.423466 3.910008 3.405324 9 H 2.150699 1.089514 2.170892 3.433710 3.897161 10 C 3.772648 2.524370 1.467630 2.451593 3.750248 11 C 4.256539 3.761155 2.466878 1.450226 2.503147 12 H 3.419726 3.896119 3.424624 2.170747 1.088416 13 H 2.164914 3.401199 3.895269 3.426570 2.149956 14 H 4.918004 4.208231 2.811970 2.180228 3.389443 15 S 4.968928 4.296840 3.164895 2.820759 3.803694 16 O 4.455971 3.447319 2.443984 2.871185 4.059139 17 O 6.342548 5.662553 4.424379 3.930769 4.900561 18 H 4.608763 3.416102 2.203358 2.804830 4.207065 19 H 4.861641 4.611228 3.431377 2.172504 2.698117 6 7 8 9 10 6 C 0.000000 7 H 4.856107 0.000000 8 H 2.166252 4.796441 0.000000 9 H 3.415198 2.511519 2.491352 0.000000 10 C 4.250533 1.093948 4.663666 2.756452 0.000000 11 C 3.755519 3.856570 5.342133 4.627663 2.773440 12 H 2.150020 5.542226 4.306750 4.985542 4.611644 13 H 1.090029 5.922871 2.476103 4.304909 5.337799 14 H 4.582747 3.753070 5.997133 4.933565 2.693793 15 S 4.756734 3.624916 5.948421 4.916038 2.852406 16 O 4.703410 2.129222 5.351185 3.777351 1.640437 17 O 6.009060 4.685289 7.349554 6.270772 3.923364 18 H 4.922346 1.820118 5.546401 3.680453 1.094420 19 H 4.067640 4.940345 5.927300 5.558764 3.860383 11 12 13 14 15 11 C 0.000000 12 H 2.726266 0.000000 13 H 4.641947 2.486799 0.000000 14 H 1.091492 3.646727 5.516601 0.000000 15 S 2.106799 4.137445 5.640266 2.549123 0.000000 16 O 2.728087 4.739265 5.713055 2.904318 1.583188 17 O 2.783716 5.008386 6.845421 2.891094 1.443223 18 H 2.690104 4.925232 6.002767 2.182269 3.051791 19 H 1.088172 2.465899 4.770762 1.768907 2.650030 16 17 18 19 16 O 0.000000 17 O 2.713389 0.000000 18 H 2.150010 3.772810 0.000000 19 H 3.656126 2.973181 3.730269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228708 0.7116335 0.6015727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0059524779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411048360967E-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=4.99D-08 Max=4.60D-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 0.000399955 -0.003077837 0.001983680 2 6 -0.004270383 0.000081006 0.004268692 3 6 -0.000778380 -0.003489116 -0.008749687 4 6 0.001086766 -0.001003450 -0.008421456 5 6 -0.002310623 0.001320322 0.003640418 6 6 0.002484636 0.002779408 0.000689306 7 1 -0.001476847 -0.000598442 -0.001653295 8 1 -0.000153821 0.000224113 0.000082820 9 1 -0.000256661 -0.000058538 0.000158118 10 6 -0.035644151 -0.011978139 -0.031138706 11 6 -0.020460997 0.008954194 -0.023208190 12 1 0.000035398 0.000051748 0.000073510 13 1 -0.000141673 -0.000058690 0.000007051 14 1 0.001072828 -0.001005220 0.000602841 15 16 0.026342745 -0.022216463 0.027088096 16 8 0.033270815 0.024329382 0.032042747 17 8 0.000320054 0.004599114 0.003650966 18 1 0.001434780 0.000710290 0.000502960 19 1 -0.000954441 0.000436317 -0.001619868 ------------------------------------------------------------------- Cartesian Forces: Max 0.035644151 RMS 0.012113678 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= -0.0010922862 Current lowest Hessian eigenvalue = 0.0002126769 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002569810 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69249 # 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 3.059238 0.255944 -0.566299 2 6 0 2.150517 1.196123 -0.105813 3 6 0 0.936696 0.780762 0.491829 4 6 0 0.649559 -0.595644 0.624736 5 6 0 1.599389 -1.543159 0.161814 6 6 0 2.777550 -1.121049 -0.430479 7 1 0 -0.028411 2.751008 0.415339 8 1 0 3.987695 0.567472 -1.040185 9 1 0 2.354675 2.260071 -0.220339 10 6 0 -0.195815 1.705182 0.697566 11 6 0 -0.702960 -0.994194 0.990714 12 1 0 1.381742 -2.604895 0.261327 13 1 0 3.497251 -1.849669 -0.803413 14 1 0 -1.130342 -0.526690 1.881298 15 16 0 -1.883539 -0.203397 -0.530855 16 8 0 -1.268221 1.266782 -0.401644 17 8 0 -3.205528 -0.632618 -0.136234 18 1 0 -0.744498 1.618437 1.642675 19 1 0 -0.896200 -2.064865 1.045420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386275 0.000000 3 C 2.429043 1.415296 0.000000 4 C 2.819631 2.448879 1.412305 0.000000 5 C 2.428596 2.806962 2.438991 1.419246 0.000000 6 C 1.412057 2.422368 2.802905 2.432668 1.384576 7 H 4.089319 2.727085 2.195257 3.421048 4.599334 8 H 1.087957 2.154873 3.420695 3.907423 3.406401 9 H 2.152352 1.089395 2.169379 3.431717 3.896287 10 C 3.780610 2.531764 1.476300 2.452297 3.749867 11 C 4.259256 3.760610 2.467352 1.456739 2.507837 12 H 3.418093 3.895324 3.422553 2.169159 1.088373 13 H 2.163720 3.402527 3.892718 3.423673 2.151160 14 H 4.914858 4.204846 2.812952 2.179851 3.382493 15 S 4.964201 4.291029 3.157242 2.811732 3.795463 16 O 4.447000 3.432241 2.428203 2.863558 4.054188 17 O 6.342065 5.659721 4.421553 3.929649 4.899505 18 H 4.604819 3.408324 2.202853 2.807445 4.205049 19 H 4.860996 4.608890 3.429805 2.173696 2.698315 6 7 8 9 10 6 C 0.000000 7 H 4.856094 0.000000 8 H 2.165016 4.797446 0.000000 9 H 3.413935 2.514797 2.490742 0.000000 10 C 4.254523 1.096096 4.670752 2.766848 0.000000 11 C 3.761625 3.848716 5.344679 4.626664 2.762203 12 H 2.151435 5.540573 4.306836 4.984626 4.610397 13 H 1.089925 5.922995 2.477734 4.305277 5.341220 14 H 4.579213 3.755875 5.993877 4.932369 2.693663 15 S 4.751622 3.614595 5.943488 4.911981 2.828446 16 O 4.697960 2.099409 5.340546 3.760967 1.597033 17 O 6.010189 4.674103 7.348456 6.268221 3.901142 18 H 4.920119 1.817100 5.540390 3.672518 1.096271 19 H 4.070074 4.933831 5.927173 5.556564 3.850298 11 12 13 14 15 11 C 0.000000 12 H 2.733559 0.000000 13 H 4.646772 2.485843 0.000000 14 H 1.092866 3.640578 5.511130 0.000000 15 S 2.081898 4.129988 5.633595 2.547608 0.000000 16 O 2.714810 4.738324 5.708188 2.906437 1.598980 17 O 2.768321 5.009090 6.844968 2.896214 1.444857 18 H 2.693069 4.926008 6.000295 2.192575 3.056260 19 H 1.089344 2.468898 4.771468 1.766209 2.631453 16 17 18 19 16 O 0.000000 17 O 2.726045 0.000000 18 H 2.139436 3.780004 0.000000 19 H 3.651337 2.963213 3.734493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327598 0.7136944 0.6023386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2776103119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472274879075E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 0.000298393 -0.002557456 0.002255400 2 6 -0.003918842 0.000147802 0.004042673 3 6 -0.001861521 -0.002708851 -0.008953523 4 6 -0.000230110 -0.001401702 -0.008668593 5 6 -0.002021684 0.000943407 0.003365572 6 6 0.002272874 0.002371568 0.001021955 7 1 -0.001245747 -0.000493324 -0.001433023 8 1 -0.000148230 0.000222355 0.000112846 9 1 -0.000234845 -0.000042864 0.000188302 10 6 -0.031632806 -0.010857582 -0.028315032 11 6 -0.019180178 0.008419583 -0.022768940 12 1 0.000068021 0.000023213 0.000099910 13 1 -0.000116802 -0.000053576 0.000039472 14 1 0.000893933 -0.000939522 0.000337406 15 16 0.026972099 -0.022250479 0.027336602 16 8 0.029050417 0.022835975 0.029062054 17 8 0.000783189 0.005265420 0.003726092 18 1 0.001266148 0.000661609 0.000242698 19 1 -0.001014308 0.000414423 -0.001691871 ------------------------------------------------------------------- Cartesian Forces: Max 0.031632806 RMS 0.011356490 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596291 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96173 # 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 3.059374 0.254629 -0.564920 2 6 0 2.148365 1.196221 -0.103577 3 6 0 0.935360 0.779352 0.486647 4 6 0 0.649085 -0.596501 0.619667 5 6 0 1.598300 -1.542724 0.163651 6 6 0 2.778782 -1.119802 -0.429783 7 1 0 -0.036028 2.747949 0.406393 8 1 0 3.986741 0.568970 -1.039277 9 1 0 2.353172 2.259844 -0.218924 10 6 0 -0.212540 1.699459 0.682340 11 6 0 -0.713550 -0.989593 0.977810 12 1 0 1.382314 -2.604851 0.262130 13 1 0 3.496577 -1.850004 -0.802991 14 1 0 -1.125061 -0.532699 1.883121 15 16 0 -1.877680 -0.208175 -0.524976 16 8 0 -1.256857 1.276168 -0.389976 17 8 0 -3.205079 -0.630191 -0.134606 18 1 0 -0.736824 1.622712 1.644246 19 1 0 -0.903241 -2.062165 1.033707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389018 0.000000 3 C 2.427460 1.411922 0.000000 4 C 2.817297 2.446380 1.411602 0.000000 5 C 2.428175 2.806387 2.436361 1.415733 0.000000 6 C 1.409274 2.422354 2.800863 2.431214 1.387287 7 H 4.091651 2.727544 2.196681 3.420557 4.597807 8 H 1.088042 2.156063 3.418132 3.905172 3.407483 9 H 2.153908 1.089286 2.167920 3.430139 3.895603 10 C 3.787956 2.538658 1.484105 2.453111 3.749657 11 C 4.261814 3.760018 2.467654 1.462724 2.512659 12 H 3.416602 3.894705 3.420966 2.167701 1.088329 13 H 2.162708 3.403872 3.890567 3.421029 2.152272 14 H 4.911444 4.201362 2.813708 2.178985 3.375414 15 S 4.958860 4.284734 3.148299 2.800991 3.786511 16 O 4.438919 3.418179 2.412698 2.856376 4.050256 17 O 6.341249 5.656509 4.417692 3.927421 4.898379 18 H 4.600346 3.400160 2.201701 2.809877 4.202969 19 H 4.860603 4.606820 3.428403 2.174699 2.698985 6 7 8 9 10 6 C 0.000000 7 H 4.856113 0.000000 8 H 2.163931 4.797977 0.000000 9 H 3.412859 2.517448 2.490096 0.000000 10 C 4.258292 1.098469 4.677171 2.776543 0.000000 11 C 3.767579 3.841194 5.347008 4.625560 2.751239 12 H 2.152728 5.539402 4.306953 4.983898 4.609471 13 H 1.089821 5.923097 2.479421 4.305735 5.344384 14 H 4.575391 3.758905 5.990376 4.931024 2.693900 15 S 4.745815 3.605246 5.938005 4.907637 2.805240 16 O 4.693467 2.071417 5.330764 3.745556 1.555518 17 O 6.011109 4.663410 7.347019 6.265267 3.879428 18 H 4.917566 1.813712 5.533871 3.664071 1.098192 19 H 4.072732 4.927755 5.927230 5.554554 3.840617 11 12 13 14 15 11 C 0.000000 12 H 2.741150 0.000000 13 H 4.651529 2.484831 0.000000 14 H 1.094386 3.634330 5.505454 0.000000 15 S 2.055281 4.122033 5.626325 2.543754 0.000000 16 O 2.701795 4.738436 5.704267 2.907979 1.614596 17 O 2.752155 5.010075 6.844477 2.899518 1.446538 18 H 2.696074 4.926792 5.997533 2.203085 3.059285 19 H 1.090650 2.472570 4.772512 1.763511 2.610806 16 17 18 19 16 O 0.000000 17 O 2.737697 0.000000 18 H 2.128048 3.785785 0.000000 19 H 3.646421 2.951942 3.738819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428385 0.7158852 0.6031288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5624604530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527440025949E-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=2.94D-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=7.70D-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=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-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 0.000174268 -0.001942707 0.002509882 2 6 -0.003479712 0.000179957 0.003655874 3 6 -0.002801252 -0.002084623 -0.008919033 4 6 -0.001514456 -0.001600879 -0.008817103 5 6 -0.001706452 0.000536893 0.002957568 6 6 0.001965325 0.001902954 0.001395989 7 1 -0.000946529 -0.000350678 -0.001157333 8 1 -0.000132277 0.000211339 0.000153929 9 1 -0.000204634 -0.000027196 0.000225023 10 6 -0.025712339 -0.008757312 -0.023647335 11 6 -0.017325706 0.007506041 -0.021651016 12 1 0.000096899 -0.000004903 0.000134233 13 1 -0.000080733 -0.000042228 0.000085565 14 1 0.000686033 -0.000858565 0.000077716 15 16 0.026860439 -0.021701149 0.026679498 16 8 0.022781329 0.020154642 0.024206620 17 8 0.001310649 0.005930370 0.003766289 18 1 0.001055055 0.000582289 0.000042576 19 1 -0.001025907 0.000365755 -0.001698943 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860439 RMS 0.010112871 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002959685 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23089 # 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 3.059447 0.253515 -0.563131 2 6 0 2.146157 1.196345 -0.101260 3 6 0 0.933219 0.778067 0.480654 4 6 0 0.647686 -0.597587 0.613623 5 6 0 1.597229 -1.542491 0.165494 6 6 0 2.779997 -1.118662 -0.428696 7 1 0 -0.042378 2.745599 0.398269 8 1 0 3.985797 0.570606 -1.037822 9 1 0 2.351678 2.259698 -0.216934 10 6 0 -0.227695 1.694445 0.668116 11 6 0 -0.724583 -0.984928 0.963607 12 1 0 1.383191 -2.605018 0.263382 13 1 0 3.496122 -1.850281 -0.802048 14 1 0 -1.120569 -0.539101 1.883290 15 16 0 -1.870909 -0.213595 -0.518350 16 8 0 -1.247106 1.285605 -0.379110 17 8 0 -3.204273 -0.626995 -0.132667 18 1 0 -0.729521 1.627036 1.644726 19 1 0 -0.911384 -2.059482 1.020143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391528 0.000000 3 C 2.426002 1.408829 0.000000 4 C 2.815265 2.444313 1.411253 0.000000 5 C 2.427882 2.806011 2.434178 1.412549 0.000000 6 C 1.406781 2.422441 2.799122 2.429959 1.389832 7 H 4.093420 2.727527 2.197671 3.420447 4.596760 8 H 1.088120 2.157076 3.415705 3.903195 3.408578 9 H 2.155356 1.089192 2.166538 3.428920 3.895136 10 C 3.794410 2.544645 1.490843 2.454113 3.749764 11 C 4.264217 3.759393 2.467732 1.468210 2.517672 12 H 3.415284 3.894283 3.419787 2.166429 1.088282 13 H 2.161879 3.405207 3.888702 3.418619 2.153292 14 H 4.907723 4.197822 2.814314 2.177659 3.368092 15 S 4.952636 4.277699 3.137601 2.787854 3.776452 16 O 4.432321 3.405789 2.398043 2.849941 4.047834 17 O 6.339935 5.652668 4.412392 3.923697 4.897087 18 H 4.595375 3.391679 2.200117 2.812263 4.200928 19 H 4.860474 4.605052 3.427141 2.175567 2.700156 6 7 8 9 10 6 C 0.000000 7 H 4.856149 0.000000 8 H 2.163010 4.797828 0.000000 9 H 3.411981 2.519143 2.489425 0.000000 10 C 4.261781 1.100947 4.682602 2.784958 0.000000 11 C 3.773390 3.834297 5.349120 4.624355 2.741030 12 H 2.153902 5.538911 4.307119 4.983386 4.609137 13 H 1.089721 5.923162 2.481141 4.306279 5.347268 14 H 4.571169 3.762583 5.986595 4.929576 2.694920 15 S 4.738999 3.597297 5.931764 4.902884 2.783607 16 O 4.690471 2.046282 5.322444 3.731811 1.517574 17 O 6.011727 4.653371 7.345112 6.261685 3.858802 18 H 4.914738 1.810249 5.526874 3.655110 1.100064 19 H 4.075607 4.922469 5.927475 5.552770 3.831882 11 12 13 14 15 11 C 0.000000 12 H 2.749130 0.000000 13 H 4.656256 2.483796 0.000000 14 H 1.096077 3.627800 5.499460 0.000000 15 S 2.026133 4.113293 5.618206 2.537093 0.000000 16 O 2.689096 4.740064 5.701830 2.909298 1.629760 17 O 2.734739 5.011413 6.843960 2.900626 1.448279 18 H 2.699315 4.927671 5.994538 2.214042 3.060978 19 H 1.092135 2.476968 4.773913 1.760779 2.587460 16 17 18 19 16 O 0.000000 17 O 2.747594 0.000000 18 H 2.116691 3.790010 0.000000 19 H 3.641459 2.939104 3.743474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531120 0.7182527 0.6039533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8579641361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574249004556E-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=6.45D-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=6.78D-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 0.000047135 -0.001299649 0.002727003 2 6 -0.002970356 0.000171928 0.003120659 3 6 -0.003473403 -0.001634858 -0.008613865 4 6 -0.002641949 -0.001612219 -0.008867662 5 6 -0.001409410 0.000137717 0.002427118 6 6 0.001587842 0.001416516 0.001797202 7 1 -0.000606456 -0.000185529 -0.000846171 8 1 -0.000103921 0.000189722 0.000206294 9 1 -0.000166421 -0.000012888 0.000266445 10 6 -0.018416020 -0.005825731 -0.017537435 11 6 -0.014923078 0.006186673 -0.019766053 12 1 0.000117597 -0.000029825 0.000173827 13 1 -0.000033626 -0.000025240 0.000148038 14 1 0.000472479 -0.000775002 -0.000146490 15 16 0.025851012 -0.020582841 0.024898217 16 8 0.014964374 0.016553826 0.017904741 17 8 0.001849172 0.006557894 0.003803680 18 1 0.000828115 0.000484525 -0.000069312 19 1 -0.000973085 0.000284983 -0.001626237 ------------------------------------------------------------------- Cartesian Forces: Max 0.025851012 RMS 0.008533676 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 = 0.000006464 at pt 29 Maximum DWI gradient std dev = 0.003688900 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 3.49983 # 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 3.059440 0.252654 -0.560730 2 6 0 2.143857 1.196476 -0.098878 3 6 0 0.930104 0.776790 0.473545 4 6 0 0.645082 -0.598891 0.606068 5 6 0 1.596122 -1.542524 0.167294 6 6 0 2.781181 -1.117644 -0.426986 7 1 0 -0.046853 2.744356 0.391307 8 1 0 3.984980 0.572372 -1.035410 9 1 0 2.350236 2.259647 -0.214018 10 6 0 -0.240219 1.690868 0.655829 11 6 0 -0.736113 -0.980400 0.947797 12 1 0 1.384436 -2.605454 0.265354 13 1 0 3.496086 -1.850432 -0.800130 14 1 0 -1.117028 -0.546293 1.881577 15 16 0 -1.862919 -0.219928 -0.510841 16 8 0 -1.240133 1.294946 -0.369752 17 8 0 -3.202938 -0.622614 -0.130204 18 1 0 -0.722570 1.631446 1.644520 19 1 0 -0.920629 -2.057089 1.004363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393700 0.000000 3 C 2.424565 1.406059 0.000000 4 C 2.813480 2.442666 1.411133 0.000000 5 C 2.427752 2.805884 2.432403 1.409766 0.000000 6 C 1.404646 2.422599 2.797556 2.428831 1.392141 7 H 4.094388 2.726798 2.198301 3.420848 4.596400 8 H 1.088193 2.157853 3.413355 3.901438 3.409681 9 H 2.156664 1.089120 2.165268 3.428022 3.894944 10 C 3.799503 2.549083 1.496136 2.455450 3.750418 11 C 4.266415 3.758796 2.467572 1.473102 2.522794 12 H 3.414210 3.894105 3.418966 2.165415 1.088231 13 H 2.161236 3.406453 3.887004 3.416426 2.154200 14 H 4.903678 4.194379 2.814933 2.175941 3.360420 15 S 4.945244 4.269680 3.124651 2.771492 3.764850 16 O 4.428224 3.396242 2.385281 2.844799 4.047715 17 O 6.337888 5.647857 4.405097 3.917897 4.895479 18 H 4.589967 3.383052 2.198397 2.814828 4.199120 19 H 4.860594 4.603683 3.426054 2.176334 2.701758 6 7 8 9 10 6 C 0.000000 7 H 4.856174 0.000000 8 H 2.162282 4.796740 0.000000 9 H 3.411329 2.519404 2.488768 0.000000 10 C 4.264866 1.103267 4.686536 2.791165 0.000000 11 C 3.778918 3.828652 5.350975 4.623124 2.732551 12 H 2.154950 5.539397 4.307365 4.983149 4.609811 13 H 1.089635 5.923176 2.482812 4.306884 5.349822 14 H 4.566392 3.767565 5.982533 4.928157 2.697432 15 S 4.730812 3.591510 5.924595 4.897660 2.765035 16 O 4.689864 2.025813 5.316673 3.720975 1.486069 17 O 6.011889 4.644280 7.342585 6.257172 3.840281 18 H 4.911711 1.807126 5.519482 3.645674 1.101682 19 H 4.078567 4.918658 5.927877 5.551326 3.825130 11 12 13 14 15 11 C 0.000000 12 H 2.757400 0.000000 13 H 4.660870 2.482817 0.000000 14 H 1.097948 3.620724 5.493009 0.000000 15 S 1.993899 4.103477 5.609025 2.527158 0.000000 16 O 2.677157 4.743926 5.701788 2.910978 1.643962 17 O 2.715754 5.013194 6.843483 2.898984 1.450066 18 H 2.703211 4.928782 5.991397 2.225834 3.061627 19 H 1.093848 2.481967 4.775590 1.758006 2.561038 16 17 18 19 16 O 0.000000 17 O 2.754455 0.000000 18 H 2.106749 3.792447 0.000000 19 H 3.636814 2.924705 3.748909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633722 0.7208329 0.6048103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1541361328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611673425491E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=6.63D-05 Max=5.90D-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 -0.000049107 -0.000714283 0.002876036 2 6 -0.002413696 0.000127315 0.002462441 3 6 -0.003787406 -0.001319529 -0.008003629 4 6 -0.003451473 -0.001467035 -0.008771629 5 6 -0.001176031 -0.000210583 0.001784738 6 6 0.001184370 0.000958207 0.002195932 7 1 -0.000278647 -0.000029021 -0.000539629 8 1 -0.000061029 0.000156152 0.000268308 9 1 -0.000121144 -0.000001594 0.000305926 10 6 -0.010955419 -0.002588417 -0.011068311 11 6 -0.011979445 0.004429598 -0.016979840 12 1 0.000124745 -0.000048332 0.000211123 13 1 0.000023343 -0.000005183 0.000228650 14 1 0.000283411 -0.000700564 -0.000299956 15 16 0.023745641 -0.018829591 0.021724422 16 8 0.006818910 0.012600468 0.011287788 17 8 0.002318137 0.007090031 0.003867884 18 1 0.000614083 0.000384952 -0.000092081 19 1 -0.000839243 0.000167409 -0.001458173 ------------------------------------------------------------------- Cartesian Forces: Max 0.023745641 RMS 0.006885862 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 = 0.000004929 at pt 33 Maximum DWI gradient std dev = 0.004424163 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 = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76833 # 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 3.059366 0.252103 -0.557505 2 6 0 2.141496 1.196587 -0.096557 3 6 0 0.925921 0.775455 0.465165 4 6 0 0.641070 -0.600362 0.596516 5 6 0 1.594899 -1.542906 0.168865 6 6 0 2.782294 -1.116794 -0.424356 7 1 0 -0.048820 2.744629 0.385924 8 1 0 3.984574 0.574145 -1.031424 9 1 0 2.348990 2.259700 -0.209812 10 6 0 -0.248923 1.689572 0.646533 11 6 0 -0.747572 -0.976692 0.930872 12 1 0 1.386026 -2.606210 0.268302 13 1 0 3.496830 -1.850372 -0.796474 14 1 0 -1.114536 -0.554750 1.878026 15 16 0 -1.853670 -0.227268 -0.502728 16 8 0 -1.237365 1.303907 -0.362658 17 8 0 -3.200891 -0.616557 -0.126936 18 1 0 -0.715998 1.635969 1.644116 19 1 0 -0.930262 -2.055679 0.986758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395353 0.000000 3 C 2.423085 1.403748 0.000000 4 C 2.811871 2.441446 1.411122 0.000000 5 C 2.427825 2.806072 2.431074 1.407502 0.000000 6 C 1.402988 2.422768 2.796064 2.427699 1.394055 7 H 4.094334 2.725199 2.198646 3.421880 4.596942 8 H 1.088265 2.158320 3.411109 3.899830 3.410740 9 H 2.157770 1.089077 2.164186 3.427406 3.895107 10 C 3.802736 2.551337 1.499587 2.457313 3.751900 11 C 4.268253 3.758386 2.467282 1.477073 2.527533 12 H 3.413500 3.894243 3.418495 2.164742 1.088178 13 H 2.160759 3.407458 3.885392 3.414427 2.154938 14 H 4.899417 4.191409 2.815864 2.174052 3.352420 15 S 4.936672 4.260716 3.109405 2.751594 3.751609 16 O 4.427884 3.391023 2.375786 2.841615 4.050750 17 O 6.334886 5.641765 4.395322 3.909515 4.893385 18 H 4.584278 3.374652 2.196886 2.817850 4.197840 19 H 4.860838 4.602881 3.425317 2.176998 2.703391 6 7 8 9 10 6 C 0.000000 7 H 4.856166 0.000000 8 H 2.161778 4.794595 0.000000 9 H 3.410937 2.517846 2.488228 0.000000 10 C 4.267408 1.105035 4.688519 2.794194 0.000000 11 C 3.783679 3.825369 5.352468 4.622130 2.727354 12 H 2.155853 5.541128 4.307715 4.983269 4.611926 13 H 1.089573 5.923152 2.484226 4.307482 5.352021 14 H 4.560937 3.774655 5.978314 4.927089 2.702378 15 S 4.721183 3.588782 5.916662 4.892153 2.751416 16 O 4.692682 2.012137 5.314927 3.714680 1.464316 17 O 6.011422 4.636393 7.339399 6.251471 3.824997 18 H 4.908598 1.804799 5.511930 3.635965 1.102817 19 H 4.081155 4.917407 5.928293 5.550474 3.821895 11 12 13 14 15 11 C 0.000000 12 H 2.765243 0.000000 13 H 4.664975 2.482042 0.000000 14 H 1.099908 3.612826 5.486008 0.000000 15 S 1.959668 4.092613 5.598983 2.514270 0.000000 16 O 2.667255 4.750716 5.705285 2.913822 1.656487 17 O 2.695817 5.015450 6.843248 2.894230 1.451815 18 H 2.708452 4.930259 5.988237 2.238928 3.061845 19 H 1.095770 2.486856 4.777156 1.755307 2.532654 16 17 18 19 16 O 0.000000 17 O 2.756661 0.000000 18 H 2.099817 3.792781 0.000000 19 H 3.633463 2.909835 3.755835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729649 0.7235871 0.6056647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4287738582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= -0.000014 -0.000009 -0.000133 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640536259501E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-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=7.58D-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 -0.000067283 -0.000294137 0.002926402 2 6 -0.001874852 0.000066416 0.001758243 3 6 -0.003729425 -0.001054451 -0.007127293 4 6 -0.003738929 -0.001222449 -0.008410717 5 6 -0.001035403 -0.000457099 0.001069400 6 6 0.000841191 0.000578515 0.002527429 7 1 -0.000041631 0.000077484 -0.000304992 8 1 -0.000005449 0.000112654 0.000333204 9 1 -0.000073923 0.000004285 0.000328202 10 6 -0.005202333 0.000012249 -0.005987023 11 6 -0.008644691 0.002313311 -0.013317825 12 1 0.000113591 -0.000056965 0.000229781 13 1 0.000084766 0.000012141 0.000321339 14 1 0.000156599 -0.000642792 -0.000345630 15 16 0.020488916 -0.016373244 0.017124688 16 8 0.000303363 0.009152861 0.006171419 17 8 0.002606978 0.007446717 0.003963622 18 1 0.000442449 0.000303901 -0.000063866 19 1 -0.000623933 0.000020603 -0.001196382 ------------------------------------------------------------------- Cartesian Forces: Max 0.020488916 RMS 0.005431784 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 = 0.000002999 at pt 33 Maximum DWI gradient std dev = 0.004158599 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 = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.03642 # 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 3.059327 0.251830 -0.553324 2 6 0 2.139141 1.196653 -0.094524 3 6 0 0.920786 0.774116 0.455657 4 6 0 0.635889 -0.601898 0.584952 5 6 0 1.593478 -1.543672 0.169864 6 6 0 2.783362 -1.116163 -0.420576 7 1 0 -0.048473 2.746382 0.381881 8 1 0 3.985032 0.575677 -1.025201 9 1 0 2.348125 2.259828 -0.204277 10 6 0 -0.253894 1.690705 0.640140 11 6 0 -0.757606 -0.974989 0.914563 12 1 0 1.387745 -2.607270 0.272126 13 1 0 3.498814 -1.850074 -0.790190 14 1 0 -1.112680 -0.564916 1.873509 15 16 0 -1.843672 -0.235292 -0.494949 16 8 0 -1.239321 1.312336 -0.357647 17 8 0 -3.198077 -0.608446 -0.122599 18 1 0 -0.709759 1.640701 1.643788 19 1 0 -0.938582 -2.056328 0.968960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.421607 1.402009 0.000000 4 C 2.810262 2.440542 1.411134 0.000000 5 C 2.428074 2.806605 2.430295 1.405779 0.000000 6 C 1.401851 2.422901 2.794661 2.426354 1.395423 7 H 4.093386 2.722917 2.198804 3.423531 4.598426 8 H 1.088336 2.158491 3.409095 3.898209 3.411649 9 H 2.158633 1.089064 2.163365 3.426968 3.895650 10 C 3.804228 2.551556 1.501347 2.459835 3.754349 11 C 4.269514 3.758382 2.467177 1.479753 2.530923 12 H 3.413211 3.894723 3.418407 2.164409 1.088129 13 H 2.160383 3.408109 3.883908 3.412521 2.155433 14 H 4.895123 4.189346 2.817498 2.172381 3.344198 15 S 4.927484 4.251307 3.092698 2.729251 3.737357 16 O 4.431855 3.390667 2.370064 2.840633 4.057068 17 O 6.330932 5.634277 4.383023 3.898714 4.890724 18 H 4.578457 3.366770 2.195746 2.821552 4.197331 19 H 4.860887 4.602746 3.425221 2.177565 2.704200 6 7 8 9 10 6 C 0.000000 7 H 4.856180 0.000000 8 H 2.161459 4.791764 0.000000 9 H 3.410797 2.514756 2.487920 0.000000 10 C 4.269491 1.106051 4.688832 2.794181 0.000000 11 C 3.786948 3.825601 5.353491 4.621840 2.726712 12 H 2.156613 5.544038 4.308144 4.983767 4.615518 13 H 1.089546 5.923208 2.485136 4.307977 5.354043 14 H 4.554760 3.784466 5.974122 4.926819 2.710450 15 S 4.710723 3.589144 5.908691 4.886847 2.743226 16 O 4.699314 2.005370 5.318098 3.713628 1.452518 17 O 6.010339 4.629188 7.335795 6.244519 3.812621 18 H 4.905486 1.803396 5.504438 3.626198 1.103459 19 H 4.082596 4.919652 5.928415 5.550507 3.823242 11 12 13 14 15 11 C 0.000000 12 H 2.771209 0.000000 13 H 4.667876 2.481628 0.000000 14 H 1.101733 3.603854 5.478394 0.000000 15 S 1.927023 4.081267 5.588993 2.500519 0.000000 16 O 2.661282 4.760400 5.712955 2.918590 1.667107 17 O 2.676931 5.018055 6.843659 2.887079 1.453376 18 H 2.715860 4.932164 5.985135 2.253856 3.062566 19 H 1.097727 2.490164 4.777828 1.752948 2.505672 16 17 18 19 16 O 0.000000 17 O 2.753430 0.000000 18 H 2.096187 3.790847 0.000000 19 H 3.632936 2.897099 3.765073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810335 0.7263789 0.6064503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6585629117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662768994575E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019793 -0.000093036 0.002885329 2 6 -0.001446444 0.000017060 0.001121272 3 6 -0.003403233 -0.000781144 -0.006151373 4 6 -0.003411145 -0.000961302 -0.007644593 5 6 -0.000944477 -0.000577364 0.000363054 6 6 0.000665427 0.000301250 0.002707437 7 1 0.000059385 0.000117703 -0.000192247 8 1 0.000052322 0.000068706 0.000389802 9 1 -0.000036035 0.000003205 0.000314803 10 6 -0.002199968 0.001307714 -0.003285989 11 6 -0.005353821 0.000175315 -0.009273692 12 1 0.000085666 -0.000055150 0.000210255 13 1 0.000140339 0.000021091 0.000405383 14 1 0.000112251 -0.000597561 -0.000285238 15 16 0.016453975 -0.013354097 0.011756106 16 8 -0.003392051 0.006705594 0.003571212 17 8 0.002637747 0.007573074 0.004034016 18 1 0.000327963 0.000250991 -0.000039854 19 1 -0.000367695 -0.000122049 -0.000885684 ------------------------------------------------------------------- Cartesian Forces: Max 0.016453975 RMS 0.004216028 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 = 0.000001737 at pt 33 Maximum DWI gradient std dev = 0.003465158 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.30462 # 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 3.059529 0.251688 -0.548065 2 6 0 2.136768 1.196669 -0.092973 3 6 0 0.914905 0.772888 0.445178 4 6 0 0.630259 -0.603441 0.571914 5 6 0 1.591866 -1.544792 0.169925 6 6 0 2.784623 -1.115779 -0.415561 7 1 0 -0.047070 2.749021 0.377889 8 1 0 3.986809 0.576802 -1.016133 9 1 0 2.347650 2.259955 -0.197940 10 6 0 -0.256802 1.693435 0.635158 11 6 0 -0.764885 -0.976366 0.900787 12 1 0 1.389257 -2.608560 0.276109 13 1 0 3.502481 -1.849619 -0.780633 14 1 0 -1.110433 -0.577137 1.869417 15 16 0 -1.833673 -0.243438 -0.488596 16 8 0 -1.245301 1.320361 -0.353425 17 8 0 -3.194612 -0.597996 -0.116991 18 1 0 -0.703588 1.645845 1.643401 19 1 0 -0.943803 -2.059917 0.952809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396992 0.000000 3 C 2.420247 1.400766 0.000000 4 C 2.808372 2.439680 1.411158 0.000000 5 C 2.428350 2.807426 2.430161 1.404430 0.000000 6 C 1.401106 2.423055 2.793524 2.424640 1.396250 7 H 4.092069 2.720415 2.198870 3.425701 4.600673 8 H 1.088409 2.158497 3.407414 3.896318 3.412278 9 H 2.159281 1.089066 2.162805 3.426535 3.896490 10 C 3.804826 2.550711 1.502130 2.463030 3.757676 11 C 4.270062 3.758887 2.467623 1.481100 2.532102 12 H 3.413223 3.895480 3.418740 2.164274 1.088085 13 H 2.160043 3.408507 3.882745 3.410572 2.155674 14 H 4.890783 4.188279 2.820110 2.171225 3.335724 15 S 4.918548 4.242032 3.075636 2.706520 3.723102 16 O 4.439765 3.394338 2.367274 2.841653 4.066019 17 O 6.326300 5.625390 4.368465 3.886420 4.887649 18 H 4.572445 3.359223 2.194838 2.826043 4.197667 19 H 4.860330 4.603144 3.425970 2.178090 2.703309 6 7 8 9 10 6 C 0.000000 7 H 4.856411 0.000000 8 H 2.161196 4.788947 0.000000 9 H 3.410848 2.511066 2.487828 0.000000 10 C 4.271528 1.106543 4.688482 2.792520 0.000000 11 C 3.788299 3.829777 5.354018 4.622645 2.730667 12 H 2.157278 5.547709 4.308560 4.984544 4.620128 13 H 1.089550 5.923596 2.485468 4.308337 5.356296 14 H 4.547826 3.797200 5.969913 4.927616 2.721687 15 S 4.700529 3.591318 5.901619 4.882102 2.738763 16 O 4.709450 2.002910 5.326072 3.717030 1.446932 17 O 6.009034 4.621088 7.332217 6.236273 3.800936 18 H 4.902398 1.802647 5.496890 3.616314 1.103829 19 H 4.082278 4.925500 5.927896 5.551502 3.828906 11 12 13 14 15 11 C 0.000000 12 H 2.773916 0.000000 13 H 4.669064 2.481614 0.000000 14 H 1.103192 3.593573 5.470006 0.000000 15 S 1.899968 4.070118 5.580291 2.488907 0.000000 16 O 2.660602 4.772172 5.724746 2.925699 1.676282 17 O 2.661317 5.020832 6.845293 2.879246 1.454632 18 H 2.726027 4.934516 5.982076 2.271179 3.064621 19 H 1.099455 2.490402 4.776870 1.751163 2.483770 16 17 18 19 16 O 0.000000 17 O 2.745142 0.000000 18 H 2.094447 3.786688 0.000000 19 H 3.636403 2.889261 3.777207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872278 0.7290480 0.6071019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8355213057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000126 -0.000079 0.000036 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680042443990E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-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 0.000194725 -0.000045193 0.002799517 2 6 -0.001156565 -0.000015966 0.000601247 3 6 -0.002948049 -0.000532690 -0.005232009 4 6 -0.002638191 -0.000758515 -0.006452449 5 6 -0.000791785 -0.000597351 -0.000242786 6 6 0.000702439 0.000107829 0.002693609 7 1 0.000057959 0.000108683 -0.000178202 8 1 0.000099336 0.000036744 0.000429593 9 1 -0.000018010 -0.000002569 0.000259357 10 6 -0.001183832 0.001511928 -0.002293589 11 6 -0.002643825 -0.001487515 -0.005685099 12 1 0.000051679 -0.000047809 0.000147248 13 1 0.000181298 0.000023247 0.000454261 14 1 0.000123655 -0.000548618 -0.000180764 15 16 0.012326936 -0.010189570 0.006805325 16 8 -0.004902264 0.004976309 0.002728594 17 8 0.002424265 0.007465531 0.003982303 18 1 0.000258051 0.000214186 -0.000038499 19 1 -0.000137820 -0.000218662 -0.000597655 ------------------------------------------------------------------- Cartesian Forces: Max 0.012326936 RMS 0.003221737 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492549 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57287 # 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 3.060265 0.251551 -0.541624 2 6 0 2.134315 1.196620 -0.092094 3 6 0 0.908569 0.771808 0.433938 4 6 0 0.625117 -0.605035 0.558513 5 6 0 1.590325 -1.546190 0.168800 6 6 0 2.786521 -1.115654 -0.409455 7 1 0 -0.046029 2.751723 0.372542 8 1 0 3.990215 0.577613 -1.003877 9 1 0 2.347248 2.259995 -0.191944 10 6 0 -0.259244 1.696626 0.630212 11 6 0 -0.768794 -0.981032 0.890521 12 1 0 1.390328 -2.610010 0.278975 13 1 0 3.508125 -1.849099 -0.767933 14 1 0 -1.106991 -0.591170 1.866632 15 16 0 -1.824428 -0.251104 -0.484325 16 8 0 -1.254406 1.327833 -0.348883 17 8 0 -3.190800 -0.585156 -0.110130 18 1 0 -0.697300 1.651358 1.642701 19 1 0 -0.945100 -2.066450 0.939363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397360 0.000000 3 C 2.419129 1.399867 0.000000 4 C 2.806062 2.438633 1.411227 0.000000 5 C 2.428435 2.808380 2.430681 1.403310 0.000000 6 C 1.400590 2.423365 2.792943 2.422677 1.396648 7 H 4.090920 2.718112 2.198884 3.428242 4.603393 8 H 1.088486 2.158445 3.406108 3.894048 3.412504 9 H 2.159750 1.089072 2.162458 3.425977 3.897450 10 C 3.805336 2.549678 1.502531 2.466754 3.761604 11 C 4.269894 3.759753 2.468697 1.481415 2.530954 12 H 3.413298 3.896363 3.419474 2.164167 1.088049 13 H 2.159751 3.408888 3.882183 3.408649 2.155731 14 H 4.886297 4.187943 2.823615 2.170614 3.327193 15 S 4.910822 4.233368 3.059220 2.685712 3.710035 16 O 4.451058 3.400969 2.366524 2.844636 4.076825 17 O 6.321556 5.615327 4.352262 3.874106 4.884726 18 H 4.566183 3.351767 2.193976 2.831176 4.198801 19 H 4.858951 4.603730 3.427427 2.178615 2.700523 6 7 8 9 10 6 C 0.000000 7 H 4.857105 0.000000 8 H 2.160872 4.786706 0.000000 9 H 3.411052 2.507632 2.487768 0.000000 10 C 4.273934 1.106835 4.688320 2.790542 0.000000 11 C 3.787919 3.837206 5.354091 4.624468 2.738112 12 H 2.157868 5.551582 4.308836 4.985420 4.625102 13 H 1.089569 5.924547 2.485360 4.308603 5.359108 14 H 4.540384 3.812201 5.965517 4.929365 2.735218 15 S 4.691898 3.593591 5.896337 4.877908 2.735991 16 O 4.722647 2.002022 5.338343 3.723636 1.443947 17 O 6.008277 4.610565 7.329242 6.226680 3.787961 18 H 4.899459 1.802293 5.489089 3.606332 1.104118 19 H 4.080236 4.934005 5.926601 5.553156 3.837540 11 12 13 14 15 11 C 0.000000 12 H 2.772971 0.000000 13 H 4.668623 2.481948 0.000000 14 H 1.104157 3.582314 5.461008 0.000000 15 S 1.880787 4.059769 5.574060 2.481403 0.000000 16 O 2.665108 4.784918 5.740227 2.934759 1.684135 17 O 2.650308 5.023760 6.848784 2.872261 1.455535 18 H 2.738679 4.937327 5.979126 2.290616 3.068227 19 H 1.100728 2.487126 4.774235 1.749997 2.468924 16 17 18 19 16 O 0.000000 17 O 2.732425 0.000000 18 H 2.093189 3.780470 0.000000 19 H 3.643681 2.887704 3.791858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918739 0.7313930 0.6075483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9607084383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693683830639E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-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=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-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 0.000419234 -0.000039206 0.002698842 2 6 -0.000962408 -0.000049839 0.000185480 3 6 -0.002452483 -0.000381596 -0.004410546 4 6 -0.001750728 -0.000648080 -0.005050482 5 6 -0.000513233 -0.000561053 -0.000665496 6 6 0.000897560 -0.000013852 0.002517050 7 1 0.000017681 0.000074838 -0.000199537 8 1 0.000129055 0.000022844 0.000449080 9 1 -0.000021524 -0.000007961 0.000174188 10 6 -0.000967413 0.001189659 -0.001981974 11 6 -0.000868702 -0.002328443 -0.003236750 12 1 0.000026794 -0.000042077 0.000059955 13 1 0.000203987 0.000025150 0.000454595 14 1 0.000140309 -0.000481187 -0.000098264 15 16 0.008741511 -0.007406404 0.003283333 16 8 -0.005300659 0.003584533 0.002499352 17 8 0.002035282 0.007135374 0.003758450 18 1 0.000212024 0.000177451 -0.000048331 19 1 0.000013713 -0.000250151 -0.000388946 ------------------------------------------------------------------- Cartesian Forces: Max 0.008741511 RMS 0.002490868 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003271611 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84115 # 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 3.061830 0.251430 -0.534039 2 6 0 2.131787 1.196462 -0.092062 3 6 0 0.902199 0.770749 0.422370 4 6 0 0.621170 -0.606799 0.545958 5 6 0 1.589340 -1.547764 0.166546 6 6 0 2.789501 -1.115731 -0.402600 7 1 0 -0.046110 2.753770 0.365304 8 1 0 3.995309 0.578442 -0.988638 9 1 0 2.346371 2.259902 -0.187654 10 6 0 -0.261917 1.699371 0.624758 11 6 0 -0.769800 -0.988003 0.883215 12 1 0 1.391097 -2.611593 0.279574 13 1 0 3.515711 -1.848487 -0.753143 14 1 0 -1.102444 -0.605964 1.864917 15 16 0 -1.816517 -0.257872 -0.481988 16 8 0 -1.265782 1.334287 -0.343709 17 8 0 -3.187110 -0.570339 -0.102343 18 1 0 -0.690930 1.656800 1.641541 19 1 0 -0.943133 -2.074858 0.928403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397644 0.000000 3 C 2.418350 1.399199 0.000000 4 C 2.803528 2.437372 1.411343 0.000000 5 C 2.428198 2.809253 2.431689 1.402398 0.000000 6 C 1.400203 2.423893 2.793080 2.420833 1.396770 7 H 4.090210 2.716179 2.198845 3.430937 4.606235 8 H 1.088568 2.158359 3.405181 3.891605 3.412315 9 H 2.160052 1.089077 2.162253 3.425270 3.898317 10 C 3.806132 2.548837 1.502820 2.470724 3.765767 11 C 4.269214 3.760619 2.470053 1.481167 2.528337 12 H 3.413242 3.897181 3.420475 2.164012 1.088029 13 H 2.159553 3.409397 3.882354 3.407025 2.155729 14 H 4.881730 4.187929 2.827520 2.170368 3.319210 15 S 4.905137 4.225663 3.044230 2.668472 3.699227 16 O 4.465090 3.409662 2.367402 2.849546 4.088802 17 O 6.317509 5.604672 4.335468 3.863240 4.882841 18 H 4.559761 3.344401 2.193063 2.836511 4.200533 19 H 4.856962 4.604130 3.429110 2.179106 2.696604 6 7 8 9 10 6 C 0.000000 7 H 4.858334 0.000000 8 H 2.160471 4.785215 0.000000 9 H 3.411373 2.504722 2.487545 0.000000 10 C 4.276847 1.107089 4.688657 2.788795 0.000000 11 C 3.786590 3.846144 5.353862 4.626679 2.747130 12 H 2.158356 5.555181 4.308899 4.986213 4.629905 13 H 1.089583 5.926067 2.485047 4.308827 5.362498 14 H 4.533071 3.827857 5.960929 4.931587 2.749372 15 S 4.685897 3.594750 5.893508 4.873956 2.733581 16 O 4.738288 2.001307 5.354093 3.732125 1.441860 17 O 6.008951 4.597203 7.327507 6.215863 3.773197 18 H 4.896820 1.802197 5.481015 3.596509 1.104405 19 H 4.077261 4.943418 5.924800 5.554868 3.847214 11 12 13 14 15 11 C 0.000000 12 H 2.769459 0.000000 13 H 4.667302 2.482503 0.000000 14 H 1.104692 3.571219 5.452106 0.000000 15 S 1.868819 4.050774 5.571018 2.477707 0.000000 16 O 2.672895 4.797651 5.758503 2.944364 1.690384 17 O 2.643701 5.027182 6.854562 2.866569 1.456122 18 H 2.752501 4.940544 5.976402 2.310702 3.072831 19 H 1.101517 2.481470 4.770758 1.749311 2.460374 16 17 18 19 16 O 0.000000 17 O 2.716130 0.000000 18 H 2.091814 3.772559 0.000000 19 H 3.653031 2.891617 3.807551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959044 0.7332131 0.6077237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0417733550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704792203205E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-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=9.36D-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 0.000647845 -0.000007881 0.002574753 2 6 -0.000809006 -0.000091540 -0.000133111 3 6 -0.001967573 -0.000342122 -0.003680518 4 6 -0.001014068 -0.000612115 -0.003782514 5 6 -0.000160498 -0.000500795 -0.000870426 6 6 0.001134159 -0.000058308 0.002265795 7 1 -0.000018142 0.000036680 -0.000212584 8 1 0.000142595 0.000023342 0.000448053 9 1 -0.000037294 -0.000009665 0.000084050 10 6 -0.000907477 0.000747128 -0.001822325 11 6 0.000026438 -0.002431470 -0.001969281 12 1 0.000020211 -0.000039991 -0.000018722 13 1 0.000210999 0.000029462 0.000418225 14 1 0.000137599 -0.000399772 -0.000059362 15 16 0.005936403 -0.005302213 0.001356607 16 8 -0.005154162 0.002445386 0.002322114 17 8 0.001552467 0.006609357 0.003406985 18 1 0.000178043 0.000137623 -0.000059182 19 1 0.000081459 -0.000233107 -0.000268558 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609357 RMS 0.001985158 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179650 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 = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10974 # 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 3.064435 0.251452 -0.525443 2 6 0 2.129252 1.196154 -0.092929 3 6 0 0.896158 0.769493 0.410843 4 6 0 0.618585 -0.608869 0.534697 5 6 0 1.589334 -1.549426 0.163490 6 6 0 2.793818 -1.115856 -0.395251 7 1 0 -0.047281 2.754807 0.356456 8 1 0 4.001970 0.579664 -0.970933 9 1 0 2.344594 2.259690 -0.185879 10 6 0 -0.264855 1.701215 0.618762 11 6 0 -0.768974 -0.995939 0.877427 12 1 0 1.392078 -2.613316 0.277660 13 1 0 3.525032 -1.847645 -0.737313 14 1 0 -1.097327 -0.620499 1.863439 15 16 0 -1.810209 -0.263689 -0.480904 16 8 0 -1.278577 1.339442 -0.338060 17 8 0 -3.184004 -0.554147 -0.093985 18 1 0 -0.684521 1.661714 1.639888 19 1 0 -0.939323 -2.083872 0.918817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397890 0.000000 3 C 2.417938 1.398694 0.000000 4 C 2.801112 2.436007 1.411477 0.000000 5 C 2.427698 2.809888 2.432912 1.401711 0.000000 6 C 1.399899 2.424549 2.793823 2.419396 1.396767 7 H 4.089903 2.714525 2.198751 3.433579 4.608922 8 H 1.088648 2.158246 3.404616 3.889321 3.411855 9 H 2.160207 1.089092 2.162113 3.424466 3.898954 10 C 3.807254 2.548203 1.503092 2.474676 3.769874 11 C 4.268378 3.761193 2.471258 1.480746 2.525404 12 H 3.413012 3.897796 3.421560 2.163831 1.088029 13 H 2.159456 3.410007 3.883124 3.405879 2.155762 14 H 4.877224 4.187888 2.831271 2.170264 3.312231 15 S 4.901991 4.219126 3.031023 2.655116 3.691240 16 O 4.481137 3.419638 2.369635 2.856019 4.101466 17 O 6.314914 5.594125 4.319096 3.854597 4.882788 18 H 4.553259 3.337172 2.192067 2.841668 4.202569 19 H 4.854864 4.604166 3.430557 2.179509 2.692630 6 7 8 9 10 6 C 0.000000 7 H 4.859933 0.000000 8 H 2.160053 4.784312 0.000000 9 H 3.411738 2.502066 2.487106 0.000000 10 C 4.280139 1.107339 4.689435 2.787214 0.000000 11 C 3.785179 3.854912 5.353584 4.628612 2.756027 12 H 2.158719 5.558301 4.308786 4.986817 4.634323 13 H 1.089585 5.927927 2.484729 4.309028 5.366246 14 H 4.526375 3.842692 5.956247 4.933762 2.762713 15 S 4.683011 3.594497 5.893454 4.869997 2.730977 16 O 4.755646 2.000425 5.372334 3.741308 1.440146 17 O 6.011708 4.581605 7.327536 6.204153 3.757139 18 H 4.894439 1.802256 5.472697 3.586996 1.104708 19 H 4.074331 4.952252 5.923002 5.556167 3.856400 11 12 13 14 15 11 C 0.000000 12 H 2.765099 0.000000 13 H 4.665970 2.483126 0.000000 14 H 1.104985 3.561341 5.443896 0.000000 15 S 1.861565 4.043613 5.571308 2.476178 0.000000 16 O 2.681625 4.809970 5.778546 2.953103 1.695013 17 O 2.640301 5.031781 6.862811 2.861841 1.456497 18 H 2.766152 4.944068 5.973862 2.329995 3.077680 19 H 1.101966 2.475243 4.767498 1.748924 2.455753 16 17 18 19 16 O 0.000000 17 O 2.697388 0.000000 18 H 2.090225 3.763478 0.000000 19 H 3.662500 2.899037 3.822863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003571 0.7344021 0.6075861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901543281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000320 -0.000190 0.000111 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714060933922E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834702 0.000056032 0.002409305 2 6 -0.000660376 -0.000127345 -0.000347874 3 6 -0.001524560 -0.000365243 -0.003051138 4 6 -0.000505885 -0.000609268 -0.002845023 5 6 0.000174485 -0.000430814 -0.000896156 6 6 0.001321648 -0.000035960 0.002021147 7 1 -0.000036215 0.000005203 -0.000207377 8 1 0.000143692 0.000030333 0.000429107 9 1 -0.000052532 -0.000008866 0.000011013 10 6 -0.000813660 0.000363711 -0.001663544 11 6 0.000369034 -0.002157861 -0.001440854 12 1 0.000029381 -0.000037930 -0.000067800 13 1 0.000208386 0.000034967 0.000369697 14 1 0.000122935 -0.000321075 -0.000050047 15 16 0.003769119 -0.003812345 0.000510136 16 8 -0.004674940 0.001579563 0.002081431 17 8 0.001047013 0.005933830 0.003012575 18 1 0.000152048 0.000099768 -0.000066753 19 1 0.000095724 -0.000196698 -0.000207845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933830 RMS 0.001614651 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 = 0.003650093 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37858 # 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 3.068167 0.251767 -0.516004 2 6 0 2.126837 1.195707 -0.094607 3 6 0 0.890674 0.767879 0.399488 4 6 0 0.617173 -0.611326 0.524439 5 6 0 1.590538 -1.551106 0.160016 6 6 0 2.799552 -1.115835 -0.387434 7 1 0 -0.049117 2.754792 0.346540 8 1 0 4.010011 0.581528 -0.951320 9 1 0 2.341857 2.259420 -0.186637 10 6 0 -0.267824 1.702056 0.612340 11 6 0 -0.767211 -1.004000 0.871936 12 1 0 1.393875 -2.615161 0.273798 13 1 0 3.535951 -1.846417 -0.720824 14 1 0 -1.091945 -0.634347 1.861548 15 16 0 -1.805671 -0.268660 -0.480437 16 8 0 -1.291971 1.343307 -0.332189 17 8 0 -3.181849 -0.537148 -0.085238 18 1 0 -0.678001 1.665838 1.637776 19 1 0 -0.934804 -2.092759 0.909515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398107 0.000000 3 C 2.417846 1.398308 0.000000 4 C 2.799076 2.434681 1.411603 0.000000 5 C 2.427085 2.810237 2.434102 1.401225 0.000000 6 C 1.399649 2.425185 2.794896 2.418434 1.396739 7 H 4.089814 2.712956 2.198597 3.436035 4.611292 8 H 1.088721 2.158129 3.404362 3.887431 3.411312 9 H 2.160251 1.089123 2.161983 3.423645 3.899328 10 C 3.808588 2.547659 1.503366 2.478444 3.773748 11 C 4.267723 3.761440 2.472114 1.480360 2.522922 12 H 3.412670 3.898162 3.422568 2.163664 1.088042 13 H 2.159432 3.410611 3.884216 3.405201 2.155857 14 H 4.872831 4.187624 2.834543 2.170133 3.306263 15 S 4.901674 4.214007 3.019761 2.645254 3.686338 16 O 4.498450 3.430230 2.372847 2.863430 4.114456 17 O 6.314321 5.584355 4.303893 3.848347 4.885073 18 H 4.546663 3.330058 2.190987 2.846484 4.204613 19 H 4.853111 4.603903 3.431582 2.179808 2.689329 6 7 8 9 10 6 C 0.000000 7 H 4.861624 0.000000 8 H 2.159680 4.783727 0.000000 9 H 3.412060 2.499285 2.486524 0.000000 10 C 4.283557 1.107581 4.690468 2.785579 0.000000 11 C 3.784220 3.862670 5.353505 4.629988 2.763968 12 H 2.158966 5.560927 4.308585 4.987205 4.638342 13 H 1.089579 5.929848 2.484507 4.309189 5.370074 14 H 4.520343 3.856035 5.951516 4.935579 2.774613 15 S 4.683422 3.593137 5.896331 4.866158 2.728160 16 O 4.773991 1.999412 5.392091 3.750354 1.438649 17 O 6.016923 4.564790 7.329693 6.192124 3.740614 18 H 4.892091 1.802389 5.464120 3.577759 1.105023 19 H 4.072085 4.959852 5.921632 5.556935 3.864428 11 12 13 14 15 11 C 0.000000 12 H 2.761141 0.000000 13 H 4.665164 2.483693 0.000000 14 H 1.105182 3.553009 5.436468 0.000000 15 S 1.856889 4.038816 5.574947 2.475486 0.000000 16 O 2.689822 4.821873 5.799501 2.960339 1.698323 17 O 2.639055 5.038283 6.873645 2.857818 1.456755 18 H 2.778940 4.947733 5.971291 2.347824 3.082328 19 H 1.102223 2.469775 4.765118 1.748721 2.453104 16 17 18 19 16 O 0.000000 17 O 2.677449 0.000000 18 H 2.088479 3.753822 0.000000 19 H 3.670960 2.908380 3.837104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058726 0.7349234 0.6071039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134670127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000354 -0.000193 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721866132611E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-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=5.19D-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=8.52D-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 0.000952145 0.000133460 0.002200729 2 6 -0.000503092 -0.000143590 -0.000460599 3 6 -0.001139375 -0.000399237 -0.002533846 4 6 -0.000193111 -0.000606349 -0.002232226 5 6 0.000438888 -0.000356651 -0.000812847 6 6 0.001428700 0.000023069 0.001819949 7 1 -0.000039290 -0.000016347 -0.000188894 8 1 0.000135635 0.000037826 0.000396481 9 1 -0.000059499 -0.000007876 -0.000035051 10 6 -0.000666980 0.000086979 -0.001483535 11 6 0.000447209 -0.001796038 -0.001249696 12 1 0.000045966 -0.000033706 -0.000086277 13 1 0.000200390 0.000040645 0.000326384 14 1 0.000107629 -0.000256724 -0.000052573 15 16 0.002046675 -0.002736532 0.000211959 16 8 -0.003992791 0.000962025 0.001788221 17 8 0.000571301 0.005160979 0.002640028 18 1 0.000132376 0.000067548 -0.000070013 19 1 0.000087226 -0.000159483 -0.000178195 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160979 RMS 0.001322973 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 = 0.004429977 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.64753 # 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 3.073005 0.252486 -0.505912 2 6 0 2.124716 1.195182 -0.096905 3 6 0 0.885884 0.765845 0.388274 4 6 0 0.616649 -0.614181 0.514632 5 6 0 1.593027 -1.552745 0.156447 6 6 0 2.806683 -1.115507 -0.379030 7 1 0 -0.051148 2.753844 0.336077 8 1 0 4.019203 0.584138 -0.930359 9 1 0 2.338424 2.259163 -0.189389 10 6 0 -0.270535 1.701967 0.605637 11 6 0 -0.765041 -1.011878 0.865991 12 1 0 1.396949 -2.617073 0.268846 13 1 0 3.548428 -1.844683 -0.703504 14 1 0 -1.086321 -0.647604 1.858917 15 16 0 -1.803098 -0.272845 -0.480177 16 8 0 -1.305190 1.346007 -0.326370 17 8 0 -3.180924 -0.519906 -0.076117 18 1 0 -0.671244 1.669052 1.635259 19 1 0 -0.930168 -2.101299 0.899680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.417975 1.398011 0.000000 4 C 2.797553 2.433524 1.411710 0.000000 5 C 2.426502 2.810335 2.435088 1.400897 0.000000 6 C 1.399440 2.425687 2.796017 2.417893 1.396737 7 H 4.089752 2.711325 2.198384 3.438230 4.613273 8 H 1.088779 2.158032 3.404335 3.886044 3.410828 9 H 2.160220 1.089165 2.161844 3.422902 3.899470 10 C 3.809960 2.547082 1.503621 2.481918 3.777272 11 C 4.267474 3.761513 2.472664 1.480096 2.521205 12 H 3.412299 3.898295 3.423388 2.163528 1.088060 13 H 2.159441 3.411114 3.885354 3.404896 2.156001 14 H 4.868529 4.187106 2.837291 2.169868 3.300998 15 S 4.904387 4.210668 3.010599 2.638434 3.684711 16 O 4.516261 3.440881 2.376575 2.871078 4.127413 17 O 6.316085 5.576000 4.290424 3.844403 4.889933 18 H 4.539898 3.323002 2.189841 2.850899 4.206398 19 H 4.851946 4.603508 3.432214 2.180006 2.686972 6 7 8 9 10 6 C 0.000000 7 H 4.863173 0.000000 8 H 2.159389 4.783225 0.000000 9 H 3.412276 2.496173 2.485913 0.000000 10 C 4.286841 1.107808 4.691554 2.783739 0.000000 11 C 3.783918 3.869252 5.353796 4.630879 2.770789 12 H 2.159119 5.563115 4.308371 4.987388 4.641986 13 H 1.089572 5.931621 2.484404 4.309290 5.373738 14 H 4.514734 3.867877 5.946732 4.936976 2.785085 15 S 4.687259 3.591162 5.902226 4.862903 2.725366 16 O 4.792633 1.998365 5.412431 3.758796 1.437309 17 O 6.024777 4.547839 7.334198 6.180555 3.724495 18 H 4.889490 1.802545 5.455248 3.568708 1.105338 19 H 4.070742 4.966159 5.920886 5.557283 3.871228 11 12 13 14 15 11 C 0.000000 12 H 2.758158 0.000000 13 H 4.665072 2.484133 0.000000 14 H 1.105359 3.545951 5.429540 0.000000 15 S 1.853618 4.036922 5.582059 2.474990 0.000000 16 O 2.696870 4.833408 5.820682 2.966120 1.700661 17 O 2.639335 5.047180 6.887149 2.854474 1.456952 18 H 2.790691 4.951301 5.968399 2.364150 3.086604 19 H 1.102379 2.465654 4.763809 1.748642 2.451379 16 17 18 19 16 O 0.000000 17 O 2.657561 0.000000 18 H 2.086680 3.744174 0.000000 19 H 3.678010 2.918712 3.850152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126804 0.7347683 0.6062489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142518491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000393 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728450316820E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-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=5.47D-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 0.000998925 0.000203614 0.001964628 2 6 -0.000341102 -0.000139806 -0.000487615 3 6 -0.000816086 -0.000416230 -0.002118922 4 6 -0.000016516 -0.000587009 -0.001850583 5 6 0.000619392 -0.000282033 -0.000680818 6 6 0.001458661 0.000088589 0.001663245 7 1 -0.000033890 -0.000028624 -0.000163947 8 1 0.000121805 0.000042984 0.000355219 9 1 -0.000057085 -0.000007434 -0.000055771 10 6 -0.000493315 -0.000090305 -0.001293232 11 6 0.000420322 -0.001471126 -0.001191042 12 1 0.000062344 -0.000027905 -0.000083770 13 1 0.000188419 0.000045858 0.000293425 14 1 0.000095404 -0.000209951 -0.000058146 15 16 0.000668769 -0.001915968 0.000150162 16 8 -0.003227344 0.000538869 0.001464221 17 8 0.000161551 0.004343019 0.002327330 18 1 0.000116885 0.000041676 -0.000069614 19 1 0.000072862 -0.000128217 -0.000164771 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343019 RMS 0.001089163 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 = 0.005372051 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91647 # 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 3.078848 0.253661 -0.495369 2 6 0 2.123086 1.194654 -0.099570 3 6 0 0.881889 0.763419 0.377160 4 6 0 0.616761 -0.617369 0.504792 5 6 0 1.596760 -1.554279 0.153030 6 6 0 2.815107 -1.114782 -0.369902 7 1 0 -0.053003 2.752151 0.325518 8 1 0 4.029278 0.587471 -0.908625 9 1 0 2.334731 2.258981 -0.193360 10 6 0 -0.272734 1.701086 0.598794 11 6 0 -0.762747 -1.019526 0.859135 12 1 0 1.401518 -2.618971 0.263591 13 1 0 3.562391 -1.842397 -0.685024 14 1 0 -1.080409 -0.660641 1.855384 15 16 0 -1.802683 -0.276216 -0.479895 16 8 0 -1.317543 1.347694 -0.320924 17 8 0 -3.181395 -0.503041 -0.066509 18 1 0 -0.664193 1.671290 1.632385 19 1 0 -0.925654 -2.109508 0.888617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418221 1.397786 0.000000 4 C 2.796585 2.432631 1.411793 0.000000 5 C 2.426036 2.810241 2.435775 1.400691 0.000000 6 C 1.399263 2.425998 2.796976 2.417692 1.396777 7 H 4.089597 2.709587 2.198123 3.440115 4.614847 8 H 1.088819 2.157964 3.404448 3.885185 3.410476 9 H 2.160146 1.089212 2.161701 3.422313 3.899428 10 C 3.811212 2.546398 1.503826 2.485009 3.780359 11 C 4.267732 3.761614 2.473059 1.479977 2.520281 12 H 3.411960 3.898241 3.423956 2.163431 1.088077 13 H 2.159454 3.411456 3.886335 3.404862 2.156166 14 H 4.864300 4.186448 2.839666 2.169414 3.296033 15 S 4.910230 4.209485 3.003716 2.634332 3.686496 16 O 4.533828 3.451138 2.380378 2.878335 4.139957 17 O 6.320376 5.569630 4.279139 3.842583 4.897352 18 H 4.532921 3.315988 2.188650 2.854868 4.207695 19 H 4.851394 4.603131 3.432566 2.180102 2.685505 6 7 8 9 10 6 C 0.000000 7 H 4.864446 0.000000 8 H 2.159190 4.782674 0.000000 9 H 3.412361 2.492735 2.485365 0.000000 10 C 4.289784 1.108016 4.692522 2.781660 0.000000 11 C 3.784263 3.874795 5.354523 4.631493 2.776620 12 H 2.159197 5.564928 4.308188 4.987395 4.645253 13 H 1.089568 5.933139 2.484399 4.309313 5.377048 14 H 4.509234 3.878557 5.941922 4.938089 2.794478 15 S 4.694601 3.589022 5.911137 4.860815 2.722873 16 O 4.810924 1.997361 5.432480 3.766408 1.436104 17 O 6.035255 4.531754 7.341129 6.170292 3.709597 18 H 4.886398 1.802697 5.446106 3.559814 1.105639 19 H 4.070214 4.971351 5.920737 5.557381 3.876974 11 12 13 14 15 11 C 0.000000 12 H 2.756255 0.000000 13 H 4.665657 2.484413 0.000000 14 H 1.105541 3.539608 5.422713 0.000000 15 S 1.851210 4.038339 5.592765 2.474468 0.000000 16 O 2.702604 4.844521 5.841490 2.970851 1.702267 17 O 2.640725 5.058578 6.903265 2.851780 1.457115 18 H 2.801450 4.954503 5.964930 2.379258 3.090415 19 H 1.102483 2.462913 4.763427 1.748658 2.450096 16 17 18 19 16 O 0.000000 17 O 2.638918 0.000000 18 H 2.084945 3.735005 0.000000 19 H 3.683587 2.929397 3.862122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207502 0.7339500 0.6050060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926872585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000438 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734018535658E-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=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-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=3.74D-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 0.000990603 0.000252768 0.001725410 2 6 -0.000186999 -0.000124024 -0.000453249 3 6 -0.000553375 -0.000408433 -0.001782288 4 6 0.000076651 -0.000548076 -0.001605268 5 6 0.000721976 -0.000211195 -0.000540287 6 6 0.001425612 0.000140656 0.001535842 7 1 -0.000025381 -0.000033722 -0.000137745 8 1 0.000105858 0.000045055 0.000310765 9 1 -0.000048046 -0.000007195 -0.000058598 10 6 -0.000324552 -0.000191708 -0.001109795 11 6 0.000359946 -0.001211169 -0.001183548 12 1 0.000073927 -0.000021712 -0.000071103 13 1 0.000172703 0.000049920 0.000268497 14 1 0.000085558 -0.000178901 -0.000064383 15 16 -0.000396446 -0.001265769 0.000170453 16 8 -0.002481633 0.000261547 0.001128230 17 8 -0.000158671 0.003533651 0.002094761 18 1 0.000103055 0.000021675 -0.000066613 19 1 0.000059214 -0.000103368 -0.000161081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533651 RMS 0.000907952 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 = 0.006384237 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18535 # 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 3.085532 0.255263 -0.484579 2 6 0 2.122120 1.194184 -0.102311 3 6 0 0.878757 0.760708 0.366204 4 6 0 0.617317 -0.620763 0.494651 5 6 0 1.601581 -1.555650 0.149931 6 6 0 2.824602 -1.113653 -0.360020 7 1 0 -0.054449 2.749928 0.315252 8 1 0 4.039943 0.591392 -0.886690 9 1 0 2.331238 2.258908 -0.197767 10 6 0 -0.274267 1.699578 0.591940 11 6 0 -0.760483 -1.026956 0.851081 12 1 0 1.407520 -2.620769 0.258592 13 1 0 3.577582 -1.839607 -0.665255 14 1 0 -1.074250 -0.673882 1.850849 15 16 0 -1.804513 -0.278696 -0.479495 16 8 0 -1.328471 1.348540 -0.316221 17 8 0 -3.183267 -0.487220 -0.056214 18 1 0 -0.656960 1.672521 1.629174 19 1 0 -0.921343 -2.117445 0.875730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418504 1.397626 0.000000 4 C 2.796141 2.432042 1.411847 0.000000 5 C 2.425721 2.810013 2.436137 1.400580 0.000000 6 C 1.399118 2.426110 2.797668 2.417749 1.396850 7 H 4.089323 2.707794 2.197832 3.441658 4.616034 8 H 1.088841 2.157928 3.404630 3.884816 3.410276 9 H 2.160049 1.089256 2.161566 3.421911 3.899250 10 C 3.812243 2.545600 1.503961 2.487644 3.782948 11 C 4.268478 3.761890 2.473450 1.479988 2.520015 12 H 3.411684 3.898047 3.424260 2.163370 1.088092 13 H 2.159453 3.411622 3.887056 3.405016 2.156325 14 H 4.860178 4.185844 2.841911 2.168754 3.291005 15 S 4.919114 4.210711 2.999251 2.632723 3.691648 16 O 4.550497 3.460659 2.383927 2.884746 4.151726 17 O 6.327133 5.565642 4.270339 3.842619 4.907016 18 H 4.525795 3.309098 2.187447 2.858334 4.208356 19 H 4.851313 4.602838 3.432746 2.180080 2.684688 6 7 8 9 10 6 C 0.000000 7 H 4.865407 0.000000 8 H 2.159077 4.782049 0.000000 9 H 3.412316 2.489135 2.484934 0.000000 10 C 4.292260 1.108201 4.693276 2.779415 0.000000 11 C 3.785117 3.879490 5.355649 4.632032 2.781645 12 H 2.159213 5.566413 4.308050 4.987260 4.648111 13 H 1.089567 5.934381 2.484465 4.309263 5.379881 14 H 4.503598 3.888512 5.937172 4.939174 2.803237 15 S 4.705330 3.587047 5.922882 4.860375 2.720881 16 O 4.828285 1.996441 5.451475 3.773098 1.435036 17 O 6.048074 4.517368 7.350364 6.162063 3.696548 18 H 4.882718 1.802836 5.436847 3.551182 1.105911 19 H 4.070231 4.975636 5.921004 5.557351 3.881869 11 12 13 14 15 11 C 0.000000 12 H 2.755271 0.000000 13 H 4.666742 2.484527 0.000000 14 H 1.105734 3.533389 5.415648 0.000000 15 S 1.849412 4.043172 5.606951 2.473855 0.000000 16 O 2.707062 4.855047 5.861354 2.975065 1.703283 17 O 2.642798 5.072126 6.921630 2.849506 1.457261 18 H 2.811284 4.957107 5.960771 2.393508 3.093641 19 H 1.102565 2.461260 4.763629 1.748745 2.449004 16 17 18 19 16 O 0.000000 17 O 2.622572 0.000000 18 H 2.083375 3.726559 0.000000 19 H 3.687757 2.939804 3.873166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298732 0.7325210 0.6033913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0492751974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738769644888E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-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 0.000946658 0.000276154 0.001506487 2 6 -0.000054348 -0.000104446 -0.000381805 3 6 -0.000349046 -0.000379632 -0.001502421 4 6 0.000123178 -0.000494369 -0.001430044 5 6 0.000759911 -0.000148748 -0.000415086 6 6 0.001345918 0.000170910 0.001420924 7 1 -0.000017015 -0.000033921 -0.000113577 8 1 0.000090876 0.000044373 0.000268205 9 1 -0.000036100 -0.000006737 -0.000051427 10 6 -0.000184532 -0.000240768 -0.000947247 11 6 0.000295759 -0.001010136 -0.001193467 12 1 0.000079117 -0.000015941 -0.000056189 13 1 0.000154027 0.000052203 0.000247319 14 1 0.000076648 -0.000159497 -0.000071003 15 16 -0.001161474 -0.000751804 0.000198107 16 8 -0.001829715 0.000091764 0.000798849 17 8 -0.000377052 0.002787071 0.001947097 18 1 0.000089076 0.000006871 -0.000061865 19 1 0.000048114 -0.000083348 -0.000162859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787071 RMS 0.000775878 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 = 0.007335758 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.45420 # 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 3.092826 0.257196 -0.473718 2 6 0 2.121909 1.193806 -0.104835 3 6 0 0.876493 0.757864 0.355573 4 6 0 0.618177 -0.624201 0.484182 5 6 0 1.607221 -1.556820 0.147226 6 6 0 2.834815 -1.112192 -0.349521 7 1 0 -0.055403 2.747390 0.305584 8 1 0 4.050891 0.595687 -0.865029 9 1 0 2.328317 2.258948 -0.201943 10 6 0 -0.275125 1.697622 0.585180 11 6 0 -0.758336 -1.034155 0.841716 12 1 0 1.414628 -2.622396 0.254129 13 1 0 3.593521 -1.836446 -0.644444 14 1 0 -1.068012 -0.687627 1.845270 15 16 0 -1.808461 -0.280239 -0.478985 16 8 0 -1.337634 1.348744 -0.312626 17 8 0 -3.186330 -0.473018 -0.045001 18 1 0 -0.649835 1.672773 1.625629 19 1 0 -0.917265 -2.125125 0.860654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418786 1.397528 0.000000 4 C 2.796126 2.431728 1.411868 0.000000 5 C 2.425541 2.809695 2.436213 1.400545 0.000000 6 C 1.399006 2.426053 2.798088 2.417991 1.396940 7 H 4.088977 2.706060 2.197531 3.442852 4.616885 8 H 1.088847 2.157918 3.404846 3.884845 3.410201 9 H 2.159942 1.089294 2.161451 3.421680 3.898973 10 C 3.813028 2.544744 1.504024 2.489789 3.785026 11 C 4.269591 3.762391 2.473931 1.480095 2.520189 12 H 3.411475 3.897756 3.424330 2.163341 1.088105 13 H 2.159439 3.411634 3.887508 3.405291 2.156460 14 H 4.856230 4.185487 2.844247 2.167906 3.285684 15 S 4.930667 4.214334 2.997186 2.633358 3.699822 16 O 4.565786 3.469240 2.387046 2.890089 4.162444 17 O 6.335993 5.564107 4.264042 3.844108 4.918303 18 H 4.518697 3.302496 2.186270 2.861266 4.208354 19 H 4.851477 4.602614 3.432826 2.179928 2.684208 6 7 8 9 10 6 C 0.000000 7 H 4.866097 0.000000 8 H 2.159037 4.781403 0.000000 9 H 3.412171 2.485615 2.484629 0.000000 10 C 4.294234 1.108361 4.693802 2.777150 0.000000 11 C 3.786274 3.883508 5.357054 4.632621 2.786020 12 H 2.159176 5.567607 4.307953 4.987018 4.650528 13 H 1.089567 5.935381 2.484576 4.309153 5.382195 14 H 4.497713 3.898122 5.932604 4.940490 2.811745 15 S 4.718996 3.585429 5.937026 4.861806 2.719467 16 O 4.844265 1.995623 5.468861 3.778878 1.434119 17 O 6.062629 4.505179 7.361517 6.156265 3.685637 18 H 4.878528 1.802962 5.427735 3.543023 1.106146 19 H 4.070462 4.979188 5.921433 5.557248 3.886080 11 12 13 14 15 11 C 0.000000 12 H 2.754912 0.000000 13 H 4.668083 2.484497 0.000000 14 H 1.105939 3.526835 5.408174 0.000000 15 S 1.848081 4.051105 5.624105 2.473133 0.000000 16 O 2.710406 4.864783 5.879781 2.979265 1.703802 17 O 2.645051 5.087054 6.941516 2.847183 1.457404 18 H 2.820239 4.958981 5.955998 2.407198 3.096138 19 H 1.102648 2.460259 4.764015 1.748883 2.447951 16 17 18 19 16 O 0.000000 17 O 2.609236 0.000000 18 H 2.082041 3.718767 0.000000 19 H 3.690672 2.949293 3.883391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397115 0.7305896 0.6014658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9866136740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742891648740E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-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 0.000883301 0.000277083 0.001322583 2 6 0.000047756 -0.000085611 -0.000292805 3 6 -0.000199566 -0.000338564 -0.001267203 4 6 0.000144314 -0.000434025 -0.001288738 5 6 0.000749118 -0.000098260 -0.000317096 6 6 0.001236589 0.000180718 0.001307984 7 1 -0.000010294 -0.000031280 -0.000093125 8 1 0.000078429 0.000041753 0.000231194 9 1 -0.000024260 -0.000005891 -0.000039955 10 6 -0.000084291 -0.000256359 -0.000813484 11 6 0.000238864 -0.000855968 -0.001202169 12 1 0.000078517 -0.000011081 -0.000043444 13 1 0.000134233 0.000052318 0.000226792 14 1 0.000067951 -0.000147284 -0.000077635 15 16 -0.001652562 -0.000361703 0.000203725 16 8 -0.001308042 -0.000004201 0.000493903 17 8 -0.000494217 0.002148407 0.001871946 18 1 0.000074477 -0.000003457 -0.000056203 19 1 0.000039681 -0.000066595 -0.000166268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148407 RMS 0.000684363 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 = 0.008112142 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.72306 # 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 3.100466 0.259329 -0.462894 2 6 0 2.122434 1.193529 -0.106892 3 6 0 0.875006 0.755039 0.345459 4 6 0 0.619237 -0.627534 0.473516 5 6 0 1.613340 -1.557781 0.144891 6 6 0 2.845333 -1.110512 -0.338665 7 1 0 -0.055913 2.744728 0.296677 8 1 0 4.061847 0.600135 -0.843913 9 1 0 2.326177 2.259087 -0.205391 10 6 0 -0.275429 1.695388 0.578567 11 6 0 -0.756350 -1.041097 0.831113 12 1 0 1.422366 -2.623816 0.250212 13 1 0 3.609619 -1.833079 -0.623122 14 1 0 -1.061923 -0.701977 1.838681 15 16 0 -1.814175 -0.280891 -0.478435 16 8 0 -1.344965 1.348497 -0.310411 17 8 0 -3.190195 -0.460732 -0.032679 18 1 0 -0.643191 1.672155 1.621736 19 1 0 -0.913424 -2.132527 0.843370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398576 0.000000 3 C 2.419056 1.397487 0.000000 4 C 2.796406 2.431614 1.411852 0.000000 5 C 2.425456 2.809320 2.436083 1.400569 0.000000 6 C 1.398925 2.425883 2.798302 2.418348 1.397026 7 H 4.088628 2.704492 2.197237 3.443726 4.617469 8 H 1.088842 2.157925 3.405078 3.885146 3.410208 9 H 2.159829 1.089324 2.161364 3.421570 3.898630 10 C 3.813604 2.543907 1.504027 2.491472 3.786638 11 C 4.270901 3.763084 2.474528 1.480253 2.520574 12 H 3.411314 3.897402 3.424228 2.163336 1.088115 13 H 2.159417 3.411535 3.887751 3.405633 2.156563 14 H 4.852509 4.185490 2.846806 2.166914 3.279993 15 S 4.944267 4.220053 2.997273 2.635880 3.710369 16 O 4.579453 3.476821 2.389692 2.894361 4.171968 17 O 6.346336 5.564720 4.259923 3.846534 4.930415 18 H 4.511843 3.296349 2.185156 2.863687 4.207789 19 H 4.851661 4.602400 3.432847 2.179643 2.683793 6 7 8 9 10 6 C 0.000000 7 H 4.866596 0.000000 8 H 2.159050 4.780813 0.000000 9 H 3.411962 2.482392 2.484428 0.000000 10 C 4.295759 1.108496 4.694144 2.775014 0.000000 11 C 3.787522 3.886992 5.358580 4.633307 2.789877 12 H 2.159097 5.568548 4.307880 4.986701 4.652510 13 H 1.089565 5.936199 2.484711 4.309007 5.384026 14 H 4.491590 3.907635 5.928307 4.942202 2.820252 15 S 4.734851 3.584223 5.952933 4.865034 2.718579 16 O 4.858613 1.994911 5.484367 3.783845 1.433360 17 O 6.078111 4.495239 7.373985 6.152854 3.676729 18 H 4.874034 1.803078 5.419043 3.535538 1.106341 19 H 4.070623 4.982150 5.921798 5.557085 3.889742 11 12 13 14 15 11 C 0.000000 12 H 2.754859 0.000000 13 H 4.669446 2.484362 0.000000 14 H 1.106151 3.519714 5.400293 0.000000 15 S 1.847112 4.061455 5.643382 2.472291 0.000000 16 O 2.712877 4.873570 5.896449 2.983815 1.703906 17 O 2.646991 5.102419 6.961999 2.844245 1.457557 18 H 2.828361 4.960138 5.950835 2.420518 3.097791 19 H 1.102743 2.459495 4.764261 1.749048 2.446850 16 17 18 19 16 O 0.000000 17 O 2.599100 0.000000 18 H 2.080969 3.711270 0.000000 19 H 3.692555 2.957371 3.892876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498876 0.7283092 0.5993277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9097058700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746542581268E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.84D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811593 0.000263710 0.001177140 2 6 0.000117399 -0.000068827 -0.000199667 3 6 -0.000097737 -0.000293962 -0.001070458 4 6 0.000150559 -0.000374677 -0.001166123 5 6 0.000706136 -0.000060788 -0.000249299 6 6 0.001113466 0.000176819 0.001194132 7 1 -0.000005593 -0.000027465 -0.000076851 8 1 0.000068504 0.000038136 0.000201287 9 1 -0.000014255 -0.000004706 -0.000027402 10 6 -0.000022788 -0.000252361 -0.000709817 11 6 0.000192194 -0.000737822 -0.001198784 12 1 0.000073889 -0.000007353 -0.000034538 13 1 0.000115377 0.000050342 0.000205820 14 1 0.000059506 -0.000138729 -0.000083440 15 16 -0.001920112 -0.000085190 0.000186981 16 8 -0.000916629 -0.000055994 0.000226198 17 8 -0.000524813 0.001641259 0.001843849 18 1 0.000059814 -0.000010116 -0.000050614 19 1 0.000033488 -0.000052275 -0.000168414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920112 RMS 0.000620765 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 = 0.008700837 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 6.99200 # 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 3.108210 0.261557 -0.452135 2 6 0 2.123580 1.193351 -0.108301 3 6 0 0.874139 0.752341 0.335994 4 6 0 0.620408 -0.630672 0.462818 5 6 0 1.619619 -1.558551 0.142815 6 6 0 2.855785 -1.108717 -0.327742 7 1 0 -0.056099 2.742075 0.288533 8 1 0 4.072610 0.604575 -0.823383 9 1 0 2.324854 2.259309 -0.207792 10 6 0 -0.275372 1.693018 0.572097 11 6 0 -0.754535 -1.047773 0.819476 12 1 0 1.430274 -2.625030 0.246661 13 1 0 3.625365 -1.829643 -0.601876 14 1 0 -1.056170 -0.716881 1.831197 15 16 0 -1.821188 -0.280792 -0.477920 16 8 0 -1.350610 1.347943 -0.309702 17 8 0 -3.194419 -0.450313 -0.019151 18 1 0 -0.637353 1.670840 1.617476 19 1 0 -0.909812 -2.139632 0.824155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398556 0.000000 3 C 2.419316 1.397494 0.000000 4 C 2.796850 2.431617 1.411803 0.000000 5 C 2.425420 2.808914 2.435833 1.400637 0.000000 6 C 1.398872 2.425653 2.798393 2.418764 1.397097 7 H 4.088327 2.703151 2.196961 3.444337 4.617862 8 H 1.088831 2.157943 3.405320 3.885594 3.410251 9 H 2.159714 1.089347 2.161303 3.421527 3.898248 10 C 3.814022 2.543143 1.503992 2.492769 3.787872 11 C 4.272252 3.763901 2.475226 1.480421 2.520986 12 H 3.411183 3.897012 3.424019 2.163348 1.088124 13 H 2.159396 3.411373 3.887865 3.406006 2.156635 14 H 4.849021 4.185862 2.849620 2.165826 3.273971 15 S 4.959210 4.227399 2.999100 2.639847 3.722516 16 O 4.591470 3.483455 2.391897 2.897691 4.180279 17 O 6.357465 5.566928 4.257425 3.849380 4.942608 18 H 4.505398 3.290753 2.184135 2.865686 4.206841 19 H 4.851713 4.602142 3.432825 2.179242 2.683263 6 7 8 9 10 6 C 0.000000 7 H 4.866977 0.000000 8 H 2.159095 4.780325 0.000000 9 H 3.411726 2.479585 2.484300 0.000000 10 C 4.296926 1.108607 4.694360 2.773101 0.000000 11 C 3.788697 3.890072 5.360090 4.634081 2.793337 12 H 2.158987 5.569280 4.307816 4.986339 4.654104 13 H 1.089559 5.936887 2.484856 4.308847 5.385454 14 H 4.485302 3.917183 5.924307 4.944341 2.828885 15 S 4.752061 3.583394 5.969930 4.869779 2.718090 16 O 4.871269 1.994304 5.497979 3.788141 1.432754 17 O 6.093741 4.487211 7.387102 6.151424 3.669371 18 H 4.869478 1.803188 5.410958 3.528820 1.106498 19 H 4.070549 4.984654 5.921957 5.556857 3.892975 11 12 13 14 15 11 C 0.000000 12 H 2.754859 0.000000 13 H 4.670663 2.484166 0.000000 14 H 1.106369 3.512006 5.392110 0.000000 15 S 1.846414 4.073386 5.663854 2.471325 0.000000 16 O 2.714738 4.881329 5.911239 2.988920 1.703678 17 O 2.648261 5.117405 6.982233 2.840239 1.457728 18 H 2.835735 4.960718 5.945559 2.433577 3.098551 19 H 1.102855 2.458681 4.764188 1.749221 2.445668 16 17 18 19 16 O 0.000000 17 O 2.591868 0.000000 18 H 2.080147 3.703569 0.000000 19 H 3.693658 2.963847 3.901703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600861 0.7258401 0.5970849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8247091691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000518 -0.000208 -0.000056 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749838698128E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-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 0.000738275 0.000244615 0.001065326 2 6 0.000158945 -0.000053986 -0.000110429 3 6 -0.000033079 -0.000251812 -0.000907010 4 6 0.000147342 -0.000321059 -0.001057181 5 6 0.000646000 -0.000034781 -0.000208756 6 6 0.000988770 0.000166406 0.001081083 7 1 -0.000002699 -0.000023589 -0.000064448 8 1 0.000060323 0.000034304 0.000178186 9 1 -0.000006653 -0.000003357 -0.000015293 10 6 0.000008261 -0.000238336 -0.000632450 11 6 0.000155237 -0.000646875 -0.001179029 12 1 0.000067149 -0.000004707 -0.000029482 13 1 0.000098696 0.000046862 0.000184705 14 1 0.000051712 -0.000131677 -0.000087625 15 16 -0.002027059 0.000093534 0.000160313 16 8 -0.000632732 -0.000085764 0.000000640 17 8 -0.000493410 0.001264345 0.001835268 18 1 0.000045926 -0.000013963 -0.000045916 19 1 0.000028995 -0.000040161 -0.000167900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027059 RMS 0.000573579 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 = 0.009187256 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26104 # 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 3.115878 0.263815 -0.441414 2 6 0 2.125198 1.193267 -0.108957 3 6 0 0.873715 0.749824 0.327234 4 6 0 0.621623 -0.633579 0.452218 5 6 0 1.625815 -1.559162 0.140847 6 6 0 2.865911 -1.106875 -0.316991 7 1 0 -0.056100 2.739505 0.281041 8 1 0 4.083056 0.608932 -0.803331 9 1 0 2.324269 2.259609 -0.208971 10 6 0 -0.275142 1.690608 0.565725 11 6 0 -0.752878 -1.054202 0.807064 12 1 0 1.438009 -2.626066 0.243208 13 1 0 3.640422 -1.826219 -0.581183 14 1 0 -1.050845 -0.732220 1.822980 15 16 0 -1.829055 -0.280137 -0.477480 16 8 0 -1.354811 1.347157 -0.310512 17 8 0 -3.198626 -0.441462 -0.004432 18 1 0 -0.632532 1.669019 1.612828 19 1 0 -0.906398 -2.146440 0.803433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398519 0.000000 3 C 2.419570 1.397539 0.000000 4 C 2.797357 2.431671 1.411728 0.000000 5 C 2.425399 2.808497 2.435531 1.400735 0.000000 6 C 1.398841 2.425405 2.798428 2.419199 1.397146 7 H 4.088083 2.702038 2.196707 3.444750 4.618120 8 H 1.088817 2.157964 3.405568 3.886098 3.410298 9 H 2.159599 1.089365 2.161266 3.421507 3.897848 10 C 3.814326 2.542475 1.503937 2.493776 3.788821 11 C 4.273540 3.764776 2.475995 1.480571 2.521312 12 H 3.411065 3.896608 3.423758 2.163371 1.088133 13 H 2.159381 3.411187 3.887915 3.406385 2.156684 14 H 4.845736 4.186542 2.852656 2.164687 3.267709 15 S 4.974892 4.235900 3.002224 2.644822 3.735554 16 O 4.601937 3.489236 2.393711 2.900235 4.187427 17 O 6.368778 5.570132 4.255952 3.852238 4.954351 18 H 4.499454 3.285721 2.183221 2.867382 4.205712 19 H 4.851565 4.601813 3.432771 2.178749 2.682540 6 7 8 9 10 6 C 0.000000 7 H 4.867281 0.000000 8 H 2.159158 4.779939 0.000000 9 H 3.411489 2.477210 2.484216 0.000000 10 C 4.297827 1.108697 4.694489 2.771435 0.000000 11 C 3.789711 3.892867 5.361497 4.634922 2.796509 12 H 2.158858 5.569842 4.307752 4.985954 4.655382 13 H 1.089550 5.937469 2.485002 4.308688 5.386568 14 H 4.478932 3.926827 5.920570 4.946844 2.837693 15 S 4.769902 3.582871 5.987460 4.875706 2.717860 16 O 4.882295 1.993795 5.509831 3.791900 1.432283 17 O 6.108935 4.480571 7.400302 6.151422 3.662999 18 H 4.865069 1.803294 5.403553 3.522843 1.106624 19 H 4.070180 4.986819 5.921859 5.556567 3.895887 11 12 13 14 15 11 C 0.000000 12 H 2.754755 0.000000 13 H 4.671651 2.483948 0.000000 14 H 1.106591 3.503817 5.383756 0.000000 15 S 1.845910 4.086133 5.684743 2.470244 0.000000 16 O 2.716215 4.888041 5.924182 2.994660 1.703195 17 O 2.648709 5.131492 7.001626 2.834949 1.457918 18 H 2.842476 4.960923 5.940413 2.446446 3.098429 19 H 1.102981 2.457669 4.763746 1.749389 2.444406 16 17 18 19 16 O 0.000000 17 O 2.586986 0.000000 18 H 2.079547 3.695199 0.000000 19 H 3.694207 2.968822 3.909969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701010 0.7233142 0.5948285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7372765149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752857754914E-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=7.96D-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 0.000667307 0.000225511 0.000979071 2 6 0.000179382 -0.000040636 -0.000029128 3 6 0.000005561 -0.000214870 -0.000771190 4 6 0.000138309 -0.000275050 -0.000960169 5 6 0.000580013 -0.000017312 -0.000189529 6 6 0.000870319 0.000154572 0.000971610 7 1 -0.000001194 -0.000020199 -0.000055234 8 1 0.000053190 0.000030745 0.000160598 9 1 -0.000001316 -0.000002025 -0.000004244 10 6 0.000018828 -0.000220393 -0.000575289 11 6 0.000126364 -0.000576075 -0.001143554 12 1 0.000059769 -0.000002908 -0.000027517 13 1 0.000084485 0.000042666 0.000164177 14 1 0.000044915 -0.000125112 -0.000089870 15 16 -0.002031158 0.000194806 0.000135773 16 8 -0.000427777 -0.000107063 -0.000184436 17 8 -0.000426120 0.000999336 0.001825937 18 1 0.000033400 -0.000015812 -0.000042422 19 1 0.000025722 -0.000030184 -0.000164586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031158 RMS 0.000535349 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 = 0.009667260 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53016 # 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 3.123354 0.266086 -0.430685 2 6 0 2.127146 1.193281 -0.108813 3 6 0 0.873587 0.747499 0.319182 4 6 0 0.622831 -0.636262 0.441794 5 6 0 1.631777 -1.559645 0.138838 6 6 0 2.875563 -1.105016 -0.306584 7 1 0 -0.056030 2.737043 0.274042 8 1 0 4.093125 0.613198 -0.783599 9 1 0 2.324293 2.259991 -0.208845 10 6 0 -0.274886 1.688213 0.559394 11 6 0 -0.751361 -1.060421 0.794125 12 1 0 1.445366 -2.626955 0.239583 13 1 0 3.654613 -1.822835 -0.561367 14 1 0 -1.045961 -0.747870 1.814207 15 16 0 -1.837429 -0.279125 -0.477114 16 8 0 -1.357804 1.346155 -0.312783 17 8 0 -3.202561 -0.433771 0.011382 18 1 0 -0.628834 1.666862 1.607774 19 1 0 -0.903144 -2.152975 0.781636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398471 0.000000 3 C 2.419816 1.397610 0.000000 4 C 2.797867 2.431740 1.411633 0.000000 5 C 2.425376 2.808081 2.435219 1.400853 0.000000 6 C 1.398829 2.425162 2.798448 2.419628 1.397173 7 H 4.087878 2.701118 2.196476 3.445022 4.618278 8 H 1.088802 2.157985 3.405816 3.886602 3.410332 9 H 2.159484 1.089378 2.161248 3.421489 3.897446 10 C 3.814543 2.541893 1.503873 2.494577 3.789567 11 C 4.274716 3.765671 2.476813 1.480694 2.521502 12 H 3.410951 3.896204 3.423480 2.163403 1.088141 13 H 2.159376 3.410999 3.887942 3.406756 2.156715 14 H 4.842607 4.187444 2.855853 2.163526 3.261307 15 S 4.990870 4.245172 3.006269 2.650438 3.748936 16 O 4.610989 3.494260 2.395177 2.902116 4.193474 17 O 6.379845 5.573825 4.255011 3.854852 4.965346 18 H 4.494041 3.281216 2.182422 2.868895 4.204579 19 H 4.851213 4.601412 3.432694 2.178190 2.681615 6 7 8 9 10 6 C 0.000000 7 H 4.867523 0.000000 8 H 2.159227 4.779623 0.000000 9 H 3.411265 2.475216 2.484156 0.000000 10 C 4.298533 1.108768 4.694551 2.769992 0.000000 11 C 3.790532 3.895472 5.362766 4.635811 2.799486 12 H 2.158718 5.570265 4.307682 4.985564 4.656418 13 H 1.089539 5.937951 2.485143 4.308537 5.387442 14 H 4.472546 3.936584 5.917035 4.949605 2.846685 15 S 4.787847 3.582581 6.005135 4.882521 2.717777 16 O 4.891797 1.993376 5.520101 3.795226 1.431925 17 O 6.123338 4.474786 7.413175 6.152315 3.657105 18 H 4.860954 1.803395 5.396829 3.517509 1.106723 19 H 4.069530 4.988740 5.921518 5.556229 3.898567 11 12 13 14 15 11 C 0.000000 12 H 2.754479 0.000000 13 H 4.672391 2.483728 0.000000 14 H 1.106817 3.495299 5.375342 0.000000 15 S 1.845540 4.099111 5.705495 2.469068 0.000000 16 O 2.717467 4.893718 5.935370 3.001046 1.702521 17 O 2.648350 5.144449 7.019856 2.828384 1.458125 18 H 2.848704 4.960960 5.935577 2.459175 3.097471 19 H 1.103117 2.456416 4.762961 1.749548 2.443083 16 17 18 19 16 O 0.000000 17 O 2.583863 0.000000 18 H 2.079133 3.685811 0.000000 19 H 3.694371 2.972587 3.917768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798239 0.7208221 0.5926226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6516394045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000469 -0.000211 -0.000092 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755650277039E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=9.18D-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 0.000600885 0.000209025 0.000910661 2 6 0.000185514 -0.000028480 0.000042695 3 6 0.000027368 -0.000183735 -0.000657497 4 6 0.000126226 -0.000236529 -0.000873827 5 6 0.000515333 -0.000005576 -0.000185116 6 6 0.000762111 0.000143929 0.000867897 7 1 -0.000000647 -0.000017445 -0.000048447 8 1 0.000046728 0.000027659 0.000147043 9 1 0.000002180 -0.000000829 0.000005550 10 6 0.000017238 -0.000202101 -0.000532324 11 6 0.000103827 -0.000519948 -0.001095686 12 1 0.000052644 -0.000001664 -0.000027694 13 1 0.000072553 0.000038378 0.000144828 14 1 0.000039240 -0.000118680 -0.000090317 15 16 -0.001975578 0.000239543 0.000119763 16 8 -0.000277618 -0.000126648 -0.000333884 17 8 -0.000343757 0.000821616 0.001805385 18 1 0.000022462 -0.000016356 -0.000040039 19 1 0.000023294 -0.000022160 -0.000158989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975578 RMS 0.000502223 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 = 0.010201003 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79932 # 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 3.130570 0.268373 -0.419910 2 6 0 2.129308 1.193395 -0.107856 3 6 0 0.873641 0.745359 0.311815 4 6 0 0.624001 -0.638742 0.431586 5 6 0 1.637424 -1.560021 0.136665 6 6 0 2.884672 -1.103145 -0.296634 7 1 0 -0.055977 2.734686 0.267387 8 1 0 4.102789 0.617401 -0.764044 9 1 0 2.324792 2.260468 -0.207394 10 6 0 -0.274706 1.685857 0.553055 11 6 0 -0.749962 -1.066472 0.780875 12 1 0 1.452248 -2.627728 0.235565 13 1 0 3.667876 -1.819487 -0.542629 14 1 0 -1.041478 -0.763724 1.805040 15 16 0 -1.846067 -0.277928 -0.476795 16 8 0 -1.359785 1.344918 -0.316431 17 8 0 -3.206077 -0.426842 0.028145 18 1 0 -0.626287 1.664502 1.602310 19 1 0 -0.900008 -2.159265 0.759147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398416 0.000000 3 C 2.420055 1.397698 0.000000 4 C 2.798355 2.431804 1.411524 0.000000 5 C 2.425343 2.807675 2.434917 1.400985 0.000000 6 C 1.398830 2.424934 2.798467 2.420042 1.397180 7 H 4.087684 2.700344 2.196267 3.445193 4.618356 8 H 1.088788 2.158003 3.406060 3.887080 3.410348 9 H 2.159370 1.089388 2.161244 3.421462 3.897049 10 C 3.814686 2.541379 1.503807 2.495234 3.790165 11 C 4.275772 3.766568 2.477667 1.480787 2.521549 12 H 3.410838 3.895809 3.423202 2.163441 1.088149 13 H 2.159379 3.410817 3.887963 3.407114 2.156733 14 H 4.839588 4.188481 2.859149 2.162364 3.254855 15 S 5.006855 4.254939 3.010952 2.656423 3.762287 16 O 4.618760 3.498604 2.396321 2.903420 4.198479 17 O 6.390396 5.577633 4.254247 3.857093 4.975477 18 H 4.489156 3.277181 2.181739 2.870322 4.203576 19 H 4.850687 4.600954 3.432605 2.177588 2.680511 6 7 8 9 10 6 C 0.000000 7 H 4.867698 0.000000 8 H 2.159296 4.779339 0.000000 9 H 3.411058 2.473533 2.484109 0.000000 10 C 4.299090 1.108824 4.694551 2.768728 0.000000 11 C 3.791165 3.897960 5.363897 4.636736 2.802336 12 H 2.158571 5.570569 4.307604 4.985178 4.657272 13 H 1.089527 5.938325 2.485276 4.308397 5.388127 14 H 4.466194 3.946450 5.913644 4.952515 2.855846 15 S 4.805552 3.582467 6.022708 4.890000 2.717759 16 O 4.899879 1.993042 5.528956 3.798188 1.431656 17 O 6.136781 4.469410 7.425464 6.153668 3.651296 18 H 4.857230 1.803488 5.390752 3.512702 1.106798 19 H 4.068644 4.990488 5.920977 5.555860 3.901082 11 12 13 14 15 11 C 0.000000 12 H 2.754017 0.000000 13 H 4.672899 2.483516 0.000000 14 H 1.107047 3.486607 5.366955 0.000000 15 S 1.845260 4.111921 5.725758 2.467820 0.000000 16 O 2.718596 4.898381 5.944914 3.008044 1.701709 17 O 2.647306 5.156249 7.036794 2.820697 1.458344 18 H 2.854517 4.961001 5.931170 2.471794 3.095735 19 H 1.103260 2.454934 4.761894 1.749697 2.441723 16 17 18 19 16 O 0.000000 17 O 2.581987 0.000000 18 H 2.078875 3.675191 0.000000 19 H 3.694260 2.975500 3.925180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892101 0.7184177 0.5905073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5705312167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000437 -0.000209 -0.000108 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758250316236E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-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=2.64D-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 0.000540033 0.000195554 0.000854187 2 6 0.000182503 -0.000017380 0.000104835 3 6 0.000038889 -0.000157883 -0.000561423 4 6 0.000113057 -0.000204614 -0.000796904 5 6 0.000455595 0.000002535 -0.000189767 6 6 0.000665687 0.000135434 0.000771300 7 1 -0.000000720 -0.000015292 -0.000043406 8 1 0.000040801 0.000025052 0.000136269 9 1 0.000004283 0.000000165 0.000014061 10 6 0.000009191 -0.000185248 -0.000498838 11 6 0.000086092 -0.000474441 -0.001039584 12 1 0.000046214 -0.000000738 -0.000029158 13 1 0.000062570 0.000034353 0.000126985 14 1 0.000034628 -0.000112311 -0.000089329 15 16 -0.001888675 0.000246237 0.000113515 16 8 -0.000165115 -0.000146953 -0.000453078 17 8 -0.000259580 0.000707450 0.001770675 18 1 0.000013113 -0.000016119 -0.000038516 19 1 0.000021434 -0.000015800 -0.000151824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888675 RMS 0.000472483 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 = 0.010800538 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06852 # 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 3.137491 0.270693 -0.409064 2 6 0 2.131594 1.193613 -0.106100 3 6 0 0.873801 0.743383 0.305104 4 6 0 0.625113 -0.641047 0.421617 5 6 0 1.642722 -1.560308 0.134238 6 6 0 2.893216 -1.101253 -0.287209 7 1 0 -0.056004 2.732421 0.260954 8 1 0 4.112041 0.621577 -0.744569 9 1 0 2.325648 2.261048 -0.204631 10 6 0 -0.274665 1.683547 0.546672 11 6 0 -0.748661 -1.072388 0.767486 12 1 0 1.458626 -2.628404 0.230996 13 1 0 3.680213 -1.816161 -0.525084 14 1 0 -1.037338 -0.779693 1.795619 15 16 0 -1.854806 -0.276681 -0.476489 16 8 0 -1.360904 1.343415 -0.321357 17 8 0 -3.209101 -0.420334 0.045695 18 1 0 -0.624876 1.662033 1.596441 19 1 0 -0.896955 -2.165337 0.736271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398355 0.000000 3 C 2.420282 1.397798 0.000000 4 C 2.798811 2.431861 1.411407 0.000000 5 C 2.425299 2.807283 2.434630 1.401126 0.000000 6 C 1.398841 2.424722 2.798492 2.420437 1.397170 7 H 4.087474 2.699675 2.196078 3.445290 4.618360 8 H 1.088774 2.158016 3.406295 3.887528 3.410346 9 H 2.159259 1.089396 2.161249 3.421427 3.896663 10 C 3.814761 2.540912 1.503741 2.495792 3.790655 11 C 4.276718 3.767464 2.478549 1.480857 2.521464 12 H 3.410723 3.895425 3.422932 2.163485 1.088156 13 H 2.159389 3.410645 3.887984 3.407457 2.156742 14 H 4.836645 4.189583 2.862490 2.161214 3.248425 15 S 5.022668 4.265013 3.016076 2.662584 3.775365 16 O 4.625363 3.502331 2.397164 2.904198 4.202492 17 O 6.400278 5.581299 4.253425 3.858916 4.984733 18 H 4.484784 3.273559 2.181169 2.871735 4.202798 19 H 4.850030 4.600462 3.432512 2.176961 2.679266 6 7 8 9 10 6 C 0.000000 7 H 4.867796 0.000000 8 H 2.159365 4.779052 0.000000 9 H 3.410869 2.472090 2.484069 0.000000 10 C 4.299528 1.108867 4.694494 2.767597 0.000000 11 C 3.791633 3.900375 5.364909 4.637692 2.805104 12 H 2.158420 5.570768 4.307518 4.984802 4.657990 13 H 1.089514 5.938583 2.485400 4.308267 5.388661 14 H 4.459913 3.956407 5.910348 4.955480 2.865150 15 S 4.822806 3.582486 6.040032 4.897976 2.717755 16 O 4.906639 1.992784 5.536540 3.800834 1.431460 17 O 6.149207 4.464104 7.437016 6.155154 3.645299 18 H 4.853953 1.803572 5.385281 3.508314 1.106853 19 H 4.067577 4.992110 5.920289 5.555480 3.903473 11 12 13 14 15 11 C 0.000000 12 H 2.753384 0.000000 13 H 4.673206 2.483313 0.000000 14 H 1.107277 3.477875 5.358657 0.000000 15 S 1.845041 4.124314 5.745327 2.466526 0.000000 16 O 2.719655 4.902060 5.952922 3.015604 1.700799 17 O 2.645736 5.166970 7.052430 2.812104 1.458571 18 H 2.859991 4.961176 5.927266 2.484315 3.093279 19 H 1.103406 2.453262 4.760610 1.749839 2.440346 16 17 18 19 16 O 0.000000 17 O 2.580964 0.000000 18 H 2.078750 3.663234 0.000000 19 H 3.693937 2.977910 3.932262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982484 0.7161294 0.5885050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4955173455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760682597590E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000484922 0.000184727 0.000805611 2 6 0.000174092 -0.000007422 0.000157565 3 6 0.000044090 -0.000136618 -0.000479544 4 6 0.000099973 -0.000178003 -0.000728200 5 6 0.000402407 0.000008308 -0.000199076 6 6 0.000580929 0.000128937 0.000682580 7 1 -0.000001157 -0.000013641 -0.000039591 8 1 0.000035358 0.000022839 0.000127369 9 1 0.000005384 0.000000932 0.000021347 10 6 -0.000001780 -0.000170484 -0.000471569 11 6 0.000071916 -0.000436669 -0.000979173 12 1 0.000040632 0.000000041 -0.000031224 13 1 0.000054231 0.000030734 0.000110788 14 1 0.000030910 -0.000106062 -0.000087299 15 16 -0.001787478 0.000229548 0.000115261 16 8 -0.000079172 -0.000168079 -0.000546599 17 8 -0.000180453 0.000637167 0.001723135 18 1 0.000005242 -0.000015457 -0.000037611 19 1 0.000019953 -0.000010797 -0.000143769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787478 RMS 0.000445396 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 = 0.011451093 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33774 # 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 3.144102 0.273057 -0.398143 2 6 0 2.133940 1.193936 -0.103573 3 6 0 0.874014 0.741553 0.299014 4 6 0 0.626156 -0.643203 0.411898 5 6 0 1.647667 -1.560513 0.131504 6 6 0 2.901203 -1.099334 -0.278351 7 1 0 -0.056152 2.730228 0.254649 8 1 0 4.120878 0.625756 -0.725117 9 1 0 2.326759 2.261739 -0.200600 10 6 0 -0.274800 1.681279 0.540226 11 6 0 -0.747444 -1.078198 0.754088 12 1 0 1.464513 -2.629001 0.225781 13 1 0 3.691657 -1.812841 -0.508788 14 1 0 -1.033481 -0.795705 1.786055 15 16 0 -1.863539 -0.275483 -0.476162 16 8 0 -1.361280 1.341616 -0.327456 17 8 0 -3.211607 -0.413985 0.063873 18 1 0 -0.624556 1.659522 1.590180 19 1 0 -0.893957 -2.171216 0.713246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.420498 1.397905 0.000000 4 C 2.799241 2.431913 1.411285 0.000000 5 C 2.425247 2.806905 2.434359 1.401272 0.000000 6 C 1.398859 2.424526 2.798519 2.420813 1.397147 7 H 4.087230 2.699077 2.195907 3.445331 4.618292 8 H 1.088761 2.158025 3.406520 3.887948 3.410329 9 H 2.159150 1.089402 2.161261 3.421387 3.896289 10 C 3.814775 2.540473 1.503676 2.496279 3.791062 11 C 4.277575 3.768361 2.479457 1.480909 2.521269 12 H 3.410608 3.895055 3.422672 2.163533 1.088164 13 H 2.159405 3.410483 3.888005 3.407787 2.156742 14 H 4.833753 4.190694 2.865832 2.160084 3.242072 15 S 5.038199 4.275260 3.021499 2.668792 3.788025 16 O 4.630904 3.505494 2.397724 2.904488 4.205563 17 O 6.409408 5.584650 4.252394 3.860322 4.993160 18 H 4.480904 3.270301 2.180709 2.873182 4.202305 19 H 4.849286 4.599957 3.432424 2.176322 2.677917 6 7 8 9 10 6 C 0.000000 7 H 4.867810 0.000000 8 H 2.159431 4.778737 0.000000 9 H 3.410695 2.470830 2.484033 0.000000 10 C 4.299868 1.108897 4.694380 2.766562 0.000000 11 C 3.791965 3.902746 5.365824 4.638677 2.807818 12 H 2.158266 5.570870 4.307427 4.984437 4.658605 13 H 1.089501 5.938719 2.485515 4.308147 5.389071 14 H 4.453730 3.966431 5.907111 4.958425 2.874568 15 S 4.839486 3.582601 6.057017 4.906325 2.717730 16 O 4.912169 1.992598 5.542981 3.803202 1.431322 17 O 6.160622 4.458628 7.447744 6.156536 3.638939 18 H 4.851152 1.803645 5.380374 3.504257 1.106891 19 H 4.066379 4.993634 5.919503 5.555107 3.905766 11 12 13 14 15 11 C 0.000000 12 H 2.752608 0.000000 13 H 4.673347 2.483119 0.000000 14 H 1.107509 3.469208 5.350496 0.000000 15 S 1.844867 4.136146 5.764090 2.465209 0.000000 16 O 2.720667 4.904791 5.959501 3.023660 1.699820 17 O 2.643799 5.176737 7.066809 2.802829 1.458803 18 H 2.865181 4.961575 5.923907 2.496743 3.090161 19 H 1.103550 2.451443 4.759166 1.749977 2.438972 16 17 18 19 16 O 0.000000 17 O 2.580501 0.000000 18 H 2.078739 3.649915 0.000000 19 H 3.693432 2.980108 3.939054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069414 0.7139698 0.5866272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4273753130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762966434741E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.000435313 0.000175632 0.000762354 2 6 0.000162494 0.000001306 0.000201432 3 6 0.000045481 -0.000119069 -0.000409488 4 6 0.000087639 -0.000155769 -0.000666711 5 6 0.000355874 0.000012559 -0.000209860 6 6 0.000507173 0.000124083 0.000602106 7 1 -0.000001791 -0.000012389 -0.000036633 8 1 0.000030396 0.000020922 0.000119727 9 1 0.000005769 0.000001450 0.000027458 10 6 -0.000013642 -0.000157830 -0.000448425 11 6 0.000060379 -0.000404651 -0.000917630 12 1 0.000035888 0.000000763 -0.000033422 13 1 0.000047254 0.000027563 0.000096270 14 1 0.000027903 -0.000100008 -0.000084588 15 16 -0.001681746 0.000200378 0.000122366 16 8 -0.000012792 -0.000189127 -0.000618115 17 8 -0.000109031 0.000595634 0.001665655 18 1 -0.000001280 -0.000014584 -0.000037133 19 1 0.000018720 -0.000006864 -0.000135363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681746 RMS 0.000420607 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 = 0.012131063 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60697 # 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 3.150394 0.275476 -0.387151 2 6 0 2.136293 1.194361 -0.100316 3 6 0 0.874244 0.739847 0.293508 4 6 0 0.627125 -0.645232 0.402433 5 6 0 1.652272 -1.560647 0.128438 6 6 0 2.908656 -1.097378 -0.270074 7 1 0 -0.056448 2.728087 0.248406 8 1 0 4.129303 0.629959 -0.705664 9 1 0 2.328043 2.262539 -0.195363 10 6 0 -0.275127 1.679049 0.533707 11 6 0 -0.746298 -1.083921 0.740778 12 1 0 1.469942 -2.629529 0.219883 13 1 0 3.702262 -1.809517 -0.493751 14 1 0 -1.029859 -0.811707 1.776432 15 16 0 -1.872197 -0.274396 -0.475789 16 8 0 -1.361012 1.339501 -0.334616 17 8 0 -3.213587 -0.407604 0.082531 18 1 0 -0.625264 1.657017 1.583552 19 1 0 -0.890997 -2.176919 0.690241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398222 0.000000 3 C 2.420701 1.398016 0.000000 4 C 2.799649 2.431964 1.411161 0.000000 5 C 2.425190 2.806541 2.434101 1.401422 0.000000 6 C 1.398883 2.424342 2.798545 2.421174 1.397114 7 H 4.086939 2.698525 2.195751 3.445327 4.618155 8 H 1.088748 2.158028 3.406733 3.888347 3.410302 9 H 2.159043 1.089406 2.161276 3.421347 3.895929 10 C 3.814734 2.540050 1.503613 2.496713 3.791403 11 C 4.278363 3.769262 2.480390 1.480951 2.520985 12 H 3.410493 3.894700 3.422422 2.163585 1.088171 13 H 2.159425 3.410327 3.888022 3.408104 2.156736 14 H 4.830898 4.191779 2.869145 2.158978 3.235834 15 S 5.053378 4.285583 3.027119 2.674958 3.800186 16 O 4.635482 3.508148 2.398019 2.904323 4.207749 17 O 6.417745 5.587570 4.251061 3.861330 5.000820 18 H 4.477490 3.267363 2.180353 2.874695 4.202129 19 H 4.848490 4.599456 3.432346 2.175682 2.676496 6 7 8 9 10 6 C 0.000000 7 H 4.867736 0.000000 8 H 2.159494 4.778379 0.000000 9 H 3.410534 2.469709 2.484002 0.000000 10 C 4.300126 1.108918 4.694213 2.765592 0.000000 11 C 3.792188 3.905090 5.366663 4.639690 2.810495 12 H 2.158110 5.570883 4.307331 4.984084 4.659141 13 H 1.089488 5.938733 2.485622 4.308034 5.389377 14 H 4.447662 3.976499 5.903911 4.961297 2.884069 15 S 4.855530 3.582780 6.073607 4.914946 2.717658 16 O 4.916564 1.992479 5.548395 3.805327 1.431232 17 O 6.171059 4.452820 7.457602 6.157642 3.632111 18 H 4.848836 1.803707 5.375990 3.500459 1.106913 19 H 4.065092 4.995075 5.918660 5.554755 3.907978 11 12 13 14 15 11 C 0.000000 12 H 2.751719 0.000000 13 H 4.673354 2.482931 0.000000 14 H 1.107740 3.460683 5.342502 0.000000 15 S 1.844726 4.147348 5.781999 2.463887 0.000000 16 O 2.721639 4.906625 5.964761 3.032142 1.698795 17 O 2.641630 5.185678 7.080002 2.793075 1.459039 18 H 2.870132 4.962253 5.921108 2.509084 3.086436 19 H 1.103693 2.449515 4.757609 1.750113 2.437616 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 2.078825 3.635264 0.000000 19 H 3.692757 2.982316 3.945591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152953 0.7119427 0.5848781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3663820078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765117586630E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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=2.19D-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 0.000390735 0.000167565 0.000722841 2 6 0.000149199 0.000008673 0.000236953 3 6 0.000044458 -0.000104580 -0.000349547 4 6 0.000076355 -0.000137062 -0.000611575 5 6 0.000315610 0.000015750 -0.000220056 6 6 0.000443331 0.000120324 0.000529990 7 1 -0.000002504 -0.000011435 -0.000034290 8 1 0.000025897 0.000019215 0.000112953 9 1 0.000005653 0.000001721 0.000032458 10 6 -0.000025223 -0.000147005 -0.000428122 11 6 0.000050794 -0.000377028 -0.000857300 12 1 0.000031898 0.000001474 -0.000035440 13 1 0.000041399 0.000024826 0.000083412 14 1 0.000025438 -0.000094221 -0.000081486 15 16 -0.001576817 0.000166227 0.000132392 16 8 0.000038405 -0.000208946 -0.000670461 17 8 -0.000045695 0.000571871 0.001601224 18 1 -0.000006583 -0.000013615 -0.000036941 19 1 0.000017648 -0.000003756 -0.000127004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601224 RMS 0.000397847 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 = 0.012824312 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87621 # 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 3.156368 0.277950 -0.376103 2 6 0 2.138615 1.194881 -0.096385 3 6 0 0.874464 0.738249 0.288546 4 6 0 0.628018 -0.647153 0.393222 5 6 0 1.656558 -1.560714 0.125038 6 6 0 2.915605 -1.095385 -0.262372 7 1 0 -0.056906 2.725985 0.242170 8 1 0 4.137321 0.634197 -0.686210 9 1 0 2.329428 2.263443 -0.189007 10 6 0 -0.275654 1.676851 0.527113 11 6 0 -0.745215 -1.089573 0.727619 12 1 0 1.474957 -2.629994 0.213304 13 1 0 3.712089 -1.806180 -0.479943 14 1 0 -1.026430 -0.827665 1.766809 15 16 0 -1.880732 -0.273458 -0.475351 16 8 0 -1.360191 1.337061 -0.342718 17 8 0 -3.215047 -0.401066 0.101542 18 1 0 -0.626915 1.654554 1.576585 19 1 0 -0.888063 -2.182462 0.667372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398151 0.000000 3 C 2.420891 1.398127 0.000000 4 C 2.800041 2.432017 1.411039 0.000000 5 C 2.425130 2.806191 2.433851 1.401575 0.000000 6 C 1.398910 2.424166 2.798566 2.421522 1.397074 7 H 4.086596 2.698002 2.195609 3.445286 4.617951 8 H 1.088736 2.158028 3.406935 3.888732 3.410269 9 H 2.158938 1.089410 2.161295 3.421309 3.895581 10 C 3.814642 2.539633 1.503550 2.497107 3.791693 11 C 4.279097 3.770171 2.481347 1.480988 2.520633 12 H 3.410379 3.894357 3.422180 2.163640 1.088178 13 H 2.159447 3.410177 3.888034 3.408410 2.156725 14 H 4.828069 4.192814 2.872411 2.157898 3.229737 15 S 5.068163 4.295903 3.032853 2.681025 3.811814 16 O 4.639195 3.510347 2.398073 2.903737 4.209118 17 O 6.425273 5.589983 4.249366 3.861966 5.007781 18 H 4.474512 3.264703 2.180092 2.876293 4.202284 19 H 4.847668 4.598972 3.432282 2.175048 2.675031 6 7 8 9 10 6 C 0.000000 7 H 4.867571 0.000000 8 H 2.159556 4.777971 0.000000 9 H 3.410382 2.468694 2.483974 0.000000 10 C 4.300315 1.108929 4.693999 2.764664 0.000000 11 C 3.792323 3.907418 5.367444 4.640728 2.813147 12 H 2.157953 5.570813 4.307233 4.983744 4.659617 13 H 1.089475 5.938628 2.485721 4.307926 5.389598 14 H 4.441721 3.986594 5.900734 4.964066 2.893633 15 S 4.870911 3.582993 6.089767 4.923750 2.717521 16 O 4.919926 1.992424 5.552894 3.807243 1.431183 17 O 6.180566 4.446580 7.466567 6.158346 3.624760 18 H 4.846996 1.803756 5.372087 3.496860 1.106921 19 H 4.063748 4.996446 5.917789 5.554431 3.910117 11 12 13 14 15 11 C 0.000000 12 H 2.750742 0.000000 13 H 4.673253 2.482746 0.000000 14 H 1.107969 3.452347 5.334693 0.000000 15 S 1.844608 4.157903 5.799044 2.462573 0.000000 16 O 2.722567 4.907622 5.968821 3.040977 1.697742 17 O 2.639333 5.193914 7.092086 2.783010 1.459275 18 H 2.874887 4.963241 5.918864 2.521351 3.082163 19 H 1.103830 2.447514 4.755977 1.750252 2.436290 16 17 18 19 16 O 0.000000 17 O 2.580493 0.000000 18 H 2.078995 3.619358 0.000000 19 H 3.691914 2.984692 3.951906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233166 0.7100467 0.5832579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3124994015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767149026784E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=4.76D-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 0.000350686 0.000159949 0.000686078 2 6 0.000135111 0.000014590 0.000264716 3 6 0.000041877 -0.000092547 -0.000298463 4 6 0.000066210 -0.000121277 -0.000562147 5 6 0.000280926 0.000018156 -0.000228382 6 6 0.000388268 0.000117227 0.000466119 7 1 -0.000003214 -0.000010706 -0.000032408 8 1 0.000021832 0.000017649 0.000106798 9 1 0.000005195 0.000001766 0.000036405 10 6 -0.000035813 -0.000137627 -0.000409851 11 6 0.000042729 -0.000352855 -0.000799652 12 1 0.000028562 0.000002190 -0.000037087 13 1 0.000036459 0.000022490 0.000072151 14 1 0.000023388 -0.000088768 -0.000078225 15 16 -0.001475268 0.000131942 0.000143360 16 8 0.000077244 -0.000226505 -0.000705938 17 8 0.000009908 0.000558198 0.001532385 18 1 -0.000010782 -0.000012605 -0.000036912 19 1 0.000016681 -0.000001263 -0.000118948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532385 RMS 0.000376827 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 = 0.013525629 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14545 # 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 3.162029 0.280477 -0.365013 2 6 0 2.140873 1.195484 -0.091841 3 6 0 0.874654 0.736740 0.284078 4 6 0 0.628835 -0.648982 0.384259 5 6 0 1.660552 -1.560721 0.121322 6 6 0 2.922087 -1.093352 -0.255220 7 1 0 -0.057529 2.723909 0.235900 8 1 0 4.144937 0.638470 -0.666762 9 1 0 2.330858 2.264439 -0.181631 10 6 0 -0.276375 1.674683 0.520442 11 6 0 -0.744190 -1.095169 0.714646 12 1 0 1.479605 -2.630403 0.206083 13 1 0 3.721208 -1.802828 -0.467302 14 1 0 -1.023162 -0.843559 1.757223 15 16 0 -1.889116 -0.272681 -0.474839 16 8 0 -1.358901 1.334303 -0.351636 17 8 0 -3.215994 -0.394294 0.120799 18 1 0 -0.629416 1.652164 1.569309 19 1 0 -0.885149 -2.187858 0.644704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398077 0.000000 3 C 2.421070 1.398239 0.000000 4 C 2.800424 2.432075 1.410918 0.000000 5 C 2.425070 2.805853 2.433609 1.401728 0.000000 6 C 1.398941 2.423997 2.798582 2.421859 1.397028 7 H 4.086197 2.697493 2.195478 3.445214 4.617681 8 H 1.088724 2.158025 3.407126 3.889107 3.410232 9 H 2.158836 1.089413 2.161314 3.421277 3.895245 10 C 3.814507 2.539215 1.503487 2.497473 3.791942 11 C 4.279791 3.771088 2.482325 1.481025 2.520229 12 H 3.410268 3.894027 3.421944 2.163697 1.088185 13 H 2.159469 3.410030 3.888039 3.408707 2.156710 14 H 4.825263 4.193788 2.875623 2.156846 3.223789 15 S 5.082529 4.306160 3.038636 2.686955 3.822904 16 O 4.642148 3.512148 2.397912 2.902768 4.209745 17 O 6.431991 5.591837 4.247270 3.862252 5.014105 18 H 4.471933 3.262282 2.179919 2.877988 4.202767 19 H 4.846840 4.598513 3.432235 2.174424 2.673542 6 7 8 9 10 6 C 0.000000 7 H 4.867318 0.000000 8 H 2.159615 4.777507 0.000000 9 H 3.410238 2.467760 2.483950 0.000000 10 C 4.300445 1.108933 4.693740 2.763763 0.000000 11 C 3.792391 3.909739 5.368180 4.641788 2.815785 12 H 2.157795 5.570666 4.307132 4.983415 4.660049 13 H 1.089463 5.938408 2.485813 4.307823 5.389749 14 H 4.435911 3.996711 5.897572 4.966715 2.903250 15 S 4.885632 3.583212 6.105475 4.932660 2.717305 16 O 4.922364 1.992429 5.556593 3.808987 1.431168 17 O 6.189193 4.439858 7.474635 6.158563 3.616869 18 H 4.845610 1.803794 5.368616 3.493408 1.106918 19 H 4.062370 4.997753 5.916912 5.554141 3.912195 11 12 13 14 15 11 C 0.000000 12 H 2.749699 0.000000 13 H 4.673067 2.482561 0.000000 14 H 1.108197 3.444225 5.327077 0.000000 15 S 1.844510 4.167828 5.815251 2.461276 0.000000 16 O 2.723447 4.907857 5.971807 3.050097 1.696675 17 O 2.636987 5.201549 7.103140 2.772767 1.459514 18 H 2.879489 4.964548 5.917152 2.533570 3.077404 19 H 1.103962 2.445465 4.754296 1.750396 2.435001 16 17 18 19 16 O 0.000000 17 O 2.580704 0.000000 18 H 2.079234 3.602298 0.000000 19 H 3.690902 2.987338 3.958038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310111 0.7082775 0.5817632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2654759514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000281 -0.000183 -0.000166 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769071245626E-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 0.000314671 0.000152439 0.000651432 2 6 0.000120830 0.000019037 0.000285299 3 6 0.000038303 -0.000082518 -0.000255249 4 6 0.000057191 -0.000107920 -0.000517788 5 6 0.000251127 0.000019961 -0.000234178 6 6 0.000340858 0.000114415 0.000410199 7 1 -0.000003865 -0.000010136 -0.000030886 8 1 0.000018164 0.000016178 0.000101106 9 1 0.000004507 0.000001610 0.000039361 10 6 -0.000045012 -0.000129326 -0.000393079 11 6 0.000035838 -0.000331443 -0.000745556 12 1 0.000025772 0.000002903 -0.000038264 13 1 0.000032260 0.000020509 0.000062399 14 1 0.000021663 -0.000083681 -0.000074982 15 16 -0.001378631 0.000100344 0.000154222 16 8 0.000105698 -0.000241067 -0.000726523 17 8 0.000058828 0.000549477 0.001460775 18 1 -0.000013989 -0.000011575 -0.000036942 19 1 0.000015787 0.000000794 -0.000111346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460775 RMS 0.000357250 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 = 0.014249039 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41471 # 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 3.167386 0.283050 -0.353896 2 6 0 2.143045 1.196158 -0.086753 3 6 0 0.874798 0.735306 0.280052 4 6 0 0.629579 -0.650735 0.375529 5 6 0 1.664282 -1.560674 0.117316 6 6 0 2.928143 -1.091284 -0.248578 7 1 0 -0.058312 2.721848 0.229554 8 1 0 4.152166 0.642772 -0.647328 9 1 0 2.332285 2.265511 -0.173346 10 6 0 -0.277281 1.672542 0.513694 11 6 0 -0.743216 -1.100720 0.701874 12 1 0 1.483937 -2.630758 0.198277 13 1 0 3.729690 -1.799460 -0.455737 14 1 0 -1.020028 -0.859388 1.747691 15 16 0 -1.897329 -0.272066 -0.474248 16 8 0 -1.357225 1.331242 -0.361245 17 8 0 -3.216439 -0.387247 0.140211 18 1 0 -0.632662 1.649872 1.561755 19 1 0 -0.882254 -2.193120 0.622261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398001 0.000000 3 C 2.421237 1.398350 0.000000 4 C 2.800800 2.432139 1.410801 0.000000 5 C 2.425011 2.805527 2.433371 1.401882 0.000000 6 C 1.398972 2.423832 2.798591 2.422187 1.396978 7 H 4.085741 2.696989 2.195356 3.445115 4.617350 8 H 1.088712 2.158019 3.407307 3.889475 3.410194 9 H 2.158737 1.089415 2.161334 3.421252 3.894920 10 C 3.814333 2.538791 1.503424 2.497820 3.792159 11 C 4.280453 3.772014 2.483323 1.481065 2.519784 12 H 3.410158 3.893708 3.421715 2.163755 1.088191 13 H 2.159492 3.409886 3.888038 3.408997 2.156691 14 H 4.822476 4.194698 2.878781 2.155822 3.217988 15 S 5.096467 4.316302 3.044414 2.692727 3.833475 16 O 4.644445 3.513615 2.397567 2.901458 4.209715 17 O 6.437908 5.593099 4.244750 3.862209 5.019850 18 H 4.469708 3.260059 2.179822 2.879788 4.203565 19 H 4.846018 4.598081 3.432204 2.173814 2.672041 6 7 8 9 10 6 C 0.000000 7 H 4.866980 0.000000 8 H 2.159673 4.776987 0.000000 9 H 3.410100 2.466885 2.483930 0.000000 10 C 4.300528 1.108930 4.693442 2.762873 0.000000 11 C 3.792403 3.912059 5.368880 4.642868 2.818420 12 H 2.157636 5.570449 4.307029 4.983096 4.660448 13 H 1.089452 5.938081 2.485899 4.307723 5.389844 14 H 4.430228 4.006855 5.894421 4.969243 2.912918 15 S 4.899717 3.583412 6.120725 4.941606 2.717000 16 O 4.923993 1.992487 5.559607 3.810597 1.431183 17 O 6.196992 4.432632 7.481811 6.158229 3.608445 18 H 4.844644 1.803821 5.365526 3.490056 1.106905 19 H 4.060976 4.999001 5.916040 5.553885 3.914221 11 12 13 14 15 11 C 0.000000 12 H 2.748606 0.000000 13 H 4.672813 2.482378 0.000000 14 H 1.108422 3.436317 5.319648 0.000000 15 S 1.844426 4.177162 5.830662 2.460003 0.000000 16 O 2.724274 4.907414 5.973854 3.059439 1.695605 17 O 2.634643 5.208670 7.113242 2.762450 1.459753 18 H 2.883986 4.966171 5.915934 2.545783 3.072220 19 H 1.104087 2.443388 4.752586 1.750547 2.433755 16 17 18 19 16 O 0.000000 17 O 2.580957 0.000000 18 H 2.079530 3.584208 0.000000 19 H 3.689717 2.990313 3.964030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383851 0.7066289 0.5803886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2249226140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770892443473E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000282216 0.000144883 0.000618483 2 6 0.000106778 0.000022058 0.000299255 3 6 0.000034144 -0.000074176 -0.000219024 4 6 0.000049243 -0.000096546 -0.000477924 5 6 0.000225584 0.000021304 -0.000237176 6 6 0.000300010 0.000111568 0.000361746 7 1 -0.000004422 -0.000009670 -0.000029646 8 1 0.000014855 0.000014779 0.000095774 9 1 0.000003675 0.000001288 0.000041410 10 6 -0.000052611 -0.000121777 -0.000377428 11 6 0.000029863 -0.000312254 -0.000695355 12 1 0.000023438 0.000003596 -0.000038940 13 1 0.000028655 0.000018833 0.000054052 14 1 0.000020193 -0.000078962 -0.000071881 15 16 -0.001287165 0.000072853 0.000164217 16 8 0.000125291 -0.000252134 -0.000734009 17 8 0.000101614 0.000542324 0.001387639 18 1 -0.000016307 -0.000010531 -0.000036928 19 1 0.000014946 0.000002563 -0.000104264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387639 RMS 0.000338793 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 37 Maximum DWI gradient std dev = 0.015001815 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68398 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.172454 0.285658 -0.342761 2 6 0 2.145112 1.196889 -0.081191 3 6 0 0.874883 0.733933 0.276411 4 6 0 0.630252 -0.652425 0.367014 5 6 0 1.667780 -1.560579 0.113054 6 6 0 2.933817 -1.089185 -0.242395 7 1 0 -0.059244 2.719795 0.223095 8 1 0 4.159023 0.647097 -0.627914 9 1 0 2.333668 2.266642 -0.164266 10 6 0 -0.278356 1.670429 0.506867 11 6 0 -0.742289 -1.106239 0.689297 12 1 0 1.488000 -2.631064 0.189954 13 1 0 3.737608 -1.796077 -0.445137 14 1 0 -1.017006 -0.875165 1.738214 15 16 0 -1.905365 -0.271602 -0.473576 16 8 0 -1.355243 1.327899 -0.371420 17 8 0 -3.216393 -0.379914 0.159710 18 1 0 -0.636541 1.647705 1.553950 19 1 0 -0.879375 -2.198261 0.600036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397924 0.000000 3 C 2.421395 1.398459 0.000000 4 C 2.801173 2.432211 1.410688 0.000000 5 C 2.424953 2.805210 2.433136 1.402035 0.000000 6 C 1.399004 2.423669 2.798593 2.422508 1.396926 7 H 4.085228 2.696482 2.195241 3.444994 4.616960 8 H 1.088701 2.158012 3.407480 3.889841 3.410154 9 H 2.158639 1.089416 2.161353 3.421233 3.894603 10 C 3.814125 2.538356 1.503362 2.498155 3.792354 11 C 4.281090 3.772947 2.484341 1.481108 2.519308 12 H 3.410050 3.893397 3.421490 2.163815 1.088198 13 H 2.159514 3.409742 3.888030 3.409280 2.156670 14 H 4.819704 4.195550 2.881894 2.154824 3.212323 15 S 5.109980 4.326291 3.050141 2.698328 3.843561 16 O 4.646195 3.514808 2.397070 2.899855 4.209120 17 O 6.443045 5.593753 4.241794 3.861854 5.025067 18 H 4.467788 3.257993 2.179791 2.881697 4.204659 19 H 4.845207 4.597677 3.432188 2.173219 2.670541 6 7 8 9 10 6 C 0.000000 7 H 4.866561 0.000000 8 H 2.159729 4.776407 0.000000 9 H 3.409964 2.466054 2.483912 0.000000 10 C 4.300572 1.108921 4.693109 2.761985 0.000000 11 C 3.792372 3.914388 5.369552 4.643965 2.821064 12 H 2.157476 5.570167 4.306926 4.982786 4.660825 13 H 1.089441 5.937652 2.485980 4.307624 5.389893 14 H 4.424660 4.017043 5.891275 4.971660 2.922648 15 S 4.913203 3.583569 6.135522 4.950531 2.716599 16 O 4.924934 1.992595 5.562050 3.812114 1.431223 17 O 6.204018 4.424907 7.488115 6.157304 3.599512 18 H 4.844056 1.803837 5.362759 3.486760 1.106886 19 H 4.059577 5.000197 5.915181 5.553662 3.916205 11 12 13 14 15 11 C 0.000000 12 H 2.747475 0.000000 13 H 4.672504 2.482193 0.000000 14 H 1.108645 3.428608 5.312388 0.000000 15 S 1.844353 4.185960 5.845338 2.458757 0.000000 16 O 2.725044 4.906380 5.975098 3.068950 1.694542 17 O 2.632338 5.215353 7.122464 2.752136 1.459993 18 H 2.888428 4.968101 5.915164 2.558042 3.066678 19 H 1.104206 2.441301 4.750860 1.750707 2.432553 16 17 18 19 16 O 0.000000 17 O 2.581203 0.000000 18 H 2.079869 3.565217 0.000000 19 H 3.688358 2.993648 3.969933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454450 0.7050936 0.5791269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903551272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000232 -0.000172 -0.000183 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772618752061E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 0.000252940 0.000137140 0.000586879 2 6 0.000093157 0.000023763 0.000307237 3 6 0.000029748 -0.000067154 -0.000188990 4 6 0.000042288 -0.000086871 -0.000442029 5 6 0.000203639 0.000022281 -0.000237346 6 6 0.000264784 0.000108542 0.000320155 7 1 -0.000004860 -0.000009271 -0.000028627 8 1 0.000011855 0.000013426 0.000090728 9 1 0.000002762 0.000000839 0.000042624 10 6 -0.000058500 -0.000114732 -0.000362567 11 6 0.000024635 -0.000294850 -0.000649026 12 1 0.000021479 0.000004255 -0.000039115 13 1 0.000025529 0.000017409 0.000046980 14 1 0.000018935 -0.000074595 -0.000069011 15 16 -0.001200948 0.000050011 0.000173074 16 8 0.000137267 -0.000259501 -0.000730107 17 8 0.000138982 0.000534618 0.001313640 18 1 -0.000017838 -0.000009477 -0.000036792 19 1 0.000014147 0.000004167 -0.000097706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313640 RMS 0.000321172 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 = 0.015811607 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.95325 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177248 0.288291 -0.331613 2 6 0 2.147060 1.197660 -0.075225 3 6 0 0.874901 0.732606 0.273093 4 6 0 0.630859 -0.654063 0.358689 5 6 0 1.671076 -1.560441 0.108573 6 6 0 2.939150 -1.087059 -0.236613 7 1 0 -0.060309 2.717744 0.216488 8 1 0 4.165527 0.651432 -0.608519 9 1 0 2.334976 2.267815 -0.154507 10 6 0 -0.279584 1.668344 0.499957 11 6 0 -0.741404 -1.111739 0.676895 12 1 0 1.491841 -2.631324 0.181188 13 1 0 3.745035 -1.792680 -0.435380 14 1 0 -1.014076 -0.890914 1.728784 15 16 0 -1.913222 -0.271271 -0.472823 16 8 0 -1.353028 1.324305 -0.382045 17 8 0 -3.215868 -0.372296 0.179242 18 1 0 -0.640946 1.645683 1.545923 19 1 0 -0.876511 -2.203291 0.577995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397846 0.000000 3 C 2.421546 1.398567 0.000000 4 C 2.801543 2.432288 1.410579 0.000000 5 C 2.424897 2.804900 2.432904 1.402188 0.000000 6 C 1.399036 2.423509 2.798589 2.422824 1.396873 7 H 4.084658 2.695966 2.195131 3.444854 4.616515 8 H 1.088689 2.158003 3.407645 3.890204 3.410115 9 H 2.158542 1.089417 2.161372 3.421222 3.894293 10 C 3.813888 2.537908 1.503300 2.498488 3.792534 11 C 4.281706 3.773889 2.485379 1.481158 2.518807 12 H 3.409943 3.893093 3.421269 2.163875 1.088204 13 H 2.159535 3.409600 3.888016 3.409558 2.156646 14 H 4.816944 4.196352 2.884976 2.153850 3.206773 15 S 5.123079 4.336097 3.055780 2.703755 3.853204 16 O 4.647501 3.515792 2.396452 2.898005 4.208048 17 O 6.447424 5.593793 4.238397 3.861205 5.029802 18 H 4.466123 3.256043 2.179816 2.883720 4.206025 19 H 4.844412 4.597298 3.432185 2.172640 2.669048 6 7 8 9 10 6 C 0.000000 7 H 4.866065 0.000000 8 H 2.159784 4.775770 0.000000 9 H 3.409831 2.465252 2.483896 0.000000 10 C 4.300585 1.108908 4.692743 2.761089 0.000000 11 C 3.792306 3.916735 5.370199 4.645076 2.823730 12 H 2.157317 5.569824 4.306822 4.982482 4.661191 13 H 1.089431 5.937129 2.486056 4.307526 5.389907 14 H 4.419191 4.027298 5.888132 4.973983 2.932456 15 S 4.926137 3.583664 6.149877 4.959382 2.716097 16 O 4.925303 1.992746 5.564036 3.813575 1.431283 17 O 6.210320 4.416705 7.493569 6.155765 3.590103 18 H 4.843800 1.803844 5.360255 3.483478 1.106860 19 H 4.058180 5.001346 5.914339 5.553467 3.918159 11 12 13 14 15 11 C 0.000000 12 H 2.746315 0.000000 13 H 4.672149 2.482008 0.000000 14 H 1.108866 3.421067 5.305273 0.000000 15 S 1.844287 4.194286 5.859348 2.457538 0.000000 16 O 2.725756 4.904845 5.975674 3.078584 1.693494 17 O 2.630096 5.221660 7.130878 2.741885 1.460233 18 H 2.892867 4.970318 5.914789 2.570406 3.060839 19 H 1.104319 2.439213 4.749128 1.750877 2.431396 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 2.080241 3.545459 0.000000 19 H 3.686824 2.997355 3.975798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521982 0.7036633 0.5779701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1612355749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774254527844E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-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=1.02D-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 0.000226469 0.000129213 0.000556339 2 6 0.000080151 0.000024291 0.000309873 3 6 0.000025360 -0.000061214 -0.000164371 4 6 0.000036219 -0.000078572 -0.000409576 5 6 0.000184772 0.000022957 -0.000234834 6 6 0.000234287 0.000105184 0.000284737 7 1 -0.000005169 -0.000008908 -0.000027767 8 1 0.000009118 0.000012108 0.000085911 9 1 0.000001813 0.000000303 0.000043086 10 6 -0.000062674 -0.000108007 -0.000348201 11 6 0.000020014 -0.000278851 -0.000606314 12 1 0.000019828 0.000004862 -0.000038818 13 1 0.000022788 0.000016182 0.000041044 14 1 0.000017857 -0.000070552 -0.000066423 15 16 -0.001119723 0.000031806 0.000180704 16 8 0.000142756 -0.000263150 -0.000716470 17 8 0.000171437 0.000525066 0.001239189 18 1 -0.000018688 -0.000008419 -0.000036469 19 1 0.000013383 0.000005703 -0.000091639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239189 RMS 0.000304139 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 = 0.016703972 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.22253 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.181785 0.290938 -0.320453 2 6 0 2.148881 1.198458 -0.068920 3 6 0 0.874845 0.731313 0.270040 4 6 0 0.631403 -0.655661 0.350526 5 6 0 1.674200 -1.560267 0.103910 6 6 0 2.944185 -1.084913 -0.231170 7 1 0 -0.061491 2.715691 0.209700 8 1 0 4.171699 0.655767 -0.589135 9 1 0 2.336184 2.269012 -0.144177 10 6 0 -0.280944 1.666290 0.492959 11 6 0 -0.740559 -1.117232 0.664640 12 1 0 1.495502 -2.631539 0.172052 13 1 0 3.752038 -1.789272 -0.426338 14 1 0 -1.011219 -0.906668 1.719379 15 16 0 -1.920906 -0.271055 -0.471990 16 8 0 -1.350650 1.320489 -0.393011 17 8 0 -3.214876 -0.364409 0.198768 18 1 0 -0.645768 1.643826 1.537696 19 1 0 -0.873662 -2.208220 0.556087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397767 0.000000 3 C 2.421690 1.398673 0.000000 4 C 2.801912 2.432371 1.410474 0.000000 5 C 2.424842 2.804595 2.432674 1.402340 0.000000 6 C 1.399068 2.423348 2.798581 2.423136 1.396819 7 H 4.084034 2.695435 2.195023 3.444699 4.616019 8 H 1.088678 2.157993 3.407805 3.890566 3.410077 9 H 2.158447 1.089418 2.161390 3.421216 3.893989 10 C 3.813623 2.537444 1.503237 2.498824 3.792705 11 C 4.282305 3.774837 2.486435 1.481214 2.518284 12 H 3.409837 3.892795 3.421051 2.163935 1.088210 13 H 2.159555 3.409457 3.887998 3.409832 2.156622 14 H 4.814193 4.197118 2.888045 2.152898 3.201313 15 S 5.135782 4.345699 3.061303 2.709011 3.862450 16 O 4.648463 3.516624 2.395745 2.895954 4.206590 17 O 6.451073 5.593218 4.234560 3.860275 5.034097 18 H 4.464660 3.254171 2.179884 2.885858 4.207636 19 H 4.843632 4.596940 3.432194 2.172077 2.667566 6 7 8 9 10 6 C 0.000000 7 H 4.865495 0.000000 8 H 2.159837 4.775073 0.000000 9 H 3.409699 2.464467 2.483881 0.000000 10 C 4.300574 1.108891 4.692346 2.760176 0.000000 11 C 3.792210 3.919108 5.370825 4.646201 2.826432 12 H 2.157157 5.569427 4.306719 4.982184 4.661553 13 H 1.089422 5.936518 2.486129 4.307427 5.389894 14 H 4.413800 4.037648 5.884988 4.976233 2.942367 15 S 4.938570 3.583682 6.163811 4.968120 2.715494 16 O 4.925216 1.992933 5.565668 3.815018 1.431361 17 O 6.215947 4.408057 7.498202 6.153599 3.580257 18 H 4.843827 1.803843 5.357953 3.480171 1.106832 19 H 4.056790 5.002450 5.913512 5.553295 3.920093 11 12 13 14 15 11 C 0.000000 12 H 2.745129 0.000000 13 H 4.671755 2.481822 0.000000 14 H 1.109085 3.413656 5.298274 0.000000 15 S 1.844225 4.202204 5.872765 2.456346 0.000000 16 O 2.726412 4.902897 5.975713 3.088306 1.692466 17 O 2.627931 5.227643 7.138549 2.731741 1.460475 18 H 2.897353 4.972803 5.914752 2.582941 3.054764 19 H 1.104425 2.437133 4.747397 1.751059 2.430282 16 17 18 19 16 O 0.000000 17 O 2.581554 0.000000 18 H 2.080633 3.525060 0.000000 19 H 3.685117 3.001433 3.981677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586522 0.7023300 0.5769096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1370032963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775802688152E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-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 0.000202476 0.000121105 0.000526610 2 6 0.000067854 0.000023807 0.000307804 3 6 0.000021184 -0.000056117 -0.000144407 4 6 0.000030943 -0.000071402 -0.000380062 5 6 0.000168493 0.000023381 -0.000229862 6 6 0.000207746 0.000101432 0.000254753 7 1 -0.000005346 -0.000008561 -0.000027013 8 1 0.000006604 0.000010815 0.000081273 9 1 0.000000863 -0.000000288 0.000042882 10 6 -0.000065197 -0.000101474 -0.000334061 11 6 0.000015887 -0.000263931 -0.000566844 12 1 0.000018428 0.000005409 -0.000038089 13 1 0.000020358 0.000015102 0.000036104 14 1 0.000016930 -0.000066785 -0.000064142 15 16 -0.001043104 0.000017922 0.000187121 16 8 0.000142810 -0.000263217 -0.000694679 17 8 0.000199381 0.000512925 0.001164534 18 1 -0.000018957 -0.000007364 -0.000035917 19 1 0.000012648 0.000007243 -0.000086004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164534 RMS 0.000287499 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 = 0.017706176 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49182 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.186085 0.293590 -0.309280 2 6 0 2.150568 1.199270 -0.062340 3 6 0 0.874710 0.730045 0.267194 4 6 0 0.631890 -0.657227 0.342498 5 6 0 1.677178 -1.560061 0.099100 6 6 0 2.948961 -1.082751 -0.226003 7 1 0 -0.062769 2.713633 0.202701 8 1 0 4.177561 0.660092 -0.569754 9 1 0 2.337272 2.270218 -0.133380 10 6 0 -0.282417 1.664268 0.485868 11 6 0 -0.739748 -1.122730 0.652497 12 1 0 1.499022 -2.631714 0.162618 13 1 0 3.758681 -1.785856 -0.417880 14 1 0 -1.008417 -0.922464 1.709976 15 16 0 -1.928425 -0.270931 -0.471079 16 8 0 -1.348174 1.316484 -0.404223 17 8 0 -3.213427 -0.356275 0.218259 18 1 0 -0.650909 1.642152 1.529292 19 1 0 -0.870826 -2.213057 0.534250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397688 0.000000 3 C 2.421831 1.398777 0.000000 4 C 2.802281 2.432459 1.410374 0.000000 5 C 2.424788 2.804294 2.432446 1.402491 0.000000 6 C 1.399099 2.423187 2.798569 2.423445 1.396764 7 H 4.083355 2.694885 2.194915 3.444530 4.615475 8 H 1.088667 2.157982 3.407962 3.890928 3.410038 9 H 2.158351 1.089419 2.161407 3.421216 3.893688 10 C 3.813335 2.536961 1.503175 2.499170 3.792875 11 C 4.282889 3.775791 2.487510 1.481277 2.517744 12 H 3.409732 3.892500 3.420836 2.163995 1.088216 13 H 2.159573 3.409313 3.887977 3.410103 2.156596 14 H 4.811448 4.197862 2.891120 2.151965 3.195915 15 S 5.148114 4.355082 3.066687 2.714101 3.871348 16 O 4.649175 3.517359 2.394979 2.893747 4.204830 17 O 6.454019 5.592038 4.230289 3.859075 5.037987 18 H 4.463349 3.252339 2.179987 2.888112 4.209466 19 H 4.842866 4.596599 3.432210 2.171528 2.666099 6 7 8 9 10 6 C 0.000000 7 H 4.864858 0.000000 8 H 2.159890 4.774319 0.000000 9 H 3.409566 2.463689 2.483866 0.000000 10 C 4.300544 1.108871 4.691920 2.759241 0.000000 11 C 3.792088 3.921517 5.371432 4.647337 2.829183 12 H 2.156997 5.568980 4.306614 4.981888 4.661918 13 H 1.089413 5.935824 2.486200 4.307328 5.389860 14 H 4.408463 4.048127 5.881839 4.978435 2.952406 15 S 4.950557 3.583612 6.177347 4.976711 2.714790 16 O 4.924780 1.993151 5.567046 3.816474 1.431451 17 O 6.220945 4.399002 7.502044 6.150802 3.570017 18 H 4.844091 1.803836 5.355797 3.476805 1.106802 19 H 4.055410 5.003515 5.912701 5.553141 3.922017 11 12 13 14 15 11 C 0.000000 12 H 2.743921 0.000000 13 H 4.671327 2.481635 0.000000 14 H 1.109302 3.406332 5.291355 0.000000 15 S 1.844164 4.209782 5.885661 2.455180 0.000000 16 O 2.727013 4.900622 5.975338 3.098089 1.691463 17 O 2.625853 5.233344 7.145534 2.721738 1.460719 18 H 2.901936 4.975533 5.914998 2.595711 3.048511 19 H 1.104526 2.435070 4.745670 1.751254 2.429209 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 2.081038 3.504142 0.000000 19 H 3.683239 3.005872 3.987619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648137 0.7010855 0.5759368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1171013257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777265055106E-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=2.24D-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 0.000180665 0.000112853 0.000497466 2 6 0.000056322 0.000022485 0.000301654 3 6 0.000017376 -0.000051667 -0.000128362 4 6 0.000026364 -0.000065138 -0.000353003 5 6 0.000154368 0.000023594 -0.000222694 6 6 0.000184479 0.000097248 0.000229454 7 1 -0.000005399 -0.000008216 -0.000026310 8 1 0.000004277 0.000009541 0.000076773 9 1 -0.000000064 -0.000000902 0.000042095 10 6 -0.000066186 -0.000095047 -0.000319911 11 6 0.000012157 -0.000249804 -0.000530169 12 1 0.000017229 0.000005887 -0.000036978 13 1 0.000018179 0.000014126 0.000032016 14 1 0.000016131 -0.000063247 -0.000062172 15 16 -0.000970646 0.000007885 0.000192373 16 8 0.000138432 -0.000259939 -0.000666231 17 8 0.000223125 0.000497824 0.001089849 18 1 -0.000018744 -0.000006326 -0.000035116 19 1 0.000011936 0.000008843 -0.000080734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089849 RMS 0.000271110 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 = 0.018848399 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.76111 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.190163 0.296237 -0.298090 2 6 0 2.152117 1.200083 -0.055540 3 6 0 0.874493 0.728791 0.264501 4 6 0 0.632323 -0.658769 0.334574 5 6 0 1.680036 -1.559828 0.094177 6 6 0 2.953514 -1.080579 -0.221052 7 1 0 -0.064124 2.711568 0.195468 8 1 0 4.183134 0.664396 -0.550361 9 1 0 2.338224 2.271416 -0.122213 10 6 0 -0.283986 1.662281 0.478678 11 6 0 -0.738967 -1.128243 0.640428 12 1 0 1.502436 -2.631850 0.152951 13 1 0 3.765020 -1.782435 -0.409884 14 1 0 -1.005656 -0.938343 1.700544 15 16 0 -1.935790 -0.270880 -0.470090 16 8 0 -1.345656 1.312322 -0.415595 17 8 0 -3.211531 -0.347921 0.237696 18 1 0 -0.656277 1.640673 1.520731 19 1 0 -0.868002 -2.217809 0.512418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397608 0.000000 3 C 2.421970 1.398880 0.000000 4 C 2.802650 2.432549 1.410276 0.000000 5 C 2.424734 2.803995 2.432218 1.402641 0.000000 6 C 1.399129 2.423025 2.798555 2.423752 1.396708 7 H 4.082623 2.694312 2.194806 3.444352 4.614886 8 H 1.088656 2.157971 3.408115 3.891290 3.410000 9 H 2.158255 1.089420 2.161423 3.421219 3.893388 10 C 3.813024 2.536457 1.503113 2.499532 3.793047 11 C 4.283460 3.776751 2.488605 1.481347 2.517187 12 H 3.409627 3.892206 3.420623 2.164055 1.088222 13 H 2.159591 3.409168 3.887955 3.410372 2.156569 14 H 4.808703 4.198599 2.894221 2.151049 3.190548 15 S 5.160097 4.364238 3.071914 2.719034 3.879946 16 O 4.649719 3.518047 2.394181 2.891427 4.202847 17 O 6.456291 5.590262 4.225592 3.857619 5.041502 18 H 4.462143 3.250513 2.180115 2.890483 4.211487 19 H 4.842112 4.596268 3.432230 2.170992 2.664650 6 7 8 9 10 6 C 0.000000 7 H 4.864156 0.000000 8 H 2.159942 4.773508 0.000000 9 H 3.409432 2.462912 2.483852 0.000000 10 C 4.300501 1.108850 4.691466 2.758278 0.000000 11 C 3.791944 3.923972 5.372022 4.648485 2.831995 12 H 2.156837 5.568486 4.306510 4.981594 4.662291 13 H 1.089404 5.935053 2.486268 4.307228 5.389810 14 H 4.403157 4.058766 5.878681 4.980616 2.962602 15 S 4.962149 3.583447 6.190510 4.985126 2.713988 16 O 4.924092 1.993392 5.568257 3.817972 1.431551 17 O 6.225353 4.389581 7.505125 6.147377 3.559425 18 H 4.844545 1.803825 5.353732 3.473347 1.106771 19 H 4.054041 5.004541 5.911901 5.552998 3.923941 11 12 13 14 15 11 C 0.000000 12 H 2.742691 0.000000 13 H 4.670870 2.481447 0.000000 14 H 1.109518 3.399049 5.284482 0.000000 15 S 1.844101 4.217079 5.898106 2.454039 0.000000 16 O 2.727565 4.898097 5.974659 3.107915 1.690489 17 O 2.623865 5.238798 7.151885 2.711901 1.460963 18 H 2.906659 4.978485 5.915472 2.608778 3.042130 19 H 1.104622 2.433027 4.743952 1.751463 2.428173 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 2.081445 3.482815 0.000000 19 H 3.681193 3.010662 3.993670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706887 0.6999221 0.5750433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009942765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778642673743E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-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 0.000160768 0.000104498 0.000468720 2 6 0.000045592 0.000020502 0.000292034 3 6 0.000014047 -0.000047695 -0.000115537 4 6 0.000022397 -0.000059600 -0.000327955 5 6 0.000142005 0.000023627 -0.000213616 6 6 0.000163908 0.000092637 0.000208101 7 1 -0.000005338 -0.000007865 -0.000025611 8 1 0.000002110 0.000008286 0.000072368 9 1 -0.000000949 -0.000001517 0.000040807 10 6 -0.000065805 -0.000088675 -0.000305551 11 6 0.000008736 -0.000236229 -0.000495832 12 1 0.000016189 0.000006294 -0.000035535 13 1 0.000016199 0.000013220 0.000028645 14 1 0.000015442 -0.000059886 -0.000060507 15 16 -0.000901911 0.000001145 0.000196531 16 8 0.000130567 -0.000253622 -0.000632507 17 8 0.000242939 0.000479654 0.001015265 18 1 -0.000018140 -0.000005317 -0.000034067 19 1 0.000011245 0.000010542 -0.000075755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015265 RMS 0.000254881 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 = 0.020164873 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03041 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.194037 0.298869 -0.286878 2 6 0 2.153528 1.200887 -0.048574 3 6 0 0.874193 0.727544 0.261911 4 6 0 0.632707 -0.660294 0.326728 5 6 0 1.682795 -1.559573 0.089173 6 6 0 2.957875 -1.078404 -0.216259 7 1 0 -0.065537 2.709494 0.187980 8 1 0 4.188436 0.668668 -0.530943 9 1 0 2.339030 2.272596 -0.110761 10 6 0 -0.285631 1.660332 0.471385 11 6 0 -0.738214 -1.133781 0.628395 12 1 0 1.505773 -2.631951 0.143113 13 1 0 3.771106 -1.779012 -0.402232 14 1 0 -1.002923 -0.954345 1.691051 15 16 0 -1.943011 -0.270880 -0.469025 16 8 0 -1.343145 1.308035 -0.427055 17 8 0 -3.209199 -0.339377 0.257066 18 1 0 -0.661793 1.639401 1.512030 19 1 0 -0.865188 -2.222477 0.490519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397527 0.000000 3 C 2.422107 1.398983 0.000000 4 C 2.803020 2.432642 1.410182 0.000000 5 C 2.424680 2.803695 2.431991 1.402790 0.000000 6 C 1.399157 2.422862 2.798540 2.424058 1.396653 7 H 4.081840 2.693715 2.194695 3.444165 4.614256 8 H 1.088646 2.157959 3.408268 3.891652 3.409962 9 H 2.158159 1.089421 2.161438 3.421225 3.893088 10 C 3.812693 2.535931 1.503052 2.499915 3.793227 11 C 4.284018 3.777716 2.489719 1.481424 2.516614 12 H 3.409521 3.891912 3.420411 2.164114 1.088228 13 H 2.159608 3.409022 3.887932 3.410640 2.156542 14 H 4.805957 4.199346 2.897371 2.150146 3.185184 15 S 5.171755 4.373158 3.076973 2.723819 3.888288 16 O 4.650170 3.518729 2.393373 2.889031 4.200712 17 O 6.457915 5.587904 4.220479 3.855915 5.044668 18 H 4.460999 3.248663 2.180260 2.892968 4.213674 19 H 4.841367 4.595943 3.432249 2.170468 2.663220 6 7 8 9 10 6 C 0.000000 7 H 4.863394 0.000000 8 H 2.159993 4.772642 0.000000 9 H 3.409296 2.462127 2.483836 0.000000 10 C 4.300449 1.108829 4.690985 2.757283 0.000000 11 C 3.791778 3.926478 5.372595 4.649644 2.834881 12 H 2.156677 5.567950 4.306404 4.981300 4.662679 13 H 1.089396 5.934212 2.486337 4.307125 5.389750 14 H 4.397857 4.069599 5.875512 4.982803 2.972983 15 S 4.973396 3.583183 6.203324 4.993346 2.713090 16 O 4.923241 1.993650 5.569378 3.819533 1.431658 17 O 6.229206 4.379840 7.507471 6.143333 3.548523 18 H 4.845146 1.803810 5.351708 3.469773 1.106742 19 H 4.052684 5.005529 5.911110 5.552858 3.925870 11 12 13 14 15 11 C 0.000000 12 H 2.741439 0.000000 13 H 4.670384 2.481258 0.000000 14 H 1.109732 3.391759 5.277619 0.000000 15 S 1.844034 4.224154 5.910166 2.452920 0.000000 16 O 2.728073 4.895397 5.973779 3.117770 1.689548 17 O 2.621971 5.244030 7.157645 2.702249 1.461209 18 H 2.911562 4.981638 5.916125 2.622201 3.035667 19 H 1.104713 2.431011 4.742245 1.751686 2.427171 16 17 18 19 16 O 0.000000 17 O 2.581500 0.000000 18 H 2.081850 3.461181 0.000000 19 H 3.678981 3.015785 3.999869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762813 0.6988329 0.5742217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881821961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779936086825E-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=9.29D-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 0.000142548 0.000096116 0.000440202 2 6 0.000035707 0.000018016 0.000279507 3 6 0.000011238 -0.000044076 -0.000105282 4 6 0.000018953 -0.000054604 -0.000304504 5 6 0.000131104 0.000023505 -0.000202913 6 6 0.000145504 0.000087598 0.000190013 7 1 -0.000005178 -0.000007507 -0.000024876 8 1 0.000000079 0.000007048 0.000068029 9 1 -0.000001774 -0.000002113 0.000039110 10 6 -0.000064222 -0.000082333 -0.000290821 11 6 0.000005575 -0.000223014 -0.000463378 12 1 0.000015270 0.000006629 -0.000033814 13 1 0.000014379 0.000012357 0.000025857 14 1 0.000014841 -0.000056654 -0.000059129 15 16 -0.000836461 -0.000002854 0.000199624 16 8 0.000120090 -0.000244622 -0.000594777 17 8 0.000259007 0.000458490 0.000940926 18 1 -0.000017232 -0.000004350 -0.000032780 19 1 0.000010570 0.000012370 -0.000070994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940926 RMS 0.000238757 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 = 0.021692372 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29971 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.197720 0.301479 -0.275640 2 6 0 2.154800 1.201673 -0.041487 3 6 0 0.873810 0.726299 0.259381 4 6 0 0.633046 -0.661808 0.318936 5 6 0 1.685475 -1.559300 0.084116 6 6 0 2.962072 -1.076230 -0.211570 7 1 0 -0.066987 2.707413 0.180223 8 1 0 4.193485 0.672901 -0.511490 9 1 0 2.339680 2.273746 -0.099104 10 6 0 -0.287337 1.658423 0.463985 11 6 0 -0.737486 -1.139352 0.616358 12 1 0 1.509059 -2.632019 0.133162 13 1 0 3.776982 -1.775593 -0.394817 14 1 0 -1.000206 -0.970511 1.681464 15 16 0 -1.950101 -0.270914 -0.467883 16 8 0 -1.340686 1.303653 -0.438542 17 8 0 -3.206438 -0.330674 0.276361 18 1 0 -0.667383 1.638344 1.503207 19 1 0 -0.862383 -2.227064 0.468485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397447 0.000000 3 C 2.422246 1.399085 0.000000 4 C 2.803389 2.432735 1.410090 0.000000 5 C 2.424625 2.803393 2.431765 1.402940 0.000000 6 C 1.399185 2.422697 2.798525 2.424365 1.396598 7 H 4.081010 2.693093 2.194579 3.443971 4.613589 8 H 1.088635 2.157947 3.408421 3.892014 3.409923 9 H 2.158062 1.089422 2.161453 3.421232 3.892787 10 C 3.812344 2.535381 1.502991 2.500323 3.793419 11 C 4.284565 3.778687 2.490856 1.481509 2.516025 12 H 3.409414 3.891616 3.420200 2.164173 1.088234 13 H 2.159624 3.408875 3.887910 3.410908 2.156515 14 H 4.803207 4.200120 2.900590 2.149254 3.179792 15 S 5.183112 4.381842 3.081853 2.728467 3.896416 16 O 4.650593 3.519442 2.392577 2.886594 4.198491 17 O 6.458913 5.584979 4.214962 3.853972 5.047504 18 H 4.459879 3.246765 2.180414 2.895568 4.216004 19 H 4.840629 4.595618 3.432265 2.169954 2.661809 6 7 8 9 10 6 C 0.000000 7 H 4.862577 0.000000 8 H 2.160043 4.771722 0.000000 9 H 3.409158 2.461329 2.483819 0.000000 10 C 4.300391 1.108808 4.690476 2.756250 0.000000 11 C 3.791593 3.929043 5.373153 4.650815 2.837851 12 H 2.156517 5.567375 4.306299 4.981004 4.663086 13 H 1.089388 5.933305 2.486405 4.307020 5.389684 14 H 4.392540 4.080655 5.872331 4.985024 2.983577 15 S 4.984343 3.582818 6.215813 5.001351 2.712103 16 O 4.922305 1.993920 5.570477 3.821177 1.431768 17 O 6.232532 4.369824 7.509109 6.138681 3.537352 18 H 4.845856 1.803793 5.349684 3.466059 1.106716 19 H 4.051339 5.006477 5.910325 5.552716 3.927812 11 12 13 14 15 11 C 0.000000 12 H 2.740164 0.000000 13 H 4.669871 2.481068 0.000000 14 H 1.109945 3.384414 5.270733 0.000000 15 S 1.843963 4.231059 5.921898 2.451821 0.000000 16 O 2.728542 4.892587 5.972788 3.127647 1.688641 17 O 2.620168 5.249058 7.162850 2.692799 1.461456 18 H 2.916678 4.984970 5.916911 2.636033 3.029163 19 H 1.104800 2.429026 4.740551 1.751925 2.426198 16 17 18 19 16 O 0.000000 17 O 2.581306 0.000000 18 H 2.082245 3.439329 0.000000 19 H 3.676607 3.021225 4.006252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815937 0.6978118 0.5734647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782077646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000147 -0.000156 -0.000229 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781145557572E-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=9.28D-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 0.000125809 0.000087748 0.000411785 2 6 0.000026645 0.000015182 0.000264641 3 6 0.000009014 -0.000040685 -0.000097014 4 6 0.000015965 -0.000050044 -0.000282298 5 6 0.000121341 0.000023255 -0.000190882 6 6 0.000128873 0.000082186 0.000174520 7 1 -0.000004935 -0.000007140 -0.000024072 8 1 -0.000001825 0.000005834 0.000063732 9 1 -0.000002529 -0.000002675 0.000037068 10 6 -0.000061632 -0.000076019 -0.000275607 11 6 0.000002630 -0.000210011 -0.000432366 12 1 0.000014444 0.000006892 -0.000031856 13 1 0.000012684 0.000011517 0.000023548 14 1 0.000014311 -0.000053508 -0.000058020 15 16 -0.000773897 -0.000004647 0.000201649 16 8 0.000107802 -0.000233332 -0.000554153 17 8 0.000271486 0.000434540 0.000866993 18 1 -0.000016097 -0.000003436 -0.000031282 19 1 0.000009912 0.000014343 -0.000066384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866993 RMS 0.000222718 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 = 0.023477244 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56900 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.201225 0.304059 -0.264371 2 6 0 2.155933 1.202432 -0.034322 3 6 0 0.873344 0.725049 0.256871 4 6 0 0.633345 -0.663313 0.311174 5 6 0 1.688092 -1.559013 0.079034 6 6 0 2.966129 -1.074064 -0.206937 7 1 0 -0.068459 2.705324 0.172186 8 1 0 4.198293 0.677084 -0.491991 9 1 0 2.340170 2.274855 -0.087312 10 6 0 -0.289089 1.656558 0.456476 11 6 0 -0.736779 -1.144962 0.604283 12 1 0 1.512315 -2.632057 0.123148 13 1 0 3.782683 -1.772183 -0.387541 14 1 0 -0.997496 -0.986878 1.671750 15 16 0 -1.957070 -0.270964 -0.466665 16 8 0 -1.338315 1.299206 -0.450003 17 8 0 -3.203255 -0.321845 0.295576 18 1 0 -0.672987 1.637510 1.494277 19 1 0 -0.859586 -2.231568 0.446247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397366 0.000000 3 C 2.422386 1.399186 0.000000 4 C 2.803760 2.432827 1.410000 0.000000 5 C 2.424569 2.803088 2.431539 1.403089 0.000000 6 C 1.399211 2.422529 2.798513 2.424672 1.396543 7 H 4.080133 2.692443 2.194459 3.443772 4.612886 8 H 1.088625 2.157935 3.408575 3.892376 3.409883 9 H 2.157963 1.089424 2.161467 3.421239 3.892483 10 C 3.811976 2.534807 1.502931 2.500760 3.793627 11 C 4.285102 3.779664 2.492014 1.481600 2.515418 12 H 3.409305 3.891317 3.419990 2.164231 1.088241 13 H 2.159640 3.408725 3.887890 3.411176 2.156488 14 H 4.800452 4.200937 2.903897 2.148372 3.174345 15 S 5.194187 4.390285 3.086549 2.732987 3.904365 16 O 4.651042 3.520216 2.391811 2.884149 4.196241 17 O 6.459308 5.581501 4.209055 3.851797 5.050025 18 H 4.458750 3.244795 2.180572 2.898279 4.218455 19 H 4.839893 4.595286 3.432272 2.169449 2.660421 6 7 8 9 10 6 C 0.000000 7 H 4.861711 0.000000 8 H 2.160093 4.770750 0.000000 9 H 3.409017 2.460515 2.483799 0.000000 10 C 4.300332 1.108787 4.689942 2.755177 0.000000 11 C 3.791389 3.931674 5.373696 4.651996 2.840913 12 H 2.156356 5.566766 4.306192 4.980706 4.663516 13 H 1.089380 5.932340 2.486473 4.306913 5.389615 14 H 4.387184 4.091963 5.869137 4.987306 2.994409 15 S 4.995028 3.582356 6.227995 5.009129 2.711031 16 O 4.921354 1.994197 5.571609 3.822916 1.431880 17 O 6.235354 4.359579 7.510062 6.133434 3.525951 18 H 4.846641 1.803776 5.347621 3.462188 1.106694 19 H 4.050007 5.007384 5.909541 5.552564 3.929770 11 12 13 14 15 11 C 0.000000 12 H 2.738863 0.000000 13 H 4.669332 2.480878 0.000000 14 H 1.110158 3.376971 5.263791 0.000000 15 S 1.843884 4.237838 5.933353 2.450741 0.000000 16 O 2.728977 4.889726 5.971762 3.137542 1.687770 17 O 2.618458 5.253895 7.167527 2.683560 1.461704 18 H 2.922038 4.988461 5.917790 2.650324 3.022653 19 H 1.104884 2.427076 4.738870 1.752178 2.425252 16 17 18 19 16 O 0.000000 17 O 2.581026 0.000000 18 H 2.082627 3.417340 0.000000 19 H 3.674072 3.026966 4.012848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866264 0.6968534 0.5727664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706597842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782271241489E-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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110377 0.000079470 0.000383394 2 6 0.000018426 0.000012134 0.000247926 3 6 0.000007374 -0.000037442 -0.000090197 4 6 0.000013360 -0.000045810 -0.000261034 5 6 0.000112485 0.000022899 -0.000177793 6 6 0.000113665 0.000076444 0.000161046 7 1 -0.000004630 -0.000006768 -0.000023176 8 1 -0.000003615 0.000004646 0.000059452 9 1 -0.000003206 -0.000003193 0.000034757 10 6 -0.000058225 -0.000069748 -0.000259845 11 6 -0.000000149 -0.000197098 -0.000402436 12 1 0.000013681 0.000007084 -0.000029720 13 1 0.000011083 0.000010693 0.000021607 14 1 0.000013838 -0.000050404 -0.000057155 15 16 -0.000713901 -0.000004758 0.000202677 16 8 0.000094409 -0.000220157 -0.000511632 17 8 0.000280561 0.000408121 0.000793590 18 1 -0.000014801 -0.000002586 -0.000029601 19 1 0.000009268 0.000016473 -0.000061861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793590 RMS 0.000206771 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 = 0.025583448 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83830 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.204561 0.306602 -0.253068 2 6 0 2.156929 1.203158 -0.027114 3 6 0 0.872796 0.723793 0.254349 4 6 0 0.633606 -0.664813 0.303424 5 6 0 1.690660 -1.558715 0.073952 6 6 0 2.970063 -1.071911 -0.202318 7 1 0 -0.069935 2.703230 0.163864 8 1 0 4.202873 0.681210 -0.472441 9 1 0 2.340494 2.275919 -0.075449 10 6 0 -0.290873 1.654741 0.448858 11 6 0 -0.736093 -1.150614 0.592133 12 1 0 1.515558 -2.632068 0.113122 13 1 0 3.788238 -1.768787 -0.380319 14 1 0 -0.994786 -1.003482 1.661876 15 16 0 -1.963927 -0.271014 -0.465371 16 8 0 -1.336063 1.294720 -0.461395 17 8 0 -3.199655 -0.312924 0.314708 18 1 0 -0.678552 1.636903 1.485255 19 1 0 -0.856795 -2.235983 0.423743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.422530 1.399289 0.000000 4 C 2.804130 2.432917 1.409911 0.000000 5 C 2.424510 2.802778 2.431314 1.403239 0.000000 6 C 1.399236 2.422359 2.798504 2.424981 1.396487 7 H 4.079214 2.691767 2.194334 3.443569 4.612153 8 H 1.088614 2.157923 3.408731 3.892738 3.409842 9 H 2.157862 1.089425 2.161481 3.421245 3.892174 10 C 3.811593 2.534208 1.502872 2.501228 3.793854 11 C 4.285627 3.780646 2.493195 1.481698 2.514793 12 H 3.409195 3.891013 3.419779 2.164289 1.088247 13 H 2.159655 3.408575 3.887873 3.411446 2.156461 14 H 4.797692 4.201815 2.907313 2.147498 3.168818 15 S 5.204996 4.398489 3.091058 2.737390 3.912167 16 O 4.651564 3.521075 2.391089 2.881721 4.194012 17 O 6.459116 5.577485 4.202771 3.849395 5.052241 18 H 4.457582 3.242737 2.180729 2.901100 4.221009 19 H 4.839156 4.594942 3.432266 2.168950 2.659055 6 7 8 9 10 6 C 0.000000 7 H 4.860799 0.000000 8 H 2.160143 4.769731 0.000000 9 H 3.408873 2.459682 2.483777 0.000000 10 C 4.300274 1.108768 4.689382 2.754061 0.000000 11 C 3.791166 3.934374 5.374223 4.653190 2.844075 12 H 2.156195 5.566127 4.306084 4.980403 4.663973 13 H 1.089372 5.931321 2.486543 4.306803 5.389547 14 H 4.381772 4.103548 5.865931 4.989675 3.005504 15 S 5.005486 3.581797 6.239888 5.016667 2.709881 16 O 4.920445 1.994474 5.572820 3.824758 1.431990 17 O 6.237692 4.349148 7.510348 6.127608 3.514358 18 H 4.847470 1.803758 5.345486 3.458146 1.106676 19 H 4.048686 5.008244 5.908756 5.552396 3.931746 11 12 13 14 15 11 C 0.000000 12 H 2.737533 0.000000 13 H 4.668765 2.480688 0.000000 14 H 1.110369 3.369386 5.256764 0.000000 15 S 1.843797 4.244531 5.944574 2.449678 0.000000 16 O 2.729386 4.886868 5.970771 3.147456 1.686936 17 O 2.616836 5.258546 7.171698 2.674543 1.461952 18 H 2.927666 4.992092 5.918725 2.665114 3.016169 19 H 1.104966 2.425166 4.737206 1.752448 2.424328 16 17 18 19 16 O 0.000000 17 O 2.580665 0.000000 18 H 2.082991 3.395286 0.000000 19 H 3.671380 3.032991 4.019679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913778 0.6959533 0.5721212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651760105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783313314380E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-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 0.000096124 0.000071324 0.000354971 2 6 0.000011035 0.000008990 0.000229863 3 6 0.000006312 -0.000034265 -0.000084399 4 6 0.000011082 -0.000041858 -0.000240446 5 6 0.000104294 0.000022466 -0.000163919 6 6 0.000099625 0.000070455 0.000149074 7 1 -0.000004276 -0.000006390 -0.000022172 8 1 -0.000005300 0.000003493 0.000055172 9 1 -0.000003798 -0.000003657 0.000032241 10 6 -0.000054188 -0.000063548 -0.000243512 11 6 -0.000002784 -0.000184180 -0.000373255 12 1 0.000012961 0.000007212 -0.000027449 13 1 0.000009554 0.000009877 0.000019943 14 1 0.000013413 -0.000047317 -0.000056512 15 16 -0.000656157 -0.000003681 0.000202705 16 8 0.000080529 -0.000205494 -0.000468058 17 8 0.000286341 0.000379618 0.000720894 18 1 -0.000013401 -0.000001809 -0.000027774 19 1 0.000008634 0.000018763 -0.000057366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720894 RMS 0.000190937 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 = 0.028091684 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.10760 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.207738 0.309101 -0.241732 2 6 0 2.157788 1.203846 -0.019896 3 6 0 0.872169 0.722527 0.251788 4 6 0 0.633833 -0.666310 0.295672 5 6 0 1.693188 -1.558410 0.068894 6 6 0 2.973890 -1.069776 -0.197674 7 1 0 -0.071400 2.701133 0.155252 8 1 0 4.207232 0.685271 -0.452837 9 1 0 2.340652 2.276929 -0.063569 10 6 0 -0.292677 1.652974 0.441131 11 6 0 -0.735424 -1.156312 0.579880 12 1 0 1.518801 -2.632055 0.103127 13 1 0 3.793670 -1.765413 -0.373075 14 1 0 -0.992071 -1.020354 1.651810 15 16 0 -1.970682 -0.271051 -0.464001 16 8 0 -1.333955 1.290221 -0.472683 17 8 0 -3.195644 -0.303941 0.333756 18 1 0 -0.684034 1.636528 1.476153 19 1 0 -0.854011 -2.240302 0.400915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397202 0.000000 3 C 2.422678 1.399392 0.000000 4 C 2.804500 2.433004 1.409822 0.000000 5 C 2.424448 2.802462 2.431089 1.403390 0.000000 6 C 1.399260 2.422186 2.798499 2.425292 1.396431 7 H 4.078255 2.691064 2.194203 3.443363 4.611392 8 H 1.088604 2.157911 3.408890 3.893100 3.409799 9 H 2.157759 1.089428 2.161494 3.421248 3.891860 10 C 3.811195 2.533583 1.502814 2.501731 3.794102 11 C 4.286142 3.781634 2.494401 1.481803 2.514149 12 H 3.409081 3.890703 3.419569 2.164346 1.088254 13 H 2.159670 3.408422 3.887861 3.411718 2.156435 14 H 4.794930 4.202770 2.910857 2.146630 3.163185 15 S 5.215555 4.406452 3.095376 2.741683 3.919848 16 O 4.652194 3.522037 2.390422 2.879335 4.191849 17 O 6.458352 5.572946 4.196124 3.846772 5.054159 18 H 4.456353 3.240575 2.180880 2.904027 4.223646 19 H 4.838415 4.594580 3.432243 2.168457 2.657713 6 7 8 9 10 6 C 0.000000 7 H 4.859846 0.000000 8 H 2.160193 4.768665 0.000000 9 H 3.408725 2.458826 2.483752 0.000000 10 C 4.300221 1.108750 4.688796 2.752901 0.000000 11 C 3.790922 3.937147 5.374736 4.654397 2.847344 12 H 2.156033 5.565461 4.305974 4.980095 4.664459 13 H 1.089364 5.930255 2.486614 4.306690 5.389483 14 H 4.376286 4.115433 5.862717 4.992158 3.016883 15 S 5.015743 3.581149 6.251504 5.023957 2.708660 16 O 4.919629 1.994749 5.574147 3.826709 1.432098 17 O 6.239557 4.338576 7.509983 6.121220 3.502608 18 H 4.848318 1.803742 5.343255 3.453922 1.106663 19 H 4.047377 5.009053 5.907965 5.552205 3.933740 11 12 13 14 15 11 C 0.000000 12 H 2.736172 0.000000 13 H 4.668171 2.480497 0.000000 14 H 1.110579 3.361618 5.249627 0.000000 15 S 1.843701 4.251172 5.955597 2.448630 0.000000 16 O 2.729772 4.884058 5.969871 3.157390 1.686140 17 O 2.615300 5.263012 7.175376 2.665755 1.462200 18 H 2.933582 4.995846 5.919685 2.680441 3.009738 19 H 1.105045 2.423300 4.735558 1.752733 2.423423 16 17 18 19 16 O 0.000000 17 O 2.580229 0.000000 18 H 2.083336 3.373230 0.000000 19 H 3.668529 3.039284 4.026765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958446 0.6951077 0.5715248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614418990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784272061729E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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=6.16D-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 0.000082917 0.000063423 0.000326515 2 6 0.000004496 0.000005839 0.000210857 3 6 0.000005786 -0.000031136 -0.000079221 4 6 0.000009090 -0.000038083 -0.000220365 5 6 0.000096649 0.000021962 -0.000149528 6 6 0.000086503 0.000064259 0.000138135 7 1 -0.000003894 -0.000006014 -0.000021053 8 1 -0.000006873 0.000002381 0.000050897 9 1 -0.000004299 -0.000004062 0.000029573 10 6 -0.000049662 -0.000057441 -0.000226595 11 6 -0.000005336 -0.000171250 -0.000344533 12 1 0.000012267 0.000007278 -0.000025080 13 1 0.000008083 0.000009064 0.000018478 14 1 0.000013024 -0.000044200 -0.000056064 15 16 -0.000600480 -0.000001794 0.000201825 16 8 0.000066662 -0.000189779 -0.000424182 17 8 0.000289006 0.000349452 0.000649024 18 1 -0.000011955 -0.000001112 -0.000025829 19 1 0.000008018 0.000021213 -0.000052854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649024 RMS 0.000175258 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 = 0.031106086 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.37691 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.210761 0.311552 -0.230362 2 6 0 2.158514 1.204491 -0.012698 3 6 0 0.871465 0.721250 0.249163 4 6 0 0.634027 -0.667804 0.287904 5 6 0 1.695685 -1.558100 0.063881 6 6 0 2.977621 -1.067666 -0.192972 7 1 0 -0.072841 2.699036 0.146353 8 1 0 4.211379 0.689260 -0.433181 9 1 0 2.340642 2.277881 -0.051724 10 6 0 -0.294491 1.651263 0.433295 11 6 0 -0.734773 -1.162058 0.567494 12 1 0 1.522053 -2.632020 0.093205 13 1 0 3.798995 -1.762067 -0.365743 14 1 0 -0.989348 -1.037524 1.641521 15 16 0 -1.977341 -0.271063 -0.462554 16 8 0 -1.332013 1.285731 -0.483839 17 8 0 -3.191226 -0.294929 0.352718 18 1 0 -0.689396 1.636388 1.466986 19 1 0 -0.851232 -2.244515 0.377708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397120 0.000000 3 C 2.422830 1.399496 0.000000 4 C 2.804870 2.433086 1.409733 0.000000 5 C 2.424383 2.802140 2.430865 1.403542 0.000000 6 C 1.399283 2.422011 2.798500 2.425606 1.396374 7 H 4.077259 2.690336 2.194065 3.443154 4.610607 8 H 1.088593 2.157898 3.409053 3.893460 3.409753 9 H 2.157654 1.089431 2.161507 3.421248 3.891540 10 C 3.810782 2.532932 1.502758 2.502270 3.794374 11 C 4.286647 3.782629 2.495633 1.481915 2.513483 12 H 3.408965 3.890388 3.419358 2.164404 1.088261 13 H 2.159686 3.408268 3.887854 3.411992 2.156408 14 H 4.792168 4.203820 2.914545 2.145768 3.157427 15 S 5.225874 4.414173 3.099503 2.745876 3.927431 16 O 4.652964 3.523116 2.389820 2.877012 4.189788 17 O 6.457031 5.567900 4.189129 3.843930 5.055781 18 H 4.455043 3.238299 2.181021 2.907057 4.226353 19 H 4.837667 4.594196 3.432196 2.167967 2.656396 6 7 8 9 10 6 C 0.000000 7 H 4.858859 0.000000 8 H 2.160242 4.767557 0.000000 9 H 3.408574 2.457947 2.483724 0.000000 10 C 4.300175 1.108735 4.688186 2.751693 0.000000 11 C 3.790658 3.939995 5.375235 4.655619 2.850725 12 H 2.155871 5.564771 4.305863 4.979781 4.664976 13 H 1.089357 5.929149 2.486688 4.306575 5.389426 14 H 4.370712 4.127638 5.859499 4.994779 3.028566 15 S 5.025823 3.580416 6.262854 5.030991 2.707373 16 O 4.918946 1.995016 5.575620 3.828770 1.432201 17 O 6.240960 4.327903 7.508983 6.114285 3.490735 18 H 4.849163 1.803727 5.340906 3.449510 1.106656 19 H 4.046081 5.009802 5.907166 5.551985 3.935751 11 12 13 14 15 11 C 0.000000 12 H 2.734776 0.000000 13 H 4.667547 2.480306 0.000000 14 H 1.110789 3.353630 5.242357 0.000000 15 S 1.843596 4.257786 5.966450 2.447596 0.000000 16 O 2.730140 4.881336 5.969109 3.167347 1.685380 17 O 2.613848 5.267290 7.178571 2.657203 1.462449 18 H 2.939803 4.999708 5.920646 2.696338 3.003380 19 H 1.105122 2.421484 4.733930 1.753034 2.422535 16 17 18 19 16 O 0.000000 17 O 2.579726 0.000000 18 H 2.083659 3.351228 0.000000 19 H 3.665522 3.045830 4.034120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000224 0.6943137 0.5709732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591883789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785147939546E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-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 0.000070691 0.000055787 0.000298054 2 6 -0.000001220 0.000002766 0.000191278 3 6 0.000005753 -0.000028001 -0.000074344 4 6 0.000007340 -0.000034488 -0.000200613 5 6 0.000089388 0.000021412 -0.000134840 6 6 0.000074156 0.000057948 0.000127849 7 1 -0.000003497 -0.000005644 -0.000019814 8 1 -0.000008341 0.000001316 0.000046623 9 1 -0.000004709 -0.000004408 0.000026828 10 6 -0.000044820 -0.000051472 -0.000209170 11 6 -0.000007778 -0.000158268 -0.000316045 12 1 0.000011584 0.000007293 -0.000022659 13 1 0.000006648 0.000008263 0.000017132 14 1 0.000012667 -0.000041034 -0.000055799 15 16 -0.000546710 0.000000454 0.000199996 16 8 0.000053250 -0.000173330 -0.000380575 17 8 0.000288681 0.000318084 0.000578182 18 1 -0.000010494 -0.000000503 -0.000023807 19 1 0.000007414 0.000023825 -0.000048274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578182 RMS 0.000159779 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 = 0.034769862 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.64621 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.213635 0.313948 -0.218961 2 6 0 2.159107 1.205091 -0.005543 3 6 0 0.870686 0.719963 0.246457 4 6 0 0.634192 -0.669294 0.280112 5 6 0 1.698156 -1.557788 0.058934 6 6 0 2.981265 -1.065585 -0.188185 7 1 0 -0.074247 2.696943 0.137169 8 1 0 4.215317 0.693171 -0.413477 9 1 0 2.340464 2.278773 -0.039955 10 6 0 -0.296305 1.649610 0.425354 11 6 0 -0.734138 -1.167850 0.554952 12 1 0 1.525322 -2.631966 0.083393 13 1 0 3.804227 -1.758757 -0.358269 14 1 0 -0.986615 -1.055016 1.630981 15 16 0 -1.983909 -0.271039 -0.461031 16 8 0 -1.330252 1.281270 -0.494840 17 8 0 -3.186404 -0.285918 0.371594 18 1 0 -0.694608 1.636485 1.457763 19 1 0 -0.848459 -2.248611 0.354077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397037 0.000000 3 C 2.422989 1.399601 0.000000 4 C 2.805239 2.433164 1.409644 0.000000 5 C 2.424314 2.801809 2.430642 1.403696 0.000000 6 C 1.399305 2.421833 2.798507 2.425923 1.396317 7 H 4.076231 2.689583 2.193921 3.442944 4.609801 8 H 1.088582 2.157886 3.409221 3.893820 3.409704 9 H 2.157546 1.089434 2.161520 3.421243 3.891213 10 C 3.810356 2.532255 1.502703 2.502846 3.794673 11 C 4.287141 3.783632 2.496891 1.482033 2.512795 12 H 3.408846 3.890064 3.419146 2.164461 1.088268 13 H 2.159702 3.408113 3.887854 3.412270 2.156382 14 H 4.789410 4.204981 2.918394 2.144911 3.151525 15 S 5.235960 4.421653 3.103439 2.749973 3.934932 16 O 4.653894 3.524321 2.389291 2.874768 4.187860 17 O 6.455161 5.562359 4.181798 3.840873 5.057108 18 H 4.453636 3.235901 2.181151 2.910187 4.229116 19 H 4.836909 4.593783 3.432123 2.167479 2.655107 6 7 8 9 10 6 C 0.000000 7 H 4.857841 0.000000 8 H 2.160292 4.766410 0.000000 9 H 3.408420 2.457045 2.483691 0.000000 10 C 4.300137 1.108722 4.687552 2.750438 0.000000 11 C 3.790373 3.942920 5.375718 4.656855 2.854221 12 H 2.155707 5.564061 4.305750 4.979460 4.665528 13 H 1.089349 5.928008 2.486763 4.306457 5.389378 14 H 4.365037 4.140179 5.856283 4.997563 3.040570 15 S 5.035742 3.579604 6.273943 5.037762 2.706027 16 O 4.918429 1.995273 5.577258 3.830939 1.432298 17 O 6.241905 4.317168 7.507358 6.106823 3.478769 18 H 4.849987 1.803715 5.338421 3.444903 1.106655 19 H 4.044797 5.010484 5.906356 5.551729 3.937776 11 12 13 14 15 11 C 0.000000 12 H 2.733342 0.000000 13 H 4.666894 2.480115 0.000000 14 H 1.110998 3.345389 5.234934 0.000000 15 S 1.843480 4.264396 5.977155 2.446575 0.000000 16 O 2.730495 4.878736 5.968525 3.177331 1.684658 17 O 2.612477 5.271372 7.181287 2.648894 1.462697 18 H 2.946341 5.003664 5.921584 2.712831 2.997118 19 H 1.105198 2.419724 4.732323 1.753351 2.421660 16 17 18 19 16 O 0.000000 17 O 2.579164 0.000000 18 H 2.083958 3.329331 0.000000 19 H 3.662355 3.052615 4.041752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039056 0.6935691 0.5704633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581908655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785941612352E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-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 0.000059369 0.000048475 0.000269631 2 6 -0.000006124 -0.000000154 0.000171480 3 6 0.000006179 -0.000024861 -0.000069538 4 6 0.000005779 -0.000031042 -0.000181109 5 6 0.000082413 0.000020837 -0.000120104 6 6 0.000062471 0.000051598 0.000117914 7 1 -0.000003099 -0.000005284 -0.000018459 8 1 -0.000009700 0.000000307 0.000042351 9 1 -0.000005027 -0.000004693 0.000024052 10 6 -0.000039798 -0.000045682 -0.000191288 11 6 -0.000010120 -0.000145248 -0.000287582 12 1 0.000010901 0.000007254 -0.000020228 13 1 0.000005246 0.000007478 0.000015856 14 1 0.000012333 -0.000037800 -0.000055690 15 16 -0.000494691 0.000002758 0.000197226 16 8 0.000040636 -0.000156503 -0.000337747 17 8 0.000285458 0.000285964 0.000508564 18 1 -0.000009054 0.000000018 -0.000021736 19 1 0.000006827 0.000026583 -0.000043594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508564 RMS 0.000144552 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 = 0.039264584 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.91551 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.216363 0.316286 -0.207531 2 6 0 2.159571 1.205644 0.001548 3 6 0 0.869835 0.718664 0.243656 4 6 0 0.634328 -0.670780 0.272290 5 6 0 1.700606 -1.557477 0.054071 6 6 0 2.984826 -1.063539 -0.183291 7 1 0 -0.075605 2.694855 0.127704 8 1 0 4.219048 0.696996 -0.393732 9 1 0 2.340122 2.279601 -0.028301 10 6 0 -0.298111 1.648021 0.417311 11 6 0 -0.733518 -1.173688 0.542232 12 1 0 1.528610 -2.631895 0.073725 13 1 0 3.809372 -1.755489 -0.350610 14 1 0 -0.983873 -1.072851 1.620161 15 16 0 -1.990390 -0.270971 -0.459431 16 8 0 -1.328685 1.276857 -0.505670 17 8 0 -3.181183 -0.276936 0.390381 18 1 0 -0.699647 1.636822 1.448496 19 1 0 -0.845690 -2.252575 0.329981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396954 0.000000 3 C 2.423154 1.399709 0.000000 4 C 2.805608 2.433235 1.409553 0.000000 5 C 2.424241 2.801471 2.430420 1.403851 0.000000 6 C 1.399327 2.421653 2.798521 2.426243 1.396258 7 H 4.075172 2.688806 2.193771 3.442733 4.608977 8 H 1.088572 2.157873 3.409394 3.894177 3.409652 9 H 2.157436 1.089438 2.161534 3.421234 3.890878 10 C 3.809918 2.531553 1.502650 2.503460 3.795000 11 C 4.287625 3.784643 2.498176 1.482156 2.512082 12 H 3.408723 3.889733 3.418934 2.164518 1.088276 13 H 2.159718 3.407956 3.887861 3.412550 2.156355 14 H 4.786663 4.206267 2.922418 2.144059 3.145461 15 S 5.245818 4.428891 3.107185 2.753981 3.942364 16 O 4.655002 3.525659 2.388840 2.872618 4.186091 17 O 6.452752 5.556337 4.174146 3.837601 5.058137 18 H 4.452120 3.233373 2.181267 2.913413 4.231924 19 H 4.836139 4.593336 3.432017 2.166992 2.653849 6 7 8 9 10 6 C 0.000000 7 H 4.856798 0.000000 8 H 2.160341 4.765227 0.000000 9 H 3.408262 2.456117 2.483655 0.000000 10 C 4.300111 1.108712 4.686894 2.749134 0.000000 11 C 3.790066 3.945922 5.376188 4.658108 2.857835 12 H 2.155543 5.563334 4.305635 4.979132 4.666117 13 H 1.089342 5.926837 2.486841 4.306336 5.389341 14 H 4.359254 4.153070 5.853077 5.000530 3.052910 15 S 5.045512 3.578722 6.284776 5.044267 2.704628 16 O 4.918105 1.995517 5.579078 3.833213 1.432389 17 O 6.242396 4.306408 7.505118 6.098851 3.466740 18 H 4.850775 1.803705 5.335789 3.440100 1.106661 19 H 4.043527 5.011088 5.905532 5.551431 3.939811 11 12 13 14 15 11 C 0.000000 12 H 2.731866 0.000000 13 H 4.666209 2.479924 0.000000 14 H 1.111205 3.336863 5.227344 0.000000 15 S 1.843354 4.271016 5.987727 2.445566 0.000000 16 O 2.730840 4.876287 5.968148 3.187347 1.683973 17 O 2.611184 5.275249 7.183526 2.640835 1.462943 18 H 2.953206 5.007701 5.922483 2.729942 2.990966 19 H 1.105274 2.418027 4.730740 1.753683 2.420798 16 17 18 19 16 O 0.000000 17 O 2.578552 0.000000 18 H 2.084233 3.307581 0.000000 19 H 3.659028 3.059628 4.049668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074880 0.6928721 0.5699928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582640901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786653975243E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.000048911 0.000041532 0.000241329 2 6 -0.000010244 -0.000002877 0.000151767 3 6 0.000007012 -0.000021700 -0.000064620 4 6 0.000004385 -0.000027749 -0.000161789 5 6 0.000075642 0.000020251 -0.000105530 6 6 0.000051374 0.000045281 0.000108066 7 1 -0.000002711 -0.000004939 -0.000016995 8 1 -0.000010945 -0.000000642 0.000038094 9 1 -0.000005255 -0.000004920 0.000021286 10 6 -0.000034709 -0.000040114 -0.000173036 11 6 -0.000012372 -0.000132216 -0.000259023 12 1 0.000010211 0.000007171 -0.000017815 13 1 0.000003873 0.000006711 0.000014607 14 1 0.000012022 -0.000034480 -0.000055717 15 16 -0.000444371 0.000004841 0.000193566 16 8 0.000029082 -0.000139610 -0.000296097 17 8 0.000279500 0.000253535 0.000440337 18 1 -0.000007661 0.000000446 -0.000019647 19 1 0.000006257 0.000029477 -0.000038784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444371 RMS 0.000129641 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 28 Maximum DWI gradient std dev = 0.044862149 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.18481 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.218947 0.318562 -0.196078 2 6 0 2.159908 1.206146 0.008557 3 6 0 0.868915 0.717357 0.240751 4 6 0 0.634437 -0.672261 0.264436 5 6 0 1.703036 -1.557167 0.049309 6 6 0 2.988307 -1.061533 -0.178270 7 1 0 -0.076909 2.692777 0.117964 8 1 0 4.222575 0.700732 -0.373958 9 1 0 2.339617 2.280365 -0.016792 10 6 0 -0.299904 1.646498 0.409170 11 6 0 -0.732915 -1.179567 0.529318 12 1 0 1.531919 -2.631811 0.064232 13 1 0 3.814432 -1.752271 -0.342727 14 1 0 -0.981122 -1.091047 1.609036 15 16 0 -1.996787 -0.270853 -0.457754 16 8 0 -1.327320 1.272508 -0.516314 17 8 0 -3.175564 -0.268009 0.409078 18 1 0 -0.704494 1.637401 1.439193 19 1 0 -0.842926 -2.256390 0.305386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396870 0.000000 3 C 2.423325 1.399818 0.000000 4 C 2.805975 2.433300 1.409461 0.000000 5 C 2.424162 2.801124 2.430199 1.404009 0.000000 6 C 1.399347 2.421470 2.798544 2.426566 1.396198 7 H 4.074087 2.688009 2.193615 3.442521 4.608139 8 H 1.088561 2.157859 3.409572 3.894534 3.409596 9 H 2.157322 1.089442 2.161547 3.421218 3.890535 10 C 3.809468 2.530825 1.502600 2.504114 3.795357 11 C 4.288100 3.785663 2.499490 1.482286 2.511343 12 H 3.408596 3.889394 3.418722 2.164576 1.088284 13 H 2.159736 3.407798 3.887876 3.412834 2.156329 14 H 4.783933 4.207696 2.926631 2.143213 3.139223 15 S 5.255451 4.435887 3.110743 2.757903 3.949735 16 O 4.656298 3.527131 2.388470 2.870573 4.184501 17 O 6.449811 5.549849 4.166185 3.834117 5.058864 18 H 4.450488 3.230712 2.181367 2.916733 4.234766 19 H 4.835355 4.592851 3.431873 2.166505 2.652623 6 7 8 9 10 6 C 0.000000 7 H 4.855733 0.000000 8 H 2.160391 4.764011 0.000000 9 H 3.408101 2.455166 2.483615 0.000000 10 C 4.300098 1.108705 4.686212 2.747781 0.000000 11 C 3.789736 3.949001 5.376645 4.659380 2.861569 12 H 2.155376 5.562594 4.305518 4.978797 4.666742 13 H 1.089335 5.925642 2.486922 4.306213 5.389318 14 H 4.353355 4.166320 5.849889 5.003703 3.065597 15 S 5.055141 3.577777 6.295353 5.050502 2.703184 16 O 4.917993 1.995746 5.581087 3.835587 1.432471 17 O 6.242433 4.295657 7.502272 6.090386 3.454673 18 H 4.851516 1.803699 5.332999 3.435100 1.106673 19 H 4.042271 5.011603 5.904692 5.551084 3.941850 11 12 13 14 15 11 C 0.000000 12 H 2.730345 0.000000 13 H 4.665492 2.479733 0.000000 14 H 1.111411 3.328024 5.219573 0.000000 15 S 1.843216 4.277658 5.998175 2.444568 0.000000 16 O 2.731178 4.874011 5.968001 3.197398 1.683324 17 O 2.609968 5.278909 7.185284 2.633033 1.463189 18 H 2.960404 5.011809 5.923328 2.747689 2.984939 19 H 1.105349 2.416399 4.729184 1.754032 2.419945 16 17 18 19 16 O 0.000000 17 O 2.577896 0.000000 18 H 2.084482 3.286018 0.000000 19 H 3.655537 3.066857 4.057868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107629 0.6922215 0.5695596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592604530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787286160221E-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=8.98D-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 0.000039281 0.000035009 0.000213250 2 6 -0.000013596 -0.000005367 0.000132380 3 6 0.000008192 -0.000018540 -0.000059443 4 6 0.000003121 -0.000024589 -0.000142635 5 6 0.000069049 0.000019667 -0.000091305 6 6 0.000040810 0.000039060 0.000098117 7 1 -0.000002343 -0.000004613 -0.000015433 8 1 -0.000012073 -0.000001525 0.000033866 9 1 -0.000005395 -0.000005091 0.000018564 10 6 -0.000029647 -0.000034813 -0.000154504 11 6 -0.000014530 -0.000119213 -0.000230281 12 1 0.000009512 0.000007050 -0.000015458 13 1 0.000002528 0.000005970 0.000013347 14 1 0.000011730 -0.000031061 -0.000055862 15 16 -0.000395726 0.000006486 0.000189046 16 8 0.000018770 -0.000122921 -0.000255949 17 8 0.000270950 0.000221218 0.000373689 18 1 -0.000006336 0.000000782 -0.000017565 19 1 0.000005704 0.000032489 -0.000033824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395726 RMS 0.000115114 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 = 0.051949207 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.45411 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.221388 0.320772 -0.184608 2 6 0 2.160121 1.206599 0.015468 3 6 0 0.867930 0.716042 0.237734 4 6 0 0.634520 -0.673735 0.256548 5 6 0 1.705445 -1.556862 0.044663 6 6 0 2.991708 -1.059570 -0.173109 7 1 0 -0.078150 2.690712 0.107955 8 1 0 4.225898 0.704373 -0.354166 9 1 0 2.338954 2.281065 -0.005456 10 6 0 -0.301676 1.645046 0.400934 11 6 0 -0.732327 -1.185485 0.516195 12 1 0 1.535247 -2.631715 0.054942 13 1 0 3.819409 -1.749110 -0.334596 14 1 0 -0.978366 -1.109615 1.597581 15 16 0 -2.003101 -0.270680 -0.455998 16 8 0 -1.326164 1.268236 -0.526763 17 8 0 -3.169553 -0.259163 0.427682 18 1 0 -0.709136 1.638224 1.429864 19 1 0 -0.840167 -2.260040 0.280263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.423504 1.399930 0.000000 4 C 2.806340 2.433358 1.409366 0.000000 5 C 2.424079 2.800768 2.429980 1.404169 0.000000 6 C 1.399368 2.421285 2.798575 2.426892 1.396136 7 H 4.072978 2.687192 2.193452 3.442308 4.607288 8 H 1.088550 2.157846 3.409756 3.894888 3.409536 9 H 2.157205 1.089447 2.161562 3.421196 3.890184 10 C 3.809007 2.530071 1.502551 2.504806 3.795745 11 C 4.288565 3.786693 2.500833 1.482422 2.510577 12 H 3.408465 3.889046 3.418508 2.164634 1.088293 13 H 2.159755 3.407639 3.887900 3.413122 2.156303 14 H 4.781227 4.209279 2.931044 2.142373 3.132799 15 S 5.264860 4.442640 3.114114 2.761743 3.957050 16 O 4.657787 3.528738 2.388183 2.868642 4.183104 17 O 6.446343 5.542905 4.157929 3.830421 5.059282 18 H 4.448732 3.227917 2.181452 2.920143 4.237636 19 H 4.834555 4.592323 3.431686 2.166017 2.651435 6 7 8 9 10 6 C 0.000000 7 H 4.854651 0.000000 8 H 2.160441 4.762765 0.000000 9 H 3.407937 2.454192 2.483569 0.000000 10 C 4.300099 1.108701 4.685506 2.746379 0.000000 11 C 3.789384 3.952153 5.377089 4.660671 2.865423 12 H 2.155209 5.561842 4.305399 4.978453 4.667406 13 H 1.089327 5.924427 2.487006 4.306088 5.389308 14 H 4.347336 4.179936 5.846729 5.007100 3.078641 15 S 5.064631 3.576776 6.305675 5.056464 2.701701 16 O 4.918106 1.995957 5.583290 3.838055 1.432544 17 O 6.242014 4.284946 7.498826 6.081448 3.442593 18 H 4.852201 1.803696 5.330047 3.429903 1.106692 19 H 4.041032 5.012016 5.903835 5.550683 3.943885 11 12 13 14 15 11 C 0.000000 12 H 2.728777 0.000000 13 H 4.664742 2.479542 0.000000 14 H 1.111615 3.318851 5.211613 0.000000 15 S 1.843067 4.284326 6.008504 2.443580 0.000000 16 O 2.731510 4.871926 5.968101 3.207487 1.682710 17 O 2.608827 5.282336 7.186557 2.625497 1.463432 18 H 2.967939 5.015978 5.924110 2.766086 2.979050 19 H 1.105424 2.414850 4.727658 1.754395 2.419101 16 17 18 19 16 O 0.000000 17 O 2.577207 0.000000 18 H 2.084707 3.264674 0.000000 19 H 3.651878 3.074294 4.066351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137240 0.6916167 0.5691626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610661685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787839543044E-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=9.69D-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 0.000030462 0.000028924 0.000185507 2 6 -0.000016224 -0.000007599 0.000113537 3 6 0.000009670 -0.000015382 -0.000053941 4 6 0.000001973 -0.000021583 -0.000123655 5 6 0.000062594 0.000019095 -0.000077594 6 6 0.000030771 0.000033006 0.000087925 7 1 -0.000002002 -0.000004311 -0.000013784 8 1 -0.000013080 -0.000002338 0.000029685 9 1 -0.000005452 -0.000005209 0.000015920 10 6 -0.000024695 -0.000029814 -0.000135802 11 6 -0.000016590 -0.000106296 -0.000201314 12 1 0.000008802 0.000006897 -0.000013183 13 1 0.000001214 0.000005262 0.000012054 14 1 0.000011456 -0.000027536 -0.000056109 15 16 -0.000348779 0.000007535 0.000183707 16 8 0.000009824 -0.000106670 -0.000217541 17 8 0.000259979 0.000189392 0.000308803 18 1 -0.000005093 0.000001024 -0.000015515 19 1 0.000005170 0.000035602 -0.000028700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348779 RMS 0.000101051 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 = 0.061105717 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.72341 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.223685 0.322915 -0.173126 2 6 0 2.160212 1.207002 0.022272 3 6 0 0.866882 0.714721 0.234602 4 6 0 0.634577 -0.675199 0.248628 5 6 0 1.707833 -1.556563 0.040145 6 6 0 2.995028 -1.057655 -0.167798 7 1 0 -0.079321 2.688663 0.097684 8 1 0 4.229017 0.707916 -0.334370 9 1 0 2.338136 2.281700 0.005688 10 6 0 -0.303423 1.643669 0.392609 11 6 0 -0.731755 -1.191436 0.502852 12 1 0 1.538591 -2.631609 0.045877 13 1 0 3.824300 -1.746012 -0.326196 14 1 0 -0.975607 -1.128566 1.585774 15 16 0 -2.009332 -0.270448 -0.454165 16 8 0 -1.325218 1.264052 -0.537011 17 8 0 -3.163151 -0.250418 0.446189 18 1 0 -0.713562 1.639292 1.420515 19 1 0 -0.837412 -2.263504 0.254591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396699 0.000000 3 C 2.423691 1.400045 0.000000 4 C 2.806704 2.433409 1.409269 0.000000 5 C 2.423990 2.800403 2.429762 1.404331 0.000000 6 C 1.399388 2.421099 2.798616 2.427222 1.396072 7 H 4.071849 2.686357 2.193284 3.442093 4.606427 8 H 1.088539 2.157832 3.409946 3.895239 3.409471 9 H 2.157085 1.089453 2.161576 3.421167 3.889824 10 C 3.808535 2.529293 1.502506 2.505538 3.796164 11 C 4.289022 3.787735 2.502206 1.482564 2.509782 12 H 3.408331 3.888690 3.418295 2.164692 1.088302 13 H 2.159775 3.407479 3.887933 3.413414 2.156276 14 H 4.778554 4.211030 2.935667 2.141540 3.126180 15 S 5.274043 4.449151 3.117300 2.765501 3.964309 16 O 4.659472 3.530478 2.387981 2.866831 4.181911 17 O 6.442355 5.535519 4.149389 3.826514 5.059385 18 H 4.446848 3.224986 2.181519 2.923639 4.240527 19 H 4.833738 4.591747 3.431450 2.165526 2.650288 6 7 8 9 10 6 C 0.000000 7 H 4.853556 0.000000 8 H 2.160490 4.761492 0.000000 9 H 3.407771 2.453198 2.483520 0.000000 10 C 4.300114 1.108700 4.684778 2.744927 0.000000 11 C 3.789007 3.955376 5.377522 4.661982 2.869397 12 H 2.155040 5.561081 4.305277 4.978102 4.668109 13 H 1.089320 5.923198 2.487092 4.305961 5.389315 14 H 4.341196 4.193921 5.843606 5.010736 3.092047 15 S 5.073984 3.575726 6.315738 5.062154 2.700184 16 O 4.918452 1.996150 5.585685 3.840611 1.432608 17 O 6.241136 4.274302 7.494787 6.072052 3.430521 18 H 4.852824 1.803698 5.326930 3.424513 1.106718 19 H 4.039812 5.012313 5.902959 5.550220 3.945909 11 12 13 14 15 11 C 0.000000 12 H 2.727159 0.000000 13 H 4.663959 2.479352 0.000000 14 H 1.111817 3.309322 5.203458 0.000000 15 S 1.842906 4.291023 6.018714 2.442602 0.000000 16 O 2.731837 4.870045 5.968456 3.217618 1.682131 17 O 2.607760 5.285517 7.187339 2.618234 1.463672 18 H 2.975812 5.020201 5.924819 2.785142 2.973306 19 H 1.105499 2.413390 4.726169 1.754774 2.418264 16 17 18 19 16 O 0.000000 17 O 2.576490 0.000000 18 H 2.084907 3.243578 0.000000 19 H 3.648047 3.081929 4.075112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163652 0.6910572 0.5688007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635981743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788315738167E-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=9.77D-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=8.83D-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=6.04D-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=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-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 0.000022442 0.000023289 0.000158217 2 6 -0.000018170 -0.000009558 0.000095414 3 6 0.000011399 -0.000012240 -0.000048071 4 6 0.000000925 -0.000018747 -0.000104899 5 6 0.000056268 0.000018545 -0.000064537 6 6 0.000021265 0.000027185 0.000077413 7 1 -0.000001695 -0.000004037 -0.000012060 8 1 -0.000013965 -0.000003079 0.000025569 9 1 -0.000005431 -0.000005278 0.000013378 10 6 -0.000019917 -0.000025157 -0.000117037 11 6 -0.000018546 -0.000093536 -0.000172128 12 1 0.000008084 0.000006718 -0.000011013 13 1 -0.000000063 0.000004590 0.000010712 14 1 0.000011201 -0.000023900 -0.000056442 15 16 -0.000303584 0.000007884 0.000177598 16 8 0.000002308 -0.000091045 -0.000181058 17 8 0.000246764 0.000158398 0.000245860 18 1 -0.000003942 0.000001173 -0.000013515 19 1 0.000004656 0.000038794 -0.000023403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303584 RMS 0.000087551 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073229823 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.99271 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.225840 0.324987 -0.161640 2 6 0 2.160184 1.207356 0.028958 3 6 0 0.865774 0.713398 0.231354 4 6 0 0.634609 -0.676650 0.240678 5 6 0 1.710197 -1.556270 0.035768 6 6 0 2.998263 -1.055792 -0.162329 7 1 0 -0.080419 2.686633 0.087158 8 1 0 4.231931 0.711357 -0.314587 9 1 0 2.337169 2.282273 0.016622 10 6 0 -0.305142 1.642369 0.384198 11 6 0 -0.731200 -1.197414 0.489282 12 1 0 1.541945 -2.631496 0.037059 13 1 0 3.829098 -1.742983 -0.317515 14 1 0 -0.972848 -1.147903 1.573595 15 16 0 -2.015478 -0.270156 -0.452252 16 8 0 -1.324484 1.259967 -0.547054 17 8 0 -3.156363 -0.241794 0.464596 18 1 0 -0.717768 1.640608 1.411152 19 1 0 -0.834662 -2.266763 0.228354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.423885 1.400163 0.000000 4 C 2.807065 2.433451 1.409169 0.000000 5 C 2.423895 2.800029 2.429546 1.404496 0.000000 6 C 1.399408 2.420910 2.798666 2.427556 1.396007 7 H 4.070702 2.685507 2.193110 3.441875 4.605559 8 H 1.088528 2.157817 3.410142 3.895588 3.409402 9 H 2.156961 1.089459 2.161592 3.421131 3.889456 10 C 3.808053 2.528490 1.502462 2.506308 3.796615 11 C 4.289471 3.788788 2.503608 1.482711 2.508958 12 H 3.408192 3.888325 3.418080 2.164750 1.088312 13 H 2.159796 3.407318 3.887976 3.413709 2.156250 14 H 4.775921 4.212961 2.940507 2.140716 3.119360 15 S 5.282998 4.455419 3.120306 2.769179 3.971512 16 O 4.661350 3.532347 2.387863 2.865145 4.180929 17 O 6.437850 5.527702 4.140577 3.822395 5.059164 18 H 4.444837 3.221921 2.181570 2.927220 4.243433 19 H 4.832901 4.591118 3.431158 2.165033 2.649188 6 7 8 9 10 6 C 0.000000 7 H 4.852450 0.000000 8 H 2.160540 4.760197 0.000000 9 H 3.407601 2.452185 2.483465 0.000000 10 C 4.300146 1.108702 4.684027 2.743427 0.000000 11 C 3.788608 3.958666 5.377943 4.663315 2.873488 12 H 2.154870 5.560313 4.305154 4.977743 4.668850 13 H 1.089312 5.921958 2.487181 4.305832 5.389337 14 H 4.334933 4.208277 5.840531 5.014627 3.105820 15 S 5.083196 3.574636 6.325539 5.067570 2.698639 16 O 4.919034 1.996322 5.588270 3.843246 1.432662 17 O 6.239795 4.263752 7.490160 6.062217 3.418479 18 H 4.853381 1.803703 5.323645 3.418930 1.106751 19 H 4.038614 5.012480 5.902063 5.549690 3.947910 11 12 13 14 15 11 C 0.000000 12 H 2.725488 0.000000 13 H 4.663141 2.479163 0.000000 14 H 1.112016 3.299421 5.195104 0.000000 15 S 1.842733 4.297745 6.028801 2.441634 0.000000 16 O 2.732160 4.868377 5.969071 3.227792 1.681587 17 O 2.606767 5.288436 7.187623 2.611254 1.463910 18 H 2.984022 5.024471 5.925451 2.804861 2.967717 19 H 1.105575 2.412029 4.724720 1.755168 2.417435 16 17 18 19 16 O 0.000000 17 O 2.575752 0.000000 18 H 2.085081 3.222755 0.000000 19 H 3.644037 3.089757 4.084142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186807 0.6905428 0.5684733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667999051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788716592141E-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=9.85D-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=9.25D-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 0.000015219 0.000018118 0.000131492 2 6 -0.000019480 -0.000011240 0.000078136 3 6 0.000013326 -0.000009139 -0.000041832 4 6 -0.000000031 -0.000016090 -0.000086405 5 6 0.000050089 0.000018023 -0.000052252 6 6 0.000012302 0.000021644 0.000066556 7 1 -0.000001425 -0.000003792 -0.000010276 8 1 -0.000014725 -0.000003747 0.000021563 9 1 -0.000005340 -0.000005304 0.000010951 10 6 -0.000015372 -0.000020877 -0.000098333 11 6 -0.000020411 -0.000080991 -0.000142784 12 1 0.000007358 0.000006519 -0.000008970 13 1 -0.000001297 0.000003962 0.000009304 14 1 0.000010969 -0.000020154 -0.000056845 15 16 -0.000260141 0.000007516 0.000170756 16 8 -0.000003779 -0.000076239 -0.000146612 17 8 0.000231462 0.000128525 0.000185068 18 1 -0.000002885 0.000001228 -0.000011581 19 1 0.000004159 0.000042040 -0.000017935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260141 RMS 0.000074734 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 = 0.089794824 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 14.26201 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 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 3.058451 0.273262 -0.575694 2 6 0 2.180738 1.198912 -0.125820 3 6 0 0.934198 0.819725 0.535341 4 6 0 0.632015 -0.606634 0.667653 5 6 0 1.614107 -1.555132 0.141607 6 6 0 2.765942 -1.139683 -0.433594 7 1 0 0.134690 2.813539 0.607960 8 1 0 3.995318 0.552816 -1.052476 9 1 0 2.378005 2.266477 -0.230814 10 6 0 0.021013 1.772282 0.884858 11 6 0 -0.573459 -1.047355 1.138090 12 1 0 1.384847 -2.614258 0.252817 13 1 0 3.505571 -1.848028 -0.807135 14 1 0 -1.201685 -0.464771 1.803825 15 16 0 -1.942506 -0.165590 -0.591628 16 8 0 -1.424166 1.184646 -0.548321 17 8 0 -3.208447 -0.652965 -0.150341 18 1 0 -0.820963 1.595814 1.544136 19 1 0 -0.834487 -2.097643 1.157361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352625 0.000000 3 C 2.458754 1.461088 0.000000 4 C 2.864912 2.507617 1.464009 0.000000 5 C 2.437966 2.824420 2.501450 1.463174 0.000000 6 C 1.449886 2.430271 2.851912 2.459783 1.352841 7 H 4.049990 2.707723 2.149367 3.456658 4.635887 8 H 1.087746 2.137483 3.458736 3.951579 3.396976 9 H 2.134210 1.090703 2.182811 3.480013 3.914963 10 C 3.688672 2.452475 1.365076 2.465714 3.763251 11 C 4.227511 3.772106 2.474333 1.367008 2.456880 12 H 3.438772 3.913703 3.474931 2.183895 1.089346 13 H 2.180219 3.391639 3.940952 3.460258 2.136244 14 H 4.935135 4.234637 2.796601 2.161820 3.446816 15 S 5.020200 4.368064 3.242889 2.899735 3.888182 16 O 4.574410 3.629606 2.620948 2.985826 4.148914 17 O 6.349238 5.698540 4.449773 3.926882 4.914892 18 H 4.614399 3.457816 2.168081 2.780314 4.221980 19 H 4.876437 4.648162 3.467880 2.147917 2.705862 6 7 8 9 10 6 C 0.000000 7 H 4.861717 0.000000 8 H 2.181498 4.772039 0.000000 9 H 3.434173 2.456680 2.495488 0.000000 10 C 4.213371 1.083426 4.586442 2.654122 0.000000 11 C 3.691926 3.960937 5.313459 4.643976 2.892728 12 H 2.133765 5.581219 4.306821 5.004182 4.636944 13 H 1.090108 5.924148 2.462539 4.304962 5.302040 14 H 4.604738 3.736751 6.016874 4.941017 2.709963 15 S 4.810750 3.824783 5.998853 4.971111 3.129020 16 O 4.792982 2.533833 5.479433 3.965813 2.118457 17 O 6.000871 4.875268 7.359482 6.303813 4.169277 18 H 4.925470 1.809021 5.570171 3.719359 1.083842 19 H 4.051163 5.035957 5.935935 5.593986 3.972714 11 12 13 14 15 11 C 0.000000 12 H 2.659672 0.000000 13 H 4.589495 2.491601 0.000000 14 H 1.085023 3.703521 5.557766 0.000000 15 S 2.375653 4.216674 5.706012 2.525177 0.000000 16 O 2.923955 4.792082 5.793652 2.881434 1.446958 17 O 2.959520 5.010744 6.851101 2.807360 1.426491 18 H 2.685605 4.925222 6.008945 2.111491 2.986953 19 H 1.082410 2.451640 4.770499 1.794163 2.831872 16 17 18 19 16 O 0.000000 17 O 2.592076 0.000000 18 H 2.216143 3.691657 0.000000 19 H 3.745730 3.071297 3.713677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973971 0.6882003 0.5905258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9630272571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= -0.008559 0.007191 0.006252 Rot= 0.999979 0.005722 -0.002459 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387099707200E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-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= 18 RMS=2.72D-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 0.000090895 -0.000132459 -0.000126518 2 6 0.000123048 0.000083098 0.000061919 3 6 0.000492092 -0.000079503 0.000210348 4 6 0.000388980 0.000074942 0.000133826 5 6 -0.000056500 -0.000053894 -0.000015710 6 6 0.000078636 0.000010866 -0.000124077 7 1 0.000209824 0.000051666 0.000268689 8 1 -0.000001333 -0.000012071 -0.000024805 9 1 0.000022640 0.000002241 -0.000011768 10 6 0.000907501 0.000627173 0.001396702 11 6 0.000565075 -0.000325044 0.001381829 12 1 0.000000554 -0.000007237 -0.000016592 13 1 -0.000001417 -0.000001483 -0.000015785 14 1 0.000081157 -0.000062636 -0.000020835 15 16 -0.001739224 0.000010894 -0.001565077 16 8 -0.001255698 0.000175581 -0.001503739 17 8 -0.000159974 -0.000419467 -0.000114678 18 1 0.000165802 0.000089587 -0.000069591 19 1 0.000087941 -0.000032256 0.000155862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739224 RMS 0.000526968 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 = 0.000003979 at pt 16 Maximum DWI gradient std dev = 0.075325540 at pt 19 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059077 0.273314 -0.576931 2 6 0 2.183820 1.199192 -0.125883 3 6 0 0.936459 0.822301 0.538832 4 6 0 0.632798 -0.607434 0.670730 5 6 0 1.614956 -1.555852 0.140537 6 6 0 2.765793 -1.140786 -0.434684 7 1 0 0.157254 2.820823 0.635668 8 1 0 3.995447 0.551352 -1.055727 9 1 0 2.381229 2.266716 -0.231479 10 6 0 0.036234 1.777403 0.900084 11 6 0 -0.563190 -1.050595 1.152887 12 1 0 1.384841 -2.614939 0.251008 13 1 0 3.505347 -1.848543 -0.809340 14 1 0 -1.201343 -0.462342 1.803301 15 16 0 -1.949344 -0.164020 -0.598224 16 8 0 -1.436067 1.183143 -0.560919 17 8 0 -3.209883 -0.656707 -0.151382 18 1 0 -0.819814 1.598909 1.539563 19 1 0 -0.825309 -2.100393 1.173920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351581 0.000000 3 C 2.460045 1.462806 0.000000 4 C 2.866915 2.510808 1.467566 0.000000 5 C 2.438461 2.825748 2.504917 1.464662 0.000000 6 C 1.451181 2.430956 2.854454 2.460909 1.351882 7 H 4.047317 2.704924 2.147237 3.461260 4.639540 8 H 1.087814 2.136891 3.460266 3.953587 3.396777 9 H 2.133651 1.090746 2.183363 3.483063 3.916324 10 C 3.685300 2.449298 1.361296 2.468995 3.765615 11 C 4.226798 3.773971 2.476641 1.363544 2.454476 12 H 3.439557 3.915101 3.478292 2.184448 1.089414 13 H 2.180699 3.391495 3.943370 3.461574 2.135770 14 H 4.935369 4.235773 2.796316 2.160518 3.448490 15 S 5.027523 4.377727 3.254779 2.911068 3.897075 16 O 4.586324 3.645969 2.639799 3.000555 4.159672 17 O 6.351841 5.704124 4.456008 3.929948 4.916578 18 H 4.613300 3.457643 2.165427 2.780809 4.223493 19 H 4.877337 4.650979 3.471211 2.146672 2.705420 6 7 8 9 10 6 C 0.000000 7 H 4.862558 0.000000 8 H 2.181988 4.768967 0.000000 9 H 3.435149 2.450518 2.495508 0.000000 10 C 4.212828 1.083184 4.582987 2.649314 0.000000 11 C 3.689261 3.971705 5.312756 4.646571 2.901860 12 H 2.133151 5.585915 4.306764 5.005611 4.640335 13 H 1.090059 5.924589 2.461788 4.304988 5.301354 14 H 4.605109 3.740097 6.017328 4.941953 2.713642 15 S 4.818022 3.856103 6.005131 4.979642 3.155403 16 O 4.803354 2.579242 5.490477 3.981759 2.157624 17 O 6.001941 4.904108 7.361659 6.309781 4.191389 18 H 4.925460 1.806866 5.569528 3.718767 1.083333 19 H 4.050243 5.047130 5.936562 5.597202 3.981776 11 12 13 14 15 11 C 0.000000 12 H 2.656197 0.000000 13 H 4.586943 2.491635 0.000000 14 H 1.084582 3.705622 5.558810 0.000000 15 S 2.402879 4.224333 5.712778 2.532947 0.000000 16 O 2.947649 4.800227 5.802621 2.890026 1.442115 17 O 2.976785 5.010796 6.851838 2.809411 1.425260 18 H 2.689841 4.927209 6.009100 2.112789 2.992305 19 H 1.082231 2.449752 4.769835 1.794640 2.855432 16 17 18 19 16 O 0.000000 17 O 2.588280 0.000000 18 H 2.228151 3.695879 0.000000 19 H 3.763550 3.086559 3.717332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829412 0.6852974 0.5889715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5801179450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000382 0.000091 0.000336 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422782208784E-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=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-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=2.32D-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 0.000119367 -0.000099874 -0.000188575 2 6 0.000333256 0.000067061 0.000062921 3 6 0.000534272 0.000120266 0.000422333 4 6 0.000353399 0.000025544 0.000338225 5 6 0.000022623 -0.000080357 -0.000084705 6 6 0.000043041 -0.000073834 -0.000187596 7 1 0.000284939 0.000047368 0.000368658 8 1 -0.000001069 -0.000018476 -0.000038933 9 1 0.000038695 0.000001840 -0.000009172 10 6 0.001747732 0.000803246 0.002081387 11 6 0.001162486 -0.000416651 0.002058705 12 1 -0.000000547 -0.000007791 -0.000022950 13 1 -0.000004290 -0.000005105 -0.000028189 14 1 0.000065566 -0.000028261 -0.000001349 15 16 -0.002644166 0.000337566 -0.002442795 16 8 -0.002051861 -0.000007108 -0.002297914 17 8 -0.000258530 -0.000714494 -0.000191787 18 1 0.000129930 0.000087296 -0.000062719 19 1 0.000125156 -0.000038236 0.000224455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644166 RMS 0.000819201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.039117155 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53842 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059819 0.273173 -0.578269 2 6 0 2.187059 1.199386 -0.125655 3 6 0 0.939149 0.824628 0.542455 4 6 0 0.633987 -0.607958 0.673874 5 6 0 1.615763 -1.556436 0.139563 6 6 0 2.765676 -1.141844 -0.435987 7 1 0 0.180253 2.827715 0.663954 8 1 0 3.995542 0.549816 -1.059275 9 1 0 2.384749 2.266836 -0.231842 10 6 0 0.050952 1.782235 0.915088 11 6 0 -0.553072 -1.053343 1.167756 12 1 0 1.384682 -2.615465 0.249141 13 1 0 3.504861 -1.849194 -0.811999 14 1 0 -1.199964 -0.460072 1.804159 15 16 0 -1.956492 -0.162525 -0.605005 16 8 0 -1.447748 1.182131 -0.573478 17 8 0 -3.211447 -0.660887 -0.152442 18 1 0 -0.817557 1.602408 1.536454 19 1 0 -0.815442 -2.102851 1.191622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350719 0.000000 3 C 2.461172 1.464273 0.000000 4 C 2.868609 2.513518 1.470611 0.000000 5 C 2.438862 2.826884 2.507906 1.465940 0.000000 6 C 1.452253 2.431556 2.856669 2.461894 1.351089 7 H 4.044837 2.702259 2.145470 3.465519 4.642892 8 H 1.087876 2.136399 3.461589 3.955287 3.396595 9 H 2.133173 1.090782 2.183864 3.485675 3.917485 10 C 3.682481 2.446592 1.358220 2.472072 3.767863 11 C 4.226255 3.775714 2.478810 1.360660 2.452372 12 H 3.440192 3.916296 3.481203 2.184954 1.089472 13 H 2.181085 3.391388 3.945471 3.462716 2.135385 14 H 4.935521 4.236733 2.796096 2.159350 3.449813 15 S 5.035269 4.387892 3.267396 2.923102 3.906197 16 O 4.598303 3.662331 2.659021 3.015614 4.170525 17 O 6.354729 5.710097 4.462856 3.933569 4.918255 18 H 4.612263 3.457275 2.163098 2.781501 4.225003 19 H 4.878079 4.653493 3.474210 2.145603 2.704839 6 7 8 9 10 6 C 0.000000 7 H 4.863299 0.000000 8 H 2.182378 4.766001 0.000000 9 H 3.435969 2.444757 2.495488 0.000000 10 C 4.212525 1.082966 4.580039 2.645165 0.000000 11 C 3.686992 3.981732 5.312219 4.649006 2.910187 12 H 2.132628 5.590253 4.306687 5.006830 4.643500 13 H 1.090011 5.924941 2.461130 4.304990 5.300905 14 H 4.605362 3.743609 6.017675 4.942823 2.717201 15 S 4.825609 3.888119 6.011697 4.988729 3.181604 16 O 4.813804 2.624799 5.501384 3.997666 2.195918 17 O 6.003142 4.933607 7.364023 6.316271 4.213278 18 H 4.925546 1.805065 5.568814 3.717943 1.082932 19 H 4.049327 5.057699 5.937065 5.600146 3.990113 11 12 13 14 15 11 C 0.000000 12 H 2.653106 0.000000 13 H 4.584717 2.491656 0.000000 14 H 1.084181 3.707316 5.559615 0.000000 15 S 2.430191 4.232012 5.719622 2.542625 0.000000 16 O 2.971478 4.808440 5.811554 2.900239 1.438024 17 O 2.993978 5.010593 6.852436 2.813304 1.424110 18 H 2.694235 4.929248 6.009333 2.114646 2.999668 19 H 1.082070 2.447772 4.769052 1.794932 2.880057 16 17 18 19 16 O 0.000000 17 O 2.585464 0.000000 18 H 2.241782 3.702105 0.000000 19 H 3.782393 3.102677 3.721271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685178 0.6822962 0.5873727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1901544842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470440694170E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.000154320 -0.000113706 -0.000238697 2 6 0.000471693 0.000048062 0.000110004 3 6 0.000627572 0.000191272 0.000556193 4 6 0.000397048 0.000034165 0.000456303 5 6 0.000058620 -0.000075289 -0.000106679 6 6 0.000030779 -0.000112544 -0.000254433 7 1 0.000329279 0.000044362 0.000427340 8 1 -0.000001300 -0.000022821 -0.000050506 9 1 0.000051413 0.000000180 -0.000003783 10 6 0.002115429 0.000856464 0.002419582 11 6 0.001455419 -0.000391157 0.002442294 12 1 -0.000003055 -0.000006193 -0.000027141 13 1 -0.000009136 -0.000008891 -0.000040701 14 1 0.000072265 -0.000012421 0.000022600 15 16 -0.003258763 0.000467046 -0.002989002 16 8 -0.002432736 0.000010878 -0.002717047 17 8 -0.000339631 -0.000963483 -0.000237151 18 1 0.000128780 0.000088791 -0.000041928 19 1 0.000152004 -0.000034715 0.000272751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258763 RMS 0.000986219 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 = 0.000001379 at pt 14 Maximum DWI gradient std dev = 0.021761352 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80766 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060707 0.272828 -0.579727 2 6 0 2.190548 1.199479 -0.125071 3 6 0 0.942324 0.826730 0.546260 4 6 0 0.635611 -0.608196 0.677149 5 6 0 1.616542 -1.556873 0.138691 6 6 0 2.765566 -1.142884 -0.437560 7 1 0 0.203272 2.834052 0.692424 8 1 0 3.995631 0.548179 -1.063145 9 1 0 2.388706 2.266823 -0.231734 10 6 0 0.065124 1.786681 0.929805 11 6 0 -0.543096 -1.055445 1.182687 12 1 0 1.384353 -2.615816 0.247244 13 1 0 3.504042 -1.850016 -0.815239 14 1 0 -1.197517 -0.457696 1.806392 15 16 0 -1.963994 -0.161066 -0.611980 16 8 0 -1.459226 1.181599 -0.585949 17 8 0 -3.213132 -0.665609 -0.153550 18 1 0 -0.814172 1.606065 1.534938 19 1 0 -0.805062 -2.104806 1.210356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350027 0.000000 3 C 2.462154 1.465500 0.000000 4 C 2.870023 2.515765 1.473165 0.000000 5 C 2.439169 2.827814 2.510428 1.467022 0.000000 6 C 1.453121 2.432070 2.858582 2.462758 1.350447 7 H 4.042670 2.699888 2.144040 3.469326 4.645878 8 H 1.087930 2.136001 3.462724 3.956711 3.396427 9 H 2.132769 1.090810 2.184300 3.487857 3.918432 10 C 3.680212 2.444380 1.355763 2.474819 3.769896 11 C 4.225851 3.777265 2.480745 1.358290 2.450591 12 H 3.440684 3.917275 3.483665 2.185400 1.089520 13 H 2.181393 3.391315 3.947283 3.463703 2.135080 14 H 4.935555 4.237424 2.795819 2.158285 3.450847 15 S 5.043504 4.398680 3.280846 2.935937 3.915613 16 O 4.610391 3.678802 2.678670 3.031027 4.181470 17 O 6.357936 5.716566 4.470417 3.937789 4.919910 18 H 4.611293 3.456774 2.161048 2.782198 4.226353 19 H 4.878700 4.655679 3.476821 2.144689 2.704231 6 7 8 9 10 6 C 0.000000 7 H 4.863974 0.000000 8 H 2.182684 4.763321 0.000000 9 H 3.436640 2.439660 2.495434 0.000000 10 C 4.212414 1.082783 4.577622 2.641731 0.000000 11 C 3.685118 3.990691 5.311819 4.651185 2.917459 12 H 2.132190 5.594122 4.306594 5.007825 4.646314 13 H 1.089965 5.925253 2.460580 4.304976 5.300651 14 H 4.605522 3.746831 6.017874 4.943476 2.720275 15 S 4.833542 3.920363 6.018613 4.998523 3.207514 16 O 4.824325 2.669970 5.512205 4.013697 2.233222 17 O 6.004439 4.963377 7.366608 6.323438 4.234897 18 H 4.925647 1.803600 5.568066 3.717010 1.082576 19 H 4.048494 5.067278 5.937490 5.602760 3.997450 11 12 13 14 15 11 C 0.000000 12 H 2.650447 0.000000 13 H 4.582835 2.491666 0.000000 14 H 1.083779 3.708702 5.560230 0.000000 15 S 2.457580 4.239752 5.726542 2.554213 0.000000 16 O 2.995286 4.816692 5.820421 2.911886 1.434649 17 O 3.011079 5.010071 6.852815 2.819097 1.423049 18 H 2.698370 4.931120 6.009559 2.116542 3.009003 19 H 1.081919 2.445865 4.768263 1.795062 2.905539 16 17 18 19 16 O 0.000000 17 O 2.583666 0.000000 18 H 2.257084 3.710324 0.000000 19 H 3.801986 3.119347 3.725050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542039 0.6791877 0.5857277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7944976270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524032221517E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-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=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-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 0.000182632 -0.000132394 -0.000271180 2 6 0.000571332 0.000025239 0.000166918 3 6 0.000703661 0.000221121 0.000642424 4 6 0.000441958 0.000057125 0.000535338 5 6 0.000077857 -0.000057277 -0.000108127 6 6 0.000016651 -0.000134858 -0.000314138 7 1 0.000341388 0.000033709 0.000445218 8 1 -0.000001253 -0.000025642 -0.000057823 9 1 0.000061534 -0.000001775 0.000004213 10 6 0.002242465 0.000824229 0.002521805 11 6 0.001585070 -0.000300598 0.002594500 12 1 -0.000005838 -0.000003606 -0.000028524 13 1 -0.000014975 -0.000012137 -0.000051930 14 1 0.000079381 0.000001479 0.000045780 15 16 -0.003611982 0.000539622 -0.003265576 16 8 -0.002579292 0.000055344 -0.002874628 17 8 -0.000383851 -0.001149315 -0.000266755 18 1 0.000127663 0.000085481 -0.000015235 19 1 0.000165600 -0.000025746 0.000297721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611982 RMS 0.001062916 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015070956 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07692 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061736 0.272300 -0.581295 2 6 0 2.194324 1.199478 -0.124129 3 6 0 0.945972 0.828658 0.550275 4 6 0 0.637642 -0.608168 0.680607 5 6 0 1.617299 -1.557176 0.137922 6 6 0 2.765422 -1.143925 -0.439424 7 1 0 0.225923 2.839738 0.720581 8 1 0 3.995742 0.546425 -1.067282 9 1 0 2.393161 2.266689 -0.231070 10 6 0 0.078812 1.790729 0.944211 11 6 0 -0.533253 -1.056876 1.197596 12 1 0 1.383859 -2.615998 0.245365 13 1 0 3.502847 -1.851010 -0.819109 14 1 0 -1.194138 -0.455062 1.809798 15 16 0 -1.971824 -0.159609 -0.619114 16 8 0 -1.470567 1.181438 -0.598303 17 8 0 -3.214892 -0.670861 -0.154722 18 1 0 -0.809778 1.609719 1.534926 19 1 0 -0.794384 -2.106170 1.229790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349468 0.000000 3 C 2.463015 1.466530 0.000000 4 C 2.871211 2.517627 1.475305 0.000000 5 C 2.439396 2.828563 2.512553 1.467941 0.000000 6 C 1.453830 2.432509 2.860242 2.463524 1.349923 7 H 4.040848 2.697886 2.142876 3.472632 4.648470 8 H 1.087978 2.135678 3.463704 3.957908 3.396270 9 H 2.132426 1.090831 2.184671 3.489671 3.919191 10 C 3.678401 2.442605 1.353784 2.477193 3.771672 11 C 4.225530 3.778593 2.482412 1.356323 2.449099 12 H 3.441061 3.918065 3.485738 2.185785 1.089560 13 H 2.181646 3.391269 3.948853 3.464564 2.134839 14 H 4.935467 4.237835 2.795426 2.157297 3.451666 15 S 5.052198 4.410093 3.295099 2.949541 3.925315 16 O 4.622617 3.695483 2.698767 3.046776 4.192488 17 O 6.361413 5.723524 4.478657 3.942553 4.921510 18 H 4.610390 3.456210 2.159225 2.782788 4.227475 19 H 4.879222 4.657551 3.479051 2.143900 2.703662 6 7 8 9 10 6 C 0.000000 7 H 4.864590 0.000000 8 H 2.182928 4.761016 0.000000 9 H 3.437190 2.435353 2.495361 0.000000 10 C 4.212424 1.082623 4.575668 2.638945 0.000000 11 C 3.683568 3.998436 5.311501 4.653071 2.923641 12 H 2.131819 5.597473 4.306494 5.008624 4.648739 13 H 1.089920 5.925537 2.460128 4.304955 5.300526 14 H 4.605610 3.749490 6.017925 4.943863 2.722723 15 S 4.841762 3.952336 6.025876 5.009051 3.233096 16 O 4.834889 2.714312 5.523017 4.030015 2.269616 17 O 6.005747 4.992962 7.369383 6.331294 4.256238 18 H 4.925715 1.802438 5.567325 3.716069 1.082267 19 H 4.047766 5.075660 5.937854 5.605038 4.003729 11 12 13 14 15 11 C 0.000000 12 H 2.648193 0.000000 13 H 4.581250 2.491670 0.000000 14 H 1.083392 3.709873 5.560709 0.000000 15 S 2.484957 4.247561 5.733486 2.567431 0.000000 16 O 3.018917 4.824940 5.829180 2.924636 1.431817 17 O 3.028029 5.009205 6.852896 2.826545 1.422061 18 H 2.702033 4.932717 6.009730 2.118161 3.020060 19 H 1.081778 2.444128 4.767525 1.795095 2.931537 16 17 18 19 16 O 0.000000 17 O 2.582721 0.000000 18 H 2.273925 3.720286 0.000000 19 H 3.821978 3.136214 3.728428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400835 0.6759855 0.5840442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3961696341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579581151510E-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 0.000203863 -0.000150660 -0.000288924 2 6 0.000641511 0.000003906 0.000223465 3 6 0.000762718 0.000226627 0.000694501 4 6 0.000483337 0.000084730 0.000587862 5 6 0.000086016 -0.000035660 -0.000097138 6 6 -0.000000813 -0.000146756 -0.000365348 7 1 0.000331776 0.000022021 0.000434328 8 1 -0.000000829 -0.000027440 -0.000061466 9 1 0.000069628 -0.000003599 0.000013357 10 6 0.002223067 0.000747790 0.002478124 11 6 0.001606261 -0.000182972 0.002592845 12 1 -0.000008409 -0.000000857 -0.000027821 13 1 -0.000021173 -0.000014654 -0.000061655 14 1 0.000085401 0.000013427 0.000064444 15 16 -0.003773806 0.000574459 -0.003351293 16 8 -0.002586032 0.000102875 -0.002864188 17 8 -0.000397638 -0.001277792 -0.000286331 18 1 0.000126711 0.000078805 0.000011116 19 1 0.000168412 -0.000014250 0.000304123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773806 RMS 0.001080200 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011752176 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34618 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062903 0.271603 -0.582959 2 6 0 2.198421 1.199391 -0.122828 3 6 0 0.950090 0.830454 0.554523 4 6 0 0.640068 -0.607897 0.684294 5 6 0 1.618037 -1.557359 0.137262 6 6 0 2.765205 -1.144981 -0.441598 7 1 0 0.247911 2.844746 0.748007 8 1 0 3.995905 0.544539 -1.071629 9 1 0 2.398170 2.266445 -0.229782 10 6 0 0.092068 1.794387 0.958281 11 6 0 -0.523546 -1.057623 1.212404 12 1 0 1.383205 -2.616024 0.243547 13 1 0 3.501234 -1.852173 -0.823661 14 1 0 -1.189939 -0.452062 1.814202 15 16 0 -1.979956 -0.158135 -0.626373 16 8 0 -1.481835 1.181574 -0.610513 17 8 0 -3.216689 -0.676632 -0.155972 18 1 0 -0.804466 1.613253 1.536332 19 1 0 -0.783613 -2.106880 1.249603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349014 0.000000 3 C 2.463769 1.467396 0.000000 4 C 2.872207 2.519167 1.477094 0.000000 5 C 2.439561 2.829163 2.514341 1.468721 0.000000 6 C 1.454413 2.432887 2.861686 2.464203 1.349492 7 H 4.039396 2.696301 2.141930 3.475427 4.650675 8 H 1.088019 2.135416 3.464550 3.958916 3.396122 9 H 2.132135 1.090845 2.184981 3.491175 3.919797 10 C 3.676976 2.441217 1.352179 2.479182 3.773175 11 C 4.225256 3.779691 2.483797 1.354678 2.447865 12 H 3.441349 3.918699 3.487478 2.186111 1.089594 13 H 2.181856 3.391243 3.950217 3.465317 2.134648 14 H 4.935254 4.237967 2.794881 2.156364 3.452323 15 S 5.061323 4.422135 3.310135 2.963893 3.935291 16 O 4.635024 3.712471 2.719348 3.062875 4.203585 17 O 6.365119 5.730967 4.487556 3.947828 4.923031 18 H 4.609551 3.455637 2.157589 2.783192 4.228320 19 H 4.879667 4.659134 3.480918 2.143220 2.703183 6 7 8 9 10 6 C 0.000000 7 H 4.865167 0.000000 8 H 2.183126 4.759148 0.000000 9 H 3.437646 2.431896 2.495280 0.000000 10 C 4.212506 1.082477 4.574123 2.636748 0.000000 11 C 3.682287 4.004909 5.311230 4.654649 2.928740 12 H 2.131505 5.600302 4.306396 5.009261 4.650764 13 H 1.089877 5.925816 2.459759 4.304934 5.300484 14 H 4.605642 3.751416 6.017824 4.943954 2.724458 15 S 4.850212 3.983668 6.033483 5.020346 3.258336 16 O 4.845486 2.757488 5.533902 4.046770 2.305173 17 O 6.006995 5.022025 7.372326 6.339858 4.277308 18 H 4.925709 1.801535 5.566612 3.715199 1.082001 19 H 4.047162 5.082739 5.938176 5.606987 4.008936 11 12 13 14 15 11 C 0.000000 12 H 2.646317 0.000000 13 H 4.579926 2.491676 0.000000 14 H 1.083026 3.710897 5.561091 0.000000 15 S 2.512232 4.255447 5.740395 2.582039 0.000000 16 O 3.042260 4.833179 5.837810 2.938232 1.429404 17 O 3.044770 5.007982 6.852605 2.835442 1.421135 18 H 2.705074 4.933962 6.009808 2.119275 3.032637 19 H 1.081646 2.442637 4.766887 1.795076 2.957723 16 17 18 19 16 O 0.000000 17 O 2.582490 0.000000 18 H 2.292186 3.731794 0.000000 19 H 3.842066 3.152952 3.731225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262096 0.6727017 0.5823264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9972294389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000474 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634568267526E-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 0.000217918 -0.000165212 -0.000294590 2 6 0.000689294 -0.000013961 0.000273529 3 6 0.000803941 0.000220060 0.000722248 4 6 0.000516589 0.000110309 0.000622001 5 6 0.000087656 -0.000015511 -0.000079510 6 6 -0.000021483 -0.000152359 -0.000406796 7 1 0.000308951 0.000012140 0.000404788 8 1 -0.000000096 -0.000028504 -0.000062172 9 1 0.000075966 -0.000005145 0.000022516 10 6 0.002122128 0.000654281 0.002347779 11 6 0.001559626 -0.000062666 0.002491955 12 1 -0.000010523 0.000001623 -0.000025684 13 1 -0.000027273 -0.000016361 -0.000069685 14 1 0.000089132 0.000023601 0.000077719 15 16 -0.003796031 0.000583779 -0.003306062 16 8 -0.002514981 0.000141986 -0.002749665 17 8 -0.000388378 -0.001355728 -0.000299026 18 1 0.000124487 0.000070080 0.000034133 19 1 0.000163075 -0.000002412 0.000296521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796031 RMS 0.001059459 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= -0.0000084270 Current lowest Hessian eigenvalue = 0.0000446026 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009889663 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61544 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064202 0.270749 -0.584706 2 6 0 2.202863 1.199230 -0.121169 3 6 0 0.954674 0.832150 0.559025 4 6 0 0.642879 -0.607403 0.688247 5 6 0 1.618758 -1.557437 0.136718 6 6 0 2.764881 -1.146063 -0.444095 7 1 0 0.269032 2.849104 0.774367 8 1 0 3.996140 0.542506 -1.076136 9 1 0 2.403781 2.266103 -0.227824 10 6 0 0.104941 1.797686 0.971988 11 6 0 -0.513986 -1.057703 1.227036 12 1 0 1.382399 -2.615909 0.241827 13 1 0 3.499165 -1.853499 -0.828935 14 1 0 -1.185025 -0.448634 1.819448 15 16 0 -1.988362 -0.156639 -0.633724 16 8 0 -1.493102 1.181951 -0.622550 17 8 0 -3.218491 -0.682901 -0.157312 18 1 0 -0.798325 1.616600 1.539046 19 1 0 -0.772935 -2.106909 1.269486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348647 0.000000 3 C 2.464427 1.468124 0.000000 4 C 2.873041 2.520442 1.478590 0.000000 5 C 2.439678 2.829646 2.515846 1.469383 0.000000 6 C 1.454896 2.433217 2.862941 2.464801 1.349137 7 H 4.038313 2.695139 2.141163 3.477732 4.652522 8 H 1.088055 2.135203 3.465280 3.959760 3.395987 9 H 2.131891 1.090854 2.185238 3.492421 3.920283 10 C 3.675876 2.440168 1.350868 2.480794 3.774410 11 C 4.225000 3.780565 2.484904 1.353293 2.446861 12 H 3.441571 3.919210 3.488936 2.186384 1.089621 13 H 2.182034 3.391237 3.951403 3.465972 2.134495 14 H 4.934917 4.237834 2.794170 2.155472 3.452857 15 S 5.070845 4.434802 3.325931 2.978964 3.945520 16 O 4.647660 3.729858 2.740454 3.079350 4.214785 17 O 6.369014 5.738885 4.497090 3.953586 4.924453 18 H 4.608769 3.455090 2.156109 2.783365 4.228868 19 H 4.880052 4.660456 3.482450 2.142635 2.702827 6 7 8 9 10 6 C 0.000000 7 H 4.865725 0.000000 8 H 2.183287 4.757741 0.000000 9 H 3.438030 2.429286 2.495201 0.000000 10 C 4.212628 1.082341 4.572934 2.635077 0.000000 11 C 3.681231 4.010133 5.310981 4.655929 2.932808 12 H 2.131241 5.602638 4.306304 5.009774 4.652403 13 H 1.089835 5.926113 2.459458 4.304919 5.300494 14 H 4.605626 3.752540 6.017578 4.943749 2.725464 15 S 4.858831 4.014105 6.041424 5.032431 3.283232 16 O 4.856122 2.799267 5.544945 4.064099 2.339963 17 O 6.008119 5.050336 7.375416 6.349137 4.298119 18 H 4.925606 1.800848 5.565946 3.714454 1.081775 19 H 4.046693 5.088507 5.938469 5.608627 4.013107 11 12 13 14 15 11 C 0.000000 12 H 2.644792 0.000000 13 H 4.578831 2.491685 0.000000 14 H 1.082686 3.711824 5.561404 0.000000 15 S 2.539317 4.263406 5.747207 2.597819 0.000000 16 O 3.065239 4.841425 5.846305 2.952469 1.427316 17 O 3.061248 5.006398 6.851881 2.845600 1.420259 18 H 2.707414 4.934822 6.009771 2.119753 3.046554 19 H 1.081522 2.441440 4.766385 1.795035 2.983794 16 17 18 19 16 O 0.000000 17 O 2.582844 0.000000 18 H 2.311738 3.744667 0.000000 19 H 3.862000 3.169274 3.733339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126143 0.6693482 0.5805765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5991199985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687466161003E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-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 0.000225442 -0.000175148 -0.000290856 2 6 0.000719253 -0.000028029 0.000314465 3 6 0.000828291 0.000207948 0.000732137 4 6 0.000540039 0.000130996 0.000641710 5 6 0.000085579 0.000001128 -0.000059006 6 6 -0.000043752 -0.000153920 -0.000437754 7 1 0.000279691 0.000005351 0.000365046 8 1 0.000000794 -0.000029013 -0.000060727 9 1 0.000080690 -0.000006428 0.000030890 10 6 0.001980375 0.000560915 0.002170448 11 6 0.001472464 0.000045733 0.002331496 12 1 -0.000012104 0.000003668 -0.000022685 13 1 -0.000032930 -0.000017261 -0.000075859 14 1 0.000090410 0.000031833 0.000085982 15 16 -0.003719126 0.000573294 -0.003175571 16 8 -0.002404612 0.000170901 -0.002574971 17 8 -0.000363535 -0.001390990 -0.000306411 18 1 0.000120790 0.000060782 0.000052386 19 1 0.000152242 0.000008241 0.000279280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719126 RMS 0.001015393 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 = 0.008547113 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88471 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.065629 0.269749 -0.586521 2 6 0 2.207668 1.199002 -0.119153 3 6 0 0.959716 0.833775 0.563790 4 6 0 0.646060 -0.606707 0.692488 5 6 0 1.619463 -1.557428 0.136297 6 6 0 2.764424 -1.147179 -0.446916 7 1 0 0.289186 2.852885 0.799419 8 1 0 3.996467 0.540316 -1.080755 9 1 0 2.410028 2.265671 -0.225168 10 6 0 0.117482 1.800675 0.985308 11 6 0 -0.504592 -1.057147 1.241422 12 1 0 1.381452 -2.615668 0.240237 13 1 0 3.496613 -1.854980 -0.834952 14 1 0 -1.179495 -0.444760 1.825396 15 16 0 -1.997005 -0.155126 -0.641138 16 8 0 -1.504437 1.182534 -0.634388 17 8 0 -3.220269 -0.689637 -0.158750 18 1 0 -0.791440 1.619742 1.542936 19 1 0 -0.762505 -2.106261 1.289161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348348 0.000000 3 C 2.464997 1.468736 0.000000 4 C 2.873734 2.521500 1.479842 0.000000 5 C 2.439761 2.830044 2.517116 1.469943 0.000000 6 C 1.455300 2.433511 2.864032 2.465323 1.348843 7 H 4.037580 2.694378 2.140545 3.479593 4.654055 8 H 1.088087 2.135029 3.465906 3.960464 3.395864 9 H 2.131688 1.090858 2.185448 3.493455 3.920680 10 C 3.675044 2.439410 1.349789 2.482060 3.775397 11 C 4.224749 3.781233 2.485753 1.352119 2.446057 12 H 3.441745 3.919631 3.490159 2.186609 1.089645 13 H 2.182186 3.391247 3.952434 3.466541 2.134374 14 H 4.934464 4.237463 2.793300 2.154613 3.453296 15 S 5.080724 4.448079 3.342450 2.994709 3.955970 16 O 4.660576 3.747728 2.762121 3.096227 4.226122 17 O 6.373062 5.747263 4.507230 3.959797 4.925762 18 H 4.608042 3.454593 2.154766 2.783297 4.229125 19 H 4.880390 4.661548 3.483679 2.142134 2.702607 6 7 8 9 10 6 C 0.000000 7 H 4.866279 0.000000 8 H 2.183419 4.756780 0.000000 9 H 3.438359 2.427461 2.495129 0.000000 10 C 4.212768 1.082212 4.572050 2.633864 0.000000 11 C 3.680361 4.014199 5.310737 4.656932 2.935935 12 H 2.131021 5.604534 4.306223 5.010194 4.653691 13 H 1.089795 5.926444 2.459210 4.304912 5.300536 14 H 4.605571 3.752881 6.017197 4.943270 2.725780 15 S 4.867556 4.043513 6.049678 5.045317 3.307800 16 O 4.866815 2.839535 5.556225 4.082118 2.374055 17 O 6.009072 5.077777 7.378629 6.359127 4.318692 18 H 4.925397 1.800337 5.565336 3.713868 1.081585 19 H 4.046360 5.093037 5.938744 5.609986 4.016323 11 12 13 14 15 11 C 0.000000 12 H 2.643581 0.000000 13 H 4.577937 2.491703 0.000000 14 H 1.082375 3.712683 5.561668 0.000000 15 S 2.566120 4.271424 5.753860 2.614575 0.000000 16 O 3.087803 4.849708 5.854675 2.967189 1.425483 17 O 3.077409 5.004461 6.850678 2.856844 1.419428 18 H 2.709045 4.935300 6.009612 2.119561 3.061653 19 H 1.081405 2.440551 4.766034 1.794996 3.009480 16 17 18 19 16 O 0.000000 17 O 2.583667 0.000000 18 H 2.332436 3.758746 0.000000 19 H 3.881582 3.184945 3.734747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993141 0.6659372 0.5787953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2028021001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737419802726E-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 0.000227441 -0.000180664 -0.000280185 2 6 0.000734704 -0.000038819 0.000345503 3 6 0.000837369 0.000193802 0.000728485 4 6 0.000553109 0.000146068 0.000648870 5 6 0.000081462 0.000013940 -0.000038325 6 6 -0.000065654 -0.000152671 -0.000457789 7 1 0.000248824 0.000001650 0.000321499 8 1 0.000001699 -0.000029077 -0.000057845 9 1 0.000083902 -0.000007530 0.000037989 10 6 0.001823352 0.000477506 0.001972703 11 6 0.001363410 0.000134812 0.002139811 12 1 -0.000013175 0.000005256 -0.000019297 13 1 -0.000037887 -0.000017428 -0.000080047 14 1 0.000089532 0.000037957 0.000090061 15 16 -0.003574530 0.000546941 -0.002993803 16 8 -0.002278319 0.000190923 -0.002369972 17 8 -0.000329360 -0.001391645 -0.000309328 18 1 0.000115873 0.000052114 0.000065458 19 1 0.000138249 0.000016865 0.000256212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574530 RMS 0.000958074 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 = 0.007520000 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15398 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067176 0.268610 -0.588387 2 6 0 2.212842 1.198714 -0.116787 3 6 0 0.965199 0.835351 0.568820 4 6 0 0.649591 -0.605826 0.697021 5 6 0 1.620154 -1.557344 0.136001 6 6 0 2.763816 -1.148333 -0.450054 7 1 0 0.308366 2.856184 0.823020 8 1 0 3.996896 0.537961 -1.085445 9 1 0 2.416928 2.265151 -0.221808 10 6 0 0.129745 1.803417 0.998219 11 6 0 -0.495382 -1.056008 1.255496 12 1 0 1.380372 -2.615316 0.238801 13 1 0 3.493568 -1.856604 -0.841699 14 1 0 -1.173439 -0.440459 1.831924 15 16 0 -2.005846 -0.153608 -0.648587 16 8 0 -1.515910 1.183299 -0.645998 17 8 0 -3.222003 -0.696802 -0.160289 18 1 0 -0.783894 1.622707 1.547850 19 1 0 -0.752446 -2.104970 1.308389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348105 0.000000 3 C 2.465488 1.469253 0.000000 4 C 2.874305 2.522380 1.480890 0.000000 5 C 2.439820 2.830378 2.518192 1.470416 0.000000 6 C 1.455642 2.433777 2.864984 2.465774 1.348597 7 H 4.037158 2.693970 2.140050 3.481066 4.655321 8 H 1.088115 2.134887 3.466442 3.961046 3.395753 9 H 2.131520 1.090857 2.185621 3.494315 3.921014 10 C 3.674432 2.438892 1.348895 2.483024 3.776169 11 C 4.224493 3.781721 2.486375 1.351119 2.445424 12 H 3.441886 3.919984 3.491187 2.186792 1.089664 13 H 2.182318 3.391272 3.953332 3.467032 2.134276 14 H 4.933913 4.236893 2.792292 2.153785 3.453657 15 S 5.090918 4.461940 3.359647 3.011064 3.966601 16 O 4.673826 3.766151 2.784377 3.113529 4.237634 17 O 6.377230 5.756076 4.517937 3.966421 4.926946 18 H 4.607366 3.454158 2.153544 2.783010 4.229124 19 H 4.880692 4.662444 3.484645 2.141707 2.702520 6 7 8 9 10 6 C 0.000000 7 H 4.866838 0.000000 8 H 2.183529 4.756222 0.000000 9 H 3.438649 2.426319 2.495065 0.000000 10 C 4.212915 1.082090 4.571421 2.633035 0.000000 11 C 3.679646 4.017250 5.310490 4.657690 2.938246 12 H 2.130839 5.606053 4.306156 5.010546 4.654674 13 H 1.089757 5.926818 2.459003 4.304914 5.300599 14 H 4.605484 3.752531 6.016702 4.942558 2.725497 15 S 4.876327 4.071861 6.058219 5.058999 3.332066 16 O 4.877597 2.878288 5.567818 4.100922 2.407525 17 O 6.009814 5.104323 7.381941 6.369812 4.339061 18 H 4.925092 1.799965 5.564788 3.713446 1.081428 19 H 4.046155 5.096464 5.939004 5.611096 4.018700 11 12 13 14 15 11 C 0.000000 12 H 2.642644 0.000000 13 H 4.577216 2.491730 0.000000 14 H 1.082096 3.713489 5.561895 0.000000 15 S 2.592558 4.279479 5.760298 2.632132 0.000000 16 O 3.109928 4.858065 5.862949 2.982277 1.423855 17 O 3.093208 5.002182 6.848967 2.869014 1.418638 18 H 2.710023 4.935433 6.009345 2.118750 3.077791 19 H 1.081295 2.439956 4.765836 1.794970 3.034564 16 17 18 19 16 O 0.000000 17 O 2.584849 0.000000 18 H 2.354123 3.773889 0.000000 19 H 3.900669 3.199792 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): 1.8863150 0.6624809 0.5769829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8088821461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784022392742E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=2.22D-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 0.000225143 -0.000182374 -0.000264615 2 6 0.000738268 -0.000047102 0.000366821 3 6 0.000833130 0.000179486 0.000714259 4 6 0.000555916 0.000155903 0.000644539 5 6 0.000076140 0.000023435 -0.000019427 6 6 -0.000085395 -0.000149391 -0.000466948 7 1 0.000219409 0.000000384 0.000278553 8 1 0.000002520 -0.000028788 -0.000054092 9 1 0.000085713 -0.000008539 0.000043564 10 6 0.001666629 0.000408450 0.001772148 11 6 0.001245228 0.000202231 0.001936732 12 1 -0.000013822 0.000006442 -0.000015891 13 1 -0.000041943 -0.000016981 -0.000082166 14 1 0.000086903 0.000041988 0.000090927 15 16 -0.003386703 0.000508360 -0.002785411 16 8 -0.002149663 0.000204017 -0.002154694 17 8 -0.000290606 -0.001365506 -0.000308349 18 1 0.000110175 0.000044809 0.000073660 19 1 0.000122956 0.000023175 0.000230390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386703 RMS 0.000894359 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 = 0.006716151 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42325 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068838 0.267342 -0.590286 2 6 0 2.218384 1.198369 -0.114084 3 6 0 0.971099 0.836896 0.574106 4 6 0 0.653440 -0.604777 0.701832 5 6 0 1.620825 -1.557196 0.135829 6 6 0 2.763048 -1.149527 -0.453485 7 1 0 0.326640 2.859109 0.845119 8 1 0 3.997434 0.535440 -1.090170 9 1 0 2.424484 2.264546 -0.217760 10 6 0 0.141785 1.805981 1.010708 11 6 0 -0.486374 -1.054350 1.269207 12 1 0 1.379168 -2.614864 0.237529 13 1 0 3.490036 -1.858359 -0.849134 14 1 0 -1.166947 -0.435776 1.838925 15 16 0 -2.014842 -0.152105 -0.656046 16 8 0 -1.527586 1.184229 -0.657355 17 8 0 -3.223672 -0.704355 -0.161930 18 1 0 -0.775763 1.625558 1.553626 19 1 0 -0.742841 -2.103093 1.326984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465910 1.469690 0.000000 4 C 2.874771 2.523113 1.481770 0.000000 5 C 2.439861 2.830665 2.519108 1.470814 0.000000 6 C 1.455933 2.434022 2.865816 2.466162 1.348391 7 H 4.036991 2.693850 2.139654 3.482218 4.656368 8 H 1.088141 2.134769 3.466900 3.961523 3.395655 9 H 2.131382 1.090853 2.185764 3.495034 3.921301 10 C 3.673994 2.438567 1.348149 2.483737 3.776762 11 C 4.224230 3.782056 2.486806 1.350262 2.444931 12 H 3.442002 3.920288 3.492056 2.186940 1.089680 13 H 2.182433 3.391310 3.954119 3.467454 2.134198 14 H 4.933287 4.236170 2.791183 2.152987 3.453953 15 S 5.101379 4.476350 3.377461 3.027949 3.977364 16 O 4.687461 3.785185 2.807234 3.131263 4.249358 17 O 6.381487 5.765294 4.529162 3.973412 4.927997 18 H 4.606742 3.453790 2.152434 2.782547 4.228913 19 H 4.880962 4.663173 3.485391 2.141347 2.702549 6 7 8 9 10 6 C 0.000000 7 H 4.867404 0.000000 8 H 2.183619 4.755998 0.000000 9 H 3.438907 2.425731 2.495010 0.000000 10 C 4.213064 1.081975 4.570994 2.632514 0.000000 11 C 3.679059 4.019453 5.310238 4.658244 2.939881 12 H 2.130689 5.607260 4.306103 5.010850 4.655404 13 H 1.089722 5.927232 2.458826 4.304925 5.300678 14 H 4.605371 3.751629 6.016119 4.941667 2.724739 15 S 4.885091 4.099201 6.067013 5.073452 3.356071 16 O 4.888508 2.915614 5.579794 4.120581 2.440453 17 O 6.010325 5.130023 7.385330 6.381157 4.359263 18 H 4.924710 1.799701 5.564299 3.713179 1.081299 19 H 4.046062 5.098964 5.939251 5.611992 4.020380 11 12 13 14 15 11 C 0.000000 12 H 2.641933 0.000000 13 H 4.576641 2.491767 0.000000 14 H 1.081846 3.714242 5.562094 0.000000 15 S 2.618560 4.287535 5.766478 2.650336 0.000000 16 O 3.131612 4.866533 5.871171 2.997648 1.422396 17 O 3.108609 4.999575 6.846741 2.881957 1.417886 18 H 2.710451 4.935282 6.008991 2.117432 3.094843 19 H 1.081192 2.439619 4.765777 1.794964 3.058881 16 17 18 19 16 O 0.000000 17 O 2.586292 0.000000 18 H 2.376645 3.789971 0.000000 19 H 3.919173 3.213699 3.735678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736165 0.6589913 0.5751392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4177110191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827158027101E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=5.40D-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 0.000219836 -0.000181054 -0.000245705 2 6 0.000732158 -0.000053561 0.000379001 3 6 0.000817753 0.000165964 0.000691662 4 6 0.000549159 0.000161364 0.000629775 5 6 0.000069941 0.000030371 -0.000003682 6 6 -0.000101666 -0.000144624 -0.000465727 7 1 0.000193074 0.000000699 0.000238898 8 1 0.000003223 -0.000028222 -0.000049867 9 1 0.000086253 -0.000009514 0.000047533 10 6 0.001519062 0.000354348 0.001580073 11 6 0.001126435 0.000249042 0.001735624 12 1 -0.000014167 0.000007307 -0.000012757 13 1 -0.000044977 -0.000016064 -0.000082259 14 1 0.000083048 0.000044120 0.000089477 15 16 -0.003174520 0.000461304 -0.002567727 16 8 -0.002025825 0.000211940 -0.001942204 17 8 -0.000250640 -0.001319852 -0.000303967 18 1 0.000104132 0.000039141 0.000077749 19 1 0.000107720 0.000027291 0.000204104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174520 RMS 0.000828844 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 = 0.006100245 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69253 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070612 0.265952 -0.592197 2 6 0 2.224284 1.197966 -0.111063 3 6 0 0.977383 0.838426 0.579626 4 6 0 0.657568 -0.603575 0.706887 5 6 0 1.621472 -1.556989 0.135771 6 6 0 2.762122 -1.150759 -0.457173 7 1 0 0.344130 2.861765 0.865744 8 1 0 3.998089 0.532753 -1.094895 9 1 0 2.432682 2.263852 -0.213062 10 6 0 0.153663 1.808437 1.022777 11 6 0 -0.477584 -1.052239 1.282513 12 1 0 1.377839 -2.614319 0.236417 13 1 0 3.486045 -1.860232 -0.857175 14 1 0 -1.160098 -0.430771 1.846309 15 16 0 -2.023953 -0.150637 -0.663495 16 8 0 -1.539523 1.185315 -0.668439 17 8 0 -3.225262 -0.712249 -0.163668 18 1 0 -0.767117 1.628372 1.560109 19 1 0 -0.733739 -2.100702 1.344811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.466273 1.470062 0.000000 4 C 2.875148 2.523726 1.482512 0.000000 5 C 2.439889 2.830917 2.519895 1.471150 0.000000 6 C 1.456182 2.434250 2.866549 2.466494 1.348217 7 H 4.037021 2.693948 2.139340 3.483111 4.657237 8 H 1.088165 2.134671 3.467293 3.961911 3.395566 9 H 2.131268 1.090846 2.185884 3.495636 3.921552 10 C 3.673689 2.438388 1.347524 2.484252 3.777213 11 C 4.223963 3.782270 2.487086 1.349524 2.444550 12 H 3.442098 3.920552 3.492793 2.187059 1.089694 13 H 2.182535 3.391357 3.954812 3.467818 2.134135 14 H 4.932610 4.235344 2.790014 2.152221 3.454192 15 S 5.112066 4.491261 3.395823 3.045268 3.988204 16 O 4.701530 3.804874 2.830692 3.149422 4.261323 17 O 6.385808 5.774880 4.540849 3.980710 4.928902 18 H 4.606166 3.453482 2.151428 2.781960 4.228548 19 H 4.881202 4.663762 3.485960 2.141044 2.702669 6 7 8 9 10 6 C 0.000000 7 H 4.867971 0.000000 8 H 2.183693 4.756030 0.000000 9 H 3.439141 2.425566 2.494962 0.000000 10 C 4.213212 1.081867 4.570724 2.632228 0.000000 11 C 3.678574 4.020988 5.309983 4.658632 2.940987 12 H 2.130567 5.608218 4.306062 5.011115 4.655936 13 H 1.089688 5.927676 2.458674 4.304942 5.300767 14 H 4.605239 3.750334 6.015477 4.940655 2.723643 15 S 4.893805 4.125646 6.076028 5.088638 3.379866 16 O 4.899594 2.951669 5.592213 4.141137 2.472927 17 O 6.010591 5.154981 7.388777 6.393117 4.379343 18 H 4.924279 1.799520 5.563867 3.713042 1.081196 19 H 4.046057 5.100724 5.939482 5.612710 4.021511 11 12 13 14 15 11 C 0.000000 12 H 2.641402 0.000000 13 H 4.576186 2.491811 0.000000 14 H 1.081626 3.714938 5.562269 0.000000 15 S 2.644068 4.295551 5.772374 2.669052 0.000000 16 O 3.152869 4.875140 5.879398 3.013247 1.421079 17 O 3.123583 4.996647 6.844009 2.895538 1.417173 18 H 2.710455 4.934919 6.008578 2.115754 3.112704 19 H 1.081097 2.439488 4.765831 1.794979 3.082320 16 17 18 19 16 O 0.000000 17 O 2.587907 0.000000 18 H 2.399862 3.806887 0.000000 19 H 3.937051 3.226608 3.735432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612142 0.6554795 0.5732638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0294688514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866891797506E-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 0.000212762 -0.000177486 -0.000224587 2 6 0.000718273 -0.000058659 0.000382811 3 6 0.000793557 0.000153671 0.000662520 4 6 0.000534083 0.000163418 0.000605977 5 6 0.000062917 0.000035446 0.000008096 6 6 -0.000113712 -0.000138793 -0.000455137 7 1 0.000170414 0.000001825 0.000203888 8 1 0.000003828 -0.000027455 -0.000045425 9 1 0.000085664 -0.000010475 0.000049927 10 6 0.001384971 0.000313478 0.001403186 11 6 0.001012484 0.000278263 0.001544944 12 1 -0.000014339 0.000007931 -0.000010100 13 1 -0.000046938 -0.000014835 -0.000080497 14 1 0.000078443 0.000044689 0.000086480 15 16 -0.002952262 0.000409518 -0.002352383 16 8 -0.001909994 0.000216002 -0.001740621 17 8 -0.000211650 -0.001261142 -0.000296693 18 1 0.000098095 0.000035023 0.000078706 19 1 0.000093405 0.000029581 0.000178907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952262 RMS 0.000764519 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 = 0.005658486 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96181 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072495 0.264446 -0.594097 2 6 0 2.230523 1.197507 -0.107754 3 6 0 0.984015 0.839951 0.585350 4 6 0 0.661928 -0.602232 0.712141 5 6 0 1.622082 -1.556729 0.135807 6 6 0 2.761048 -1.152028 -0.461069 7 1 0 0.360984 2.864243 0.884980 8 1 0 3.998869 0.529901 -1.099582 9 1 0 2.441489 2.263066 -0.207775 10 6 0 0.165435 1.810848 1.034440 11 6 0 -0.469020 -1.049744 1.295391 12 1 0 1.376381 -2.613688 0.235445 13 1 0 3.481637 -1.862212 -0.865715 14 1 0 -1.152964 -0.425508 1.854003 15 16 0 -2.033139 -0.149224 -0.670917 16 8 0 -1.551773 1.186550 -0.679236 17 8 0 -3.226760 -0.720442 -0.165496 18 1 0 -0.758008 1.631231 1.567165 19 1 0 -0.725160 -2.097867 1.361789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466587 1.470381 0.000000 4 C 2.875451 2.524237 1.483141 0.000000 5 C 2.439905 2.831137 2.520574 1.471435 0.000000 6 C 1.456398 2.434462 2.867197 2.466779 1.348068 7 H 4.037190 2.694198 2.139089 3.483804 4.657963 8 H 1.088187 2.134589 3.467632 3.962226 3.395487 9 H 2.131172 1.090838 2.185985 3.496142 3.921774 10 C 3.673485 2.438315 1.346995 2.484620 3.777557 11 C 4.223694 3.782391 2.487251 1.348886 2.444254 12 H 3.442180 3.920785 3.493424 2.187153 1.089706 13 H 2.182624 3.391412 3.955426 3.468132 2.134084 14 H 4.931909 4.234459 2.788825 2.151491 3.454379 15 S 5.122941 4.506623 3.414659 3.062916 3.999064 16 O 4.716077 3.825242 2.854738 3.167987 4.273550 17 O 6.390174 5.784791 4.552936 3.988248 4.929648 18 H 4.605639 3.453229 2.150518 2.781302 4.228085 19 H 4.881414 4.664237 3.486390 2.140790 2.702852 6 7 8 9 10 6 C 0.000000 7 H 4.868531 0.000000 8 H 2.183755 4.756243 0.000000 9 H 3.439352 2.425701 2.494917 0.000000 10 C 4.213358 1.081767 4.570568 2.632113 0.000000 11 C 3.678173 4.022019 5.309728 4.658893 2.941702 12 H 2.130466 5.608980 4.306030 5.011350 4.656319 13 H 1.089655 5.928136 2.458542 4.304964 5.300864 14 H 4.605092 3.748801 6.014802 4.939579 2.722342 15 S 4.902437 4.151341 6.085235 5.104502 3.403506 16 O 4.910903 2.986649 5.605132 4.162608 2.505043 17 O 6.010614 5.179323 7.392266 6.405634 4.399348 18 H 4.923822 1.799400 5.563483 3.713005 1.081113 19 H 4.046118 5.101921 5.939694 5.613282 4.022234 11 12 13 14 15 11 C 0.000000 12 H 2.641006 0.000000 13 H 4.575826 2.491862 0.000000 14 H 1.081432 3.715568 5.562419 0.000000 15 S 2.669039 4.303476 5.777979 2.688171 0.000000 16 O 3.173722 4.883906 5.887695 3.029039 1.419885 17 O 3.138114 4.993400 6.840800 2.909638 1.416500 18 H 2.710166 4.934413 6.008132 2.113869 3.131292 19 H 1.081008 2.439508 4.765968 1.795014 3.104821 16 17 18 19 16 O 0.000000 17 O 2.589619 0.000000 18 H 2.423658 3.824554 0.000000 19 H 3.954297 3.238503 3.734894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491026 0.6519555 0.5713569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6442365586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903394397142E-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 0.000204980 -0.000172382 -0.000202081 2 6 0.000698249 -0.000062649 0.000379152 3 6 0.000762814 0.000142732 0.000628485 4 6 0.000512333 0.000162945 0.000574945 5 6 0.000055062 0.000039169 0.000015653 6 6 -0.000121297 -0.000132258 -0.000436647 7 1 0.000151376 0.000003197 0.000173943 8 1 0.000004380 -0.000026559 -0.000040920 9 1 0.000084098 -0.000011406 0.000050853 10 6 0.001265716 0.000283030 0.001244862 11 6 0.000906574 0.000293724 0.001369486 12 1 -0.000014451 0.000008385 -0.000008042 13 1 -0.000047848 -0.000013443 -0.000077172 14 1 0.000073491 0.000044097 0.000082544 15 16 -0.002730388 0.000356457 -0.002146681 16 8 -0.001803015 0.000217091 -0.001554549 17 8 -0.000174863 -0.001194781 -0.000287087 18 1 0.000092312 0.000032152 0.000077523 19 1 0.000080478 0.000030499 0.000155734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730388 RMS 0.000703235 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 = 0.005379577 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.23109 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.074491 0.262831 -0.595959 2 6 0 2.237077 1.196990 -0.104194 3 6 0 0.990954 0.841482 0.591238 4 6 0 0.666472 -0.600757 0.717537 5 6 0 1.622643 -1.556417 0.135914 6 6 0 2.759844 -1.153332 -0.465116 7 1 0 0.377360 2.866618 0.902960 8 1 0 3.999787 0.526889 -1.104187 9 1 0 2.450859 2.262184 -0.201984 10 6 0 0.177158 1.813263 1.045728 11 6 0 -0.460689 -1.046923 1.307826 12 1 0 1.374781 -2.612975 0.234578 13 1 0 3.476870 -1.864288 -0.874625 14 1 0 -1.145599 -0.420043 1.861947 15 16 0 -2.042368 -0.147881 -0.678297 16 8 0 -1.564376 1.187926 -0.689738 17 8 0 -3.228154 -0.728894 -0.167404 18 1 0 -0.748477 1.634205 1.574689 19 1 0 -0.717102 -2.094657 1.377883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466861 1.470658 0.000000 4 C 2.875694 2.524666 1.483676 0.000000 5 C 2.439911 2.831330 2.521164 1.471677 0.000000 6 C 1.456585 2.434659 2.867776 2.467025 1.347940 7 H 4.037448 2.694544 2.138889 3.484345 4.658576 8 H 1.088207 2.134518 3.467926 3.962481 3.395413 9 H 2.131091 1.090828 2.186074 3.496568 3.921968 10 C 3.673352 2.438315 1.346545 2.484881 3.777821 11 C 4.223429 3.782444 2.487336 1.348331 2.444020 12 H 3.442247 3.920988 3.493966 2.187229 1.089717 13 H 2.182704 3.391470 3.955973 3.468404 2.134042 14 H 4.931205 4.233557 2.787652 2.150798 3.454518 15 S 5.133976 4.522380 3.433890 3.080790 4.009890 16 O 4.731140 3.846296 2.879346 3.186926 4.286048 17 O 6.394569 5.794978 4.565358 3.995955 4.930216 18 H 4.605157 3.453019 2.149699 2.780620 4.227571 19 H 4.881597 4.664619 3.486715 2.140578 2.703072 6 7 8 9 10 6 C 0.000000 7 H 4.869073 0.000000 8 H 2.183807 4.756570 0.000000 9 H 3.439544 2.426034 2.494875 0.000000 10 C 4.213503 1.081675 4.570491 2.632115 0.000000 11 C 3.677837 4.022691 5.309476 4.659059 2.942144 12 H 2.130382 5.609592 4.306007 5.011557 4.656592 13 H 1.089625 5.928596 2.458428 4.304987 5.300966 14 H 4.604935 3.747159 6.014119 4.938488 2.720948 15 S 4.910969 4.176442 6.094615 5.120975 3.427046 16 O 4.922482 3.020767 5.618599 4.184979 2.536893 17 O 6.010400 5.203183 7.395788 6.418640 4.419321 18 H 4.923362 1.799325 5.563141 3.713041 1.081047 19 H 4.046220 5.102711 5.939884 5.613736 4.022670 11 12 13 14 15 11 C 0.000000 12 H 2.640706 0.000000 13 H 4.575538 2.491916 0.000000 14 H 1.081263 3.716126 5.562544 0.000000 15 S 2.693450 4.311256 5.783302 2.707602 0.000000 16 O 3.194204 4.892836 5.896131 3.045001 1.418798 17 O 3.152192 4.989825 6.837151 2.924156 1.415866 18 H 2.709702 4.933828 6.007675 2.111909 3.150545 19 H 1.080927 2.439626 4.766159 1.795066 3.126363 16 17 18 19 16 O 0.000000 17 O 2.591368 0.000000 18 H 2.447955 3.842905 0.000000 19 H 3.970930 3.249401 3.734185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372764 0.6484279 0.5694189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2620540397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936891728441E-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 0.000197274 -0.000166351 -0.000178869 2 6 0.000673480 -0.000065644 0.000369084 3 6 0.000727611 0.000133115 0.000591153 4 6 0.000485730 0.000160644 0.000538712 5 6 0.000046427 0.000041882 0.000019226 6 6 -0.000124617 -0.000125325 -0.000412026 7 1 0.000135551 0.000004465 0.000148876 8 1 0.000004930 -0.000025591 -0.000036452 9 1 0.000081716 -0.000012263 0.000050480 10 6 0.001160914 0.000260010 0.001106095 11 6 0.000810277 0.000299202 0.001211448 12 1 -0.000014578 0.000008719 -0.000006612 13 1 -0.000047782 -0.000012017 -0.000072652 14 1 0.000068507 0.000042723 0.000078101 15 16 -0.002516122 0.000304966 -0.001954798 16 8 -0.001704469 0.000215880 -0.001386145 17 8 -0.000140884 -0.001125056 -0.000275708 18 1 0.000086923 0.000030156 0.000075051 19 1 0.000069112 0.000030486 0.000135037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516122 RMS 0.000646034 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 = 0.005244700 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50037 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076604 0.261113 -0.597756 2 6 0 2.243915 1.196414 -0.100430 3 6 0 0.998160 0.843024 0.597248 4 6 0 0.671151 -0.599161 0.723019 5 6 0 1.623138 -1.556055 0.136063 6 6 0 2.758534 -1.154668 -0.469254 7 1 0 0.393398 2.868945 0.919835 8 1 0 4.000859 0.523719 -1.108665 9 1 0 2.460734 2.261205 -0.195785 10 6 0 0.188881 1.815721 1.056680 11 6 0 -0.452589 -1.043826 1.319820 12 1 0 1.373019 -2.612180 0.233766 13 1 0 3.471809 -1.866449 -0.883771 14 1 0 -1.138050 -0.414420 1.870097 15 16 0 -2.051611 -0.146622 -0.685627 16 8 0 -1.577359 1.189440 -0.699944 17 8 0 -3.229434 -0.737570 -0.169381 18 1 0 -0.738550 1.637345 1.582611 19 1 0 -0.709550 -2.091130 1.393096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467101 1.470900 0.000000 4 C 2.875886 2.525024 1.484133 0.000000 5 C 2.439908 2.831498 2.521680 1.471884 0.000000 6 C 1.456749 2.434841 2.868295 2.467239 1.347829 7 H 4.037755 2.694942 2.138728 3.484774 4.659097 8 H 1.088226 2.134458 3.468184 3.962686 3.395344 9 H 2.131020 1.090817 2.186152 3.496927 3.922137 10 C 3.673270 2.438362 1.346161 2.485070 3.778029 11 C 4.223171 3.782449 2.487365 1.347847 2.443830 12 H 3.442303 3.921166 3.494435 2.187289 1.089728 13 H 2.182776 3.391531 3.956463 3.468641 2.134007 14 H 4.930512 4.232664 2.786521 2.150145 3.454615 15 S 5.145150 4.538474 3.453443 3.098792 4.020630 16 O 4.746747 3.868023 2.904481 3.206200 4.298818 17 O 6.398983 5.805394 4.578050 4.003760 4.930585 18 H 4.604717 3.452846 2.148964 2.779949 4.227041 19 H 4.881752 4.664925 3.486963 2.140400 2.703308 6 7 8 9 10 6 C 0.000000 7 H 4.869589 0.000000 8 H 2.183850 4.756960 0.000000 9 H 3.439718 2.426486 2.494833 0.000000 10 C 4.213645 1.081589 4.570466 2.632193 0.000000 11 C 3.677551 4.023116 5.309231 4.659156 2.942403 12 H 2.130313 5.610088 4.305988 5.011738 4.656789 13 H 1.089595 5.929044 2.458328 4.305012 5.301070 14 H 4.604768 3.745507 6.013444 4.937416 2.719544 15 S 4.919397 4.201098 6.104156 5.137979 3.450540 16 O 4.934372 3.054228 5.632651 4.208212 2.568571 17 O 6.009962 5.226687 7.399340 6.432056 4.439301 18 H 4.922914 1.799283 5.562834 3.713127 1.080995 19 H 4.046345 5.103217 5.940050 5.614095 4.022915 11 12 13 14 15 11 C 0.000000 12 H 2.640472 0.000000 13 H 4.575305 2.491972 0.000000 14 H 1.081116 3.716610 5.562640 0.000000 15 S 2.717290 4.318837 5.788371 2.727276 0.000000 16 O 3.214348 4.901924 5.904773 3.061122 1.417808 17 O 3.165814 4.985906 6.833109 2.939010 1.415272 18 H 2.709153 4.933211 6.007223 2.109973 3.170421 19 H 1.080854 2.439801 4.766378 1.795132 3.146956 16 17 18 19 16 O 0.000000 17 O 2.593108 0.000000 18 H 2.472706 3.861890 0.000000 19 H 3.986985 3.259337 3.733401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257314 0.6449038 0.5674508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8829577380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967632268276E-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 0.000190100 -0.000159878 -0.000155603 2 6 0.000645189 -0.000067694 0.000353831 3 6 0.000689749 0.000124665 0.000552000 4 6 0.000456050 0.000157057 0.000499362 5 6 0.000037217 0.000043786 0.000019456 6 6 -0.000124166 -0.000118246 -0.000383156 7 1 0.000122416 0.000005454 0.000128192 8 1 0.000005508 -0.000024597 -0.000032100 9 1 0.000078679 -0.000012998 0.000049023 10 6 0.001069206 0.000241847 0.000986261 11 6 0.000724064 0.000297884 0.001071195 12 1 -0.000014755 0.000008974 -0.000005766 13 1 -0.000046875 -0.000010651 -0.000067335 14 1 0.000063698 0.000040893 0.000073499 15 16 -0.002314105 0.000257182 -0.001778714 16 8 -0.001613443 0.000212794 -0.001235891 17 8 -0.000109810 -0.001055063 -0.000263126 18 1 0.000081994 0.000028690 0.000071940 19 1 0.000059286 0.000029903 0.000116932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314105 RMS 0.000593401 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 = 0.005230804 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76966 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.078841 0.259297 -0.599461 2 6 0 2.251002 1.195782 -0.096512 3 6 0 1.005592 0.844582 0.603336 4 6 0 0.675920 -0.597451 0.728528 5 6 0 1.623554 -1.555644 0.136223 6 6 0 2.757142 -1.156033 -0.473423 7 1 0 0.409225 2.871262 0.935765 8 1 0 4.002102 0.520396 -1.112969 9 1 0 2.471044 2.260127 -0.189290 10 6 0 0.200645 1.818244 1.067343 11 6 0 -0.444716 -1.040493 1.331381 12 1 0 1.371074 -2.611307 0.232957 13 1 0 3.466522 -1.868689 -0.893018 14 1 0 -1.130348 -0.408673 1.878419 15 16 0 -2.060849 -0.145451 -0.692899 16 8 0 -1.590739 1.191084 -0.709860 17 8 0 -3.230588 -0.746440 -0.171414 18 1 0 -0.728241 1.640679 1.590891 19 1 0 -0.702479 -2.087332 1.407455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467314 1.471113 0.000000 4 C 2.876038 2.525324 1.484526 0.000000 5 C 2.439897 2.831643 2.522133 1.472062 0.000000 6 C 1.456892 2.435010 2.868763 2.467425 1.347731 7 H 4.038085 2.695361 2.138596 3.485118 4.659545 8 H 1.088244 2.134405 3.468411 3.962850 3.395278 9 H 2.130957 1.090805 2.186223 3.497229 3.922283 10 C 3.673222 2.438438 1.345830 2.485209 3.778197 11 C 4.222921 3.782420 2.487359 1.347422 2.443671 12 H 3.442347 3.921320 3.494843 2.187337 1.089738 13 H 2.182841 3.391591 3.956904 3.468849 2.133978 14 H 4.929842 4.231803 2.785449 2.149533 3.454673 15 S 5.156448 4.554848 3.473248 3.116835 4.031241 16 O 4.762918 3.890398 2.930100 3.225766 4.311850 17 O 6.403407 5.815984 4.590949 4.011596 4.930735 18 H 4.604316 3.452702 2.148304 2.779310 4.226520 19 H 4.881881 4.665170 3.487153 2.140251 2.703545 6 7 8 9 10 6 C 0.000000 7 H 4.870076 0.000000 8 H 2.183887 4.757379 0.000000 9 H 3.439874 2.427001 2.494792 0.000000 10 C 4.213783 1.081511 4.570476 2.632318 0.000000 11 C 3.677304 4.023376 5.308994 4.659205 2.942547 12 H 2.130253 5.610495 4.305972 5.011895 4.656933 13 H 1.089567 5.929473 2.458242 4.305035 5.301173 14 H 4.604594 3.743909 6.012788 4.936389 2.718187 15 S 4.927726 4.225443 6.113852 5.155432 3.474032 16 O 4.946609 3.087221 5.647317 4.232249 2.600161 17 O 6.009317 5.249938 7.402919 6.445803 4.459314 18 H 4.922488 1.799265 5.562557 3.713245 1.080953 19 H 4.046480 5.103532 5.940191 5.614379 4.023038 11 12 13 14 15 11 C 0.000000 12 H 2.640282 0.000000 13 H 4.575111 2.492028 0.000000 14 H 1.080989 3.717022 5.562708 0.000000 15 S 2.740564 4.326170 5.793222 2.747142 0.000000 16 O 3.234188 4.911152 5.913683 3.077397 1.416904 17 O 3.178985 4.981620 6.828722 2.954135 1.414717 18 H 2.708581 4.932594 6.006787 2.108128 3.190893 19 H 1.080787 2.440004 4.766608 1.795209 3.166632 16 17 18 19 16 O 0.000000 17 O 2.594808 0.000000 18 H 2.497898 3.881468 0.000000 19 H 4.002505 3.268357 3.732610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144632 0.6413890 0.5654541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5070020351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995866722099E-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 0.000183600 -0.000153320 -0.000132939 2 6 0.000614434 -0.000068845 0.000334711 3 6 0.000650705 0.000117188 0.000512397 4 6 0.000424895 0.000152555 0.000458822 5 6 0.000027726 0.000045021 0.000017218 6 6 -0.000120644 -0.000111209 -0.000351862 7 1 0.000111445 0.000006106 0.000111254 8 1 0.000006109 -0.000023607 -0.000027947 9 1 0.000075150 -0.000013563 0.000046727 10 6 0.000988862 0.000226610 0.000883740 11 6 0.000647673 0.000292190 0.000948022 12 1 -0.000014974 0.000009177 -0.000005393 13 1 -0.000045287 -0.000009406 -0.000061591 14 1 0.000059197 0.000038833 0.000068919 15 16 -0.002126883 0.000214467 -0.001618980 16 8 -0.001528912 0.000208187 -0.001103181 17 8 -0.000081513 -0.000986881 -0.000249855 18 1 0.000077530 0.000027494 0.000068621 19 1 0.000050886 0.000029003 0.000101317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126883 RMS 0.000545442 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 = 0.005308578 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.03895 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.081205 0.257388 -0.601049 2 6 0 2.258301 1.195093 -0.092492 3 6 0 1.013214 0.846159 0.609462 4 6 0 0.680740 -0.595636 0.734015 5 6 0 1.623875 -1.555185 0.136366 6 6 0 2.755697 -1.157426 -0.477568 7 1 0 0.424936 2.873590 0.950902 8 1 0 4.003533 0.516925 -1.117058 9 1 0 2.481717 2.258952 -0.182608 10 6 0 0.212482 1.820842 1.077767 11 6 0 -0.437065 -1.036956 1.342526 12 1 0 1.368926 -2.610355 0.232101 13 1 0 3.461076 -1.870999 -0.902246 14 1 0 -1.122518 -0.402823 1.886887 15 16 0 -2.070064 -0.144371 -0.700110 16 8 0 -1.604520 1.192854 -0.719497 17 8 0 -3.231607 -0.755480 -0.173493 18 1 0 -0.717560 1.644217 1.599511 19 1 0 -0.695863 -2.083300 1.421007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876157 2.525574 1.484865 0.000000 5 C 2.439879 2.831766 2.522534 1.472216 0.000000 6 C 1.457018 2.435166 2.869187 2.467587 1.347645 7 H 4.038419 2.695783 2.138488 3.485399 4.659932 8 H 1.088262 2.134358 3.468613 3.962981 3.395215 9 H 2.130900 1.090793 2.186289 3.497483 3.922406 10 C 3.673198 2.438533 1.345544 2.485316 3.778336 11 C 4.222681 3.782369 2.487330 1.347047 2.443533 12 H 3.442381 3.921452 3.495200 2.187376 1.089747 13 H 2.182900 3.391650 3.957301 3.469030 2.133954 14 H 4.929198 4.230982 2.784443 2.148960 3.454698 15 S 5.167862 4.571445 3.493241 3.134849 4.041692 16 O 4.779660 3.913378 2.956157 3.245583 4.325131 17 O 6.407832 5.826696 4.603996 4.019401 4.930644 18 H 4.603952 3.452583 2.147713 2.778717 4.226024 19 H 4.881985 4.665365 3.487303 2.140126 2.703774 6 7 8 9 10 6 C 0.000000 7 H 4.870530 0.000000 8 H 2.183917 4.757803 0.000000 9 H 3.440015 2.427544 2.494751 0.000000 10 C 4.213916 1.081439 4.570506 2.632473 0.000000 11 C 3.677089 4.023529 5.308767 4.659219 2.942620 12 H 2.130203 5.610833 4.305957 5.012029 4.657040 13 H 1.089540 5.929876 2.458167 4.305057 5.301274 14 H 4.604414 3.742401 6.012156 4.935419 2.716907 15 S 4.935967 4.249583 6.123703 5.173246 3.497560 16 O 4.959218 3.119904 5.662614 4.257012 2.631734 17 O 6.008480 5.273018 7.406523 6.459795 4.479379 18 H 4.922090 1.799264 5.562307 3.713384 1.080921 19 H 4.046615 5.103719 5.940309 5.614601 4.023087 11 12 13 14 15 11 C 0.000000 12 H 2.640120 0.000000 13 H 4.574946 2.492084 0.000000 14 H 1.080879 3.717366 5.562746 0.000000 15 S 2.763287 4.333214 5.797897 2.767163 0.000000 16 O 3.253758 4.920501 5.922910 3.093824 1.416078 17 O 3.191709 4.976944 6.824036 2.969476 1.414200 18 H 2.708026 4.931999 6.006374 2.106406 3.211942 19 H 1.080728 2.440213 4.766835 1.795295 3.185437 16 17 18 19 16 O 0.000000 17 O 2.596447 0.000000 18 H 2.523535 3.901605 0.000000 19 H 4.017537 3.276512 3.731852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034673 0.6378885 0.5634309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1342662422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102183587956E-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=1.44D-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 0.000177670 -0.000146871 -0.000111564 2 6 0.000582164 -0.000069173 0.000313075 3 6 0.000611606 0.000110489 0.000473487 4 6 0.000393535 0.000147415 0.000418731 5 6 0.000018382 0.000045675 0.000013483 6 6 -0.000114864 -0.000104379 -0.000319749 7 1 0.000102179 0.000006440 0.000097405 8 1 0.000006715 -0.000022639 -0.000024061 9 1 0.000071291 -0.000013933 0.000043849 10 6 0.000918100 0.000212998 0.000796405 11 6 0.000580449 0.000283789 0.000840601 12 1 -0.000015203 0.000009343 -0.000005353 13 1 -0.000043194 -0.000008313 -0.000055732 14 1 0.000055064 0.000036681 0.000064474 15 16 -0.001955507 0.000177480 -0.001475286 16 8 -0.001449911 0.000202362 -0.000986730 17 8 -0.000055719 -0.000921713 -0.000236333 18 1 0.000073493 0.000026393 0.000065327 19 1 0.000043750 0.000027955 0.000087972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955507 RMS 0.000502024 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 = 0.005448633 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.30825 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.083701 0.255392 -0.602504 2 6 0 2.265774 1.194351 -0.088417 3 6 0 1.020992 0.847753 0.615590 4 6 0 0.685578 -0.593724 0.739440 5 6 0 1.624094 -1.554679 0.136473 6 6 0 2.754221 -1.158845 -0.481643 7 1 0 0.440607 2.875939 0.965386 8 1 0 4.005163 0.513311 -1.120900 9 1 0 2.492677 2.257683 -0.175843 10 6 0 0.224415 1.823516 1.088001 11 6 0 -0.429624 -1.033240 1.353275 12 1 0 1.366562 -2.609327 0.231157 13 1 0 3.455534 -1.873374 -0.911352 14 1 0 -1.114579 -0.396887 1.895480 15 16 0 -2.079246 -0.143378 -0.707260 16 8 0 -1.618698 1.194742 -0.728869 17 8 0 -3.232478 -0.764670 -0.175604 18 1 0 -0.706513 1.647953 1.608469 19 1 0 -0.689672 -2.079064 1.433806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467673 1.471474 0.000000 4 C 2.876248 2.525783 1.485159 0.000000 5 C 2.439856 2.831871 2.522888 1.472351 0.000000 6 C 1.457130 2.435310 2.869571 2.467730 1.347568 7 H 4.038749 2.696196 2.138397 3.485631 4.660270 8 H 1.088278 2.134318 3.468793 3.963084 3.395153 9 H 2.130849 1.090781 2.186350 3.497696 3.922510 10 C 3.673192 2.438638 1.345296 2.485401 3.778454 11 C 4.222451 3.782301 2.487288 1.346715 2.443412 12 H 3.442407 3.921565 3.495513 2.187407 1.089757 13 H 2.182954 3.391708 3.957661 3.469189 2.133934 14 H 4.928584 4.230209 2.783507 2.148427 3.454695 15 S 5.179384 4.588211 3.513368 3.152777 4.051961 16 O 4.796968 3.936915 2.982606 3.265613 4.338644 17 O 6.412245 5.837477 4.617132 4.027119 4.930294 18 H 4.603623 3.452487 2.147185 2.778173 4.225560 19 H 4.882068 4.665519 3.487421 2.140021 2.703991 6 7 8 9 10 6 C 0.000000 7 H 4.870953 0.000000 8 H 2.183943 4.758220 0.000000 9 H 3.440142 2.428093 2.494710 0.000000 10 C 4.214046 1.081373 4.570551 2.632644 0.000000 11 C 3.676897 4.023610 5.308549 4.659208 2.942650 12 H 2.130160 5.611117 4.305942 5.012143 4.657122 13 H 1.089514 5.930253 2.458102 4.305078 5.301371 14 H 4.604227 3.740998 6.011553 4.934513 2.715716 15 S 4.944136 4.273603 6.133708 5.191338 3.521149 16 O 4.972214 3.152406 5.678543 4.282416 2.663351 17 O 6.007462 5.295984 7.410146 6.473949 4.499502 18 H 4.921724 1.799275 5.562082 3.713537 1.080896 19 H 4.046746 5.103822 5.940405 5.614774 4.023092 11 12 13 14 15 11 C 0.000000 12 H 2.639979 0.000000 13 H 4.574802 2.492139 0.000000 14 H 1.080784 3.717651 5.562756 0.000000 15 S 2.785482 4.339946 5.802442 2.787312 0.000000 16 O 3.273090 4.929946 5.932492 3.110406 1.415322 17 O 3.203996 4.971859 6.819094 2.984988 1.413720 18 H 2.707506 4.931437 6.005987 2.104819 3.233553 19 H 1.080675 2.440420 4.767055 1.795385 3.203429 16 17 18 19 16 O 0.000000 17 O 2.598015 0.000000 18 H 2.549633 3.922266 0.000000 19 H 4.032128 3.283853 3.731145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927377 0.6344062 0.5613839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7648533184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104576375441E-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 0.000172053 -0.000140646 -0.000092018 2 6 0.000549184 -0.000068788 0.000290131 3 6 0.000573295 0.000104386 0.000436218 4 6 0.000363005 0.000141811 0.000380401 5 6 0.000009566 0.000045831 0.000009144 6 6 -0.000107600 -0.000097838 -0.000288129 7 1 0.000094230 0.000006499 0.000086039 8 1 0.000007268 -0.000021696 -0.000020528 9 1 0.000067241 -0.000014101 0.000040617 10 6 0.000855255 0.000200222 0.000721944 11 6 0.000521513 0.000273742 0.000747312 12 1 -0.000015390 0.000009479 -0.000005496 13 1 -0.000040772 -0.000007372 -0.000050014 14 1 0.000051308 0.000034519 0.000060228 15 16 -0.001799889 0.000146341 -0.001346822 16 8 -0.001375660 0.000195588 -0.000884885 17 8 -0.000032154 -0.000860122 -0.000222927 18 1 0.000069835 0.000025296 0.000062159 19 1 0.000037713 0.000026850 0.000076627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799889 RMS 0.000462860 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 = 0.005632725 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.57754 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086325 0.253313 -0.603815 2 6 0 2.273383 1.193557 -0.084332 3 6 0 1.028895 0.849364 0.621694 4 6 0 0.690408 -0.591725 0.744774 5 6 0 1.624204 -1.554130 0.136530 6 6 0 2.752737 -1.160287 -0.485609 7 1 0 0.456287 2.878311 0.979336 8 1 0 4.006993 0.509562 -1.124478 9 1 0 2.503855 2.256325 -0.169084 10 6 0 0.236457 1.826261 1.098087 11 6 0 -0.422384 -1.029367 1.363653 12 1 0 1.363976 -2.608225 0.230099 13 1 0 3.449946 -1.875807 -0.920256 14 1 0 -1.106544 -0.390876 1.904184 15 16 0 -2.088390 -0.142465 -0.714351 16 8 0 -1.633259 1.196742 -0.737990 17 8 0 -3.233189 -0.773991 -0.177738 18 1 0 -0.695110 1.651872 1.617766 19 1 0 -0.683876 -2.074648 1.445915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467826 1.471629 0.000000 4 C 2.876317 2.525957 1.485415 0.000000 5 C 2.439827 2.831960 2.523204 1.472468 0.000000 6 C 1.457229 2.435443 2.869921 2.467855 1.347500 7 H 4.039069 2.696594 2.138320 3.485825 4.660567 8 H 1.088294 2.134281 3.468955 3.963164 3.395092 9 H 2.130803 1.090769 2.186407 3.497873 3.922596 10 C 3.673198 2.438749 1.345080 2.485470 3.778556 11 C 4.222231 3.782223 2.487236 1.346420 2.443303 12 H 3.442426 3.921662 3.495790 2.187432 1.089766 13 H 2.183004 3.391764 3.957986 3.469329 2.133918 14 H 4.928000 4.229483 2.782638 2.147931 3.454670 15 S 5.191005 4.605099 3.533583 3.170583 4.062038 16 O 4.814824 3.960951 3.009398 3.285822 4.352373 17 O 6.416631 5.848273 4.630306 4.034707 4.929671 18 H 4.603329 3.452411 2.146712 2.777679 4.225131 19 H 4.882131 4.665640 3.487516 2.139934 2.704193 6 7 8 9 10 6 C 0.000000 7 H 4.871347 0.000000 8 H 2.183965 4.758626 0.000000 9 H 3.440257 2.428635 2.494671 0.000000 10 C 4.214171 1.081311 4.570606 2.632826 0.000000 11 C 3.676725 4.023644 5.308341 4.659177 2.942654 12 H 2.130123 5.611357 4.305928 5.012237 4.657185 13 H 1.089489 5.930605 2.458047 4.305097 5.301465 14 H 4.604037 3.739701 6.010977 4.933669 2.714616 15 S 4.952252 4.297563 6.143862 5.209628 3.544817 16 O 4.985604 3.184822 5.695089 4.308374 2.695053 17 O 6.006274 5.318868 7.413775 6.488186 4.519677 18 H 4.921390 1.799294 5.561883 3.713701 1.080876 19 H 4.046870 5.103868 5.940481 5.614907 4.023070 11 12 13 14 15 11 C 0.000000 12 H 2.639852 0.000000 13 H 4.574673 2.492193 0.000000 14 H 1.080703 3.717884 5.562740 0.000000 15 S 2.807183 4.346354 5.806895 2.807571 0.000000 16 O 3.292216 4.939473 5.942453 3.127146 1.414630 17 O 3.215856 4.966354 6.813929 3.000633 1.413274 18 H 2.707028 4.930911 6.005628 2.103363 3.255709 19 H 1.080628 2.440617 4.767262 1.795479 3.220674 16 17 18 19 16 O 0.000000 17 O 2.599508 0.000000 18 H 2.576209 3.943411 0.000000 19 H 4.046327 3.290434 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): 1.7822657 0.6309455 0.5593162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3988793162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106785404677E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-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 0.000166429 -0.000134655 -0.000074743 2 6 0.000516174 -0.000067823 0.000266896 3 6 0.000536345 0.000098708 0.000401253 4 6 0.000334003 0.000135862 0.000344730 5 6 0.000001651 0.000045556 0.000004962 6 6 -0.000099589 -0.000091641 -0.000257988 7 1 0.000087296 0.000006340 0.000076635 8 1 0.000007721 -0.000020778 -0.000017395 9 1 0.000063123 -0.000014083 0.000037239 10 6 0.000798860 0.000187865 0.000658104 11 6 0.000469959 0.000262685 0.000666521 12 1 -0.000015485 0.000009590 -0.000005692 13 1 -0.000038179 -0.000006573 -0.000044606 14 1 0.000047911 0.000032389 0.000056209 15 16 -0.001659284 0.000120783 -0.001232515 16 8 -0.001305495 0.000188123 -0.000795825 17 8 -0.000010543 -0.000802232 -0.000209926 18 1 0.000066484 0.000024153 0.000059127 19 1 0.000032618 0.000025731 0.000067013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659284 RMS 0.000427586 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 = 0.005848643 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84683 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.089070 0.251158 -0.604981 2 6 0 2.281094 1.192714 -0.080272 3 6 0 1.036897 0.850987 0.627753 4 6 0 0.695213 -0.589648 0.749999 5 6 0 1.624208 -1.553541 0.136532 6 6 0 2.751261 -1.161751 -0.489442 7 1 0 0.472007 2.880700 0.992848 8 1 0 4.009017 0.505686 -1.127791 9 1 0 2.515185 2.254884 -0.162407 10 6 0 0.248611 1.829067 1.108060 11 6 0 -0.415330 -1.025360 1.373689 12 1 0 1.361172 -2.607053 0.228919 13 1 0 3.444354 -1.878293 -0.928902 14 1 0 -1.098425 -0.384805 1.912983 15 16 0 -2.097491 -0.141622 -0.721390 16 8 0 -1.648185 1.198846 -0.746875 17 8 0 -3.233728 -0.783424 -0.179886 18 1 0 -0.683364 1.655951 1.627399 19 1 0 -0.678441 -2.070076 1.457395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471768 0.000000 4 C 2.876365 2.526101 1.485638 0.000000 5 C 2.439795 2.832035 2.523486 1.472570 0.000000 6 C 1.457318 2.435567 2.870241 2.467965 1.347439 7 H 4.039377 2.696976 2.138254 3.485988 4.660830 8 H 1.088310 2.134250 3.469101 3.963225 3.395032 9 H 2.130760 1.090757 2.186462 3.498020 3.922666 10 C 3.673215 2.438865 1.344890 2.485526 3.778646 11 C 4.222020 3.782137 2.487180 1.346157 2.443204 12 H 3.442439 3.921745 3.496035 2.187452 1.089775 13 H 2.183051 3.391818 3.958281 3.469451 2.133904 14 H 4.927444 4.228804 2.781834 2.147470 3.454627 15 S 5.202714 4.622065 3.553849 3.188245 4.071926 16 O 4.833201 3.985427 3.036490 3.306185 4.366302 17 O 6.420968 5.859036 4.643470 4.042129 4.928766 18 H 4.603067 3.452353 2.146290 2.777232 4.224738 19 H 4.882178 4.665734 3.487593 2.139860 2.704382 6 7 8 9 10 6 C 0.000000 7 H 4.871714 0.000000 8 H 2.183984 4.759016 0.000000 9 H 3.440361 2.429163 2.494633 0.000000 10 C 4.214292 1.081255 4.570669 2.633014 0.000000 11 C 3.676569 4.023644 5.308140 4.659132 2.942640 12 H 2.130091 5.611562 4.305913 5.012316 4.657234 13 H 1.089465 5.930934 2.457999 4.305116 5.301556 14 H 4.603843 3.738506 6.010428 4.932887 2.713602 15 S 4.960328 4.321499 6.154153 5.228047 3.568570 16 O 4.999382 3.217216 5.712224 4.334797 2.726866 17 O 6.004918 5.341683 7.417390 6.502431 4.539889 18 H 4.921088 1.799319 5.561710 3.713871 1.080861 19 H 4.046985 5.103873 5.940539 5.615006 4.023031 11 12 13 14 15 11 C 0.000000 12 H 2.639736 0.000000 13 H 4.574557 2.492246 0.000000 14 H 1.080633 3.718074 5.562702 0.000000 15 S 2.828430 4.352446 5.811293 2.827930 0.000000 16 O 3.311166 4.949068 5.952804 3.144047 1.413994 17 O 3.227305 4.960428 6.808564 3.016374 1.412859 18 H 2.706592 4.930423 6.005298 2.102027 3.278389 19 H 1.080586 2.440803 4.767456 1.795574 3.237243 16 17 18 19 16 O 0.000000 17 O 2.600926 0.000000 18 H 2.603268 3.964995 0.000000 19 H 4.060180 3.296309 3.729907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720404 0.6275095 0.5572310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0364647903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000481 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108828871182E-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=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160502 -0.000128846 -0.000059981 2 6 0.000483682 -0.000066427 0.000244149 3 6 0.000501101 0.000093323 0.000368960 4 6 0.000307003 0.000129642 0.000312304 5 6 -0.000005073 0.000044902 0.000001480 6 6 -0.000091419 -0.000085817 -0.000229978 7 1 0.000081143 0.000006021 0.000068752 8 1 0.000008027 -0.000019879 -0.000014694 9 1 0.000059033 -0.000013908 0.000033868 10 6 0.000747643 0.000175731 0.000602852 11 6 0.000424893 0.000250994 0.000596681 12 1 -0.000015452 0.000009665 -0.000005840 13 1 -0.000035550 -0.000005890 -0.000039619 14 1 0.000044843 0.000030305 0.000052432 15 16 -0.001532537 0.000100317 -0.001131166 16 8 -0.001238872 0.000180204 -0.000717717 17 8 0.000009330 -0.000747904 -0.000197552 18 1 0.000063372 0.000022953 0.000056196 19 1 0.000028329 0.000024616 0.000058873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532537 RMS 0.000395799 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 = 0.006096277 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11613 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.091923 0.248932 -0.606012 2 6 0 2.288875 1.191826 -0.076265 3 6 0 1.044976 0.852617 0.633755 4 6 0 0.699982 -0.587505 0.755112 5 6 0 1.624110 -1.552915 0.136484 6 6 0 2.749803 -1.163236 -0.493125 7 1 0 0.487779 2.883098 1.005995 8 1 0 4.011217 0.501695 -1.130855 9 1 0 2.526609 2.253367 -0.155867 10 6 0 0.260875 1.831918 1.117946 11 6 0 -0.408447 -1.021239 1.383414 12 1 0 1.358165 -2.605814 0.227625 13 1 0 3.438789 -1.880824 -0.937254 14 1 0 -1.090232 -0.378685 1.921868 15 16 0 -2.106548 -0.140835 -0.728386 16 8 0 -1.663452 1.201051 -0.755537 17 8 0 -3.234081 -0.792952 -0.182040 18 1 0 -0.671295 1.660162 1.637362 19 1 0 -0.673335 -2.065371 1.468310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526220 1.485833 0.000000 5 C 2.439760 2.832097 2.523739 1.472660 0.000000 6 C 1.457397 2.435681 2.870533 2.468062 1.347384 7 H 4.039674 2.697339 2.138196 3.486124 4.661063 8 H 1.088324 2.134221 3.469234 3.963269 3.394974 9 H 2.130720 1.090744 2.186513 3.498142 3.922722 10 C 3.673242 2.438983 1.344724 2.485572 3.778726 11 C 4.221817 3.782045 2.487119 1.345921 2.443112 12 H 3.442447 3.921816 3.496252 2.187469 1.089785 13 H 2.183094 3.391870 3.958550 3.469559 2.133893 14 H 4.926917 4.228168 2.781089 2.147043 3.454572 15 S 5.214499 4.639072 3.574140 3.205759 4.081639 16 O 4.852059 4.010284 3.063840 3.326682 4.380421 17 O 6.425232 5.869717 4.656581 4.049360 4.927578 18 H 4.602837 3.452312 2.145912 2.776827 4.224379 19 H 4.882211 4.665805 3.487654 2.139799 2.704556 6 7 8 9 10 6 C 0.000000 7 H 4.872057 0.000000 8 H 2.184000 4.759393 0.000000 9 H 3.440455 2.429674 2.494597 0.000000 10 C 4.214411 1.081202 4.570739 2.633205 0.000000 11 C 3.676426 4.023620 5.307947 4.659075 2.942613 12 H 2.130063 5.611737 4.305899 5.012381 4.657272 13 H 1.089442 5.931242 2.457957 4.305133 5.301645 14 H 4.603650 3.737402 6.009906 4.932162 2.712665 15 S 4.968380 4.345432 6.164566 5.246534 3.592407 16 O 5.013535 3.249626 5.729906 4.361603 2.758798 17 O 6.003396 5.364421 7.420964 6.516617 4.560113 18 H 4.920819 1.799347 5.561563 3.714048 1.080849 19 H 4.047092 5.103849 5.940582 5.615077 4.022980 11 12 13 14 15 11 C 0.000000 12 H 2.639629 0.000000 13 H 4.574451 2.492298 0.000000 14 H 1.080574 3.718227 5.562646 0.000000 15 S 2.849273 4.358247 5.815664 2.848389 0.000000 16 O 3.329973 4.958729 5.963542 3.161115 1.413410 17 O 3.238359 4.954091 6.803014 3.032183 1.412474 18 H 2.706194 4.929971 6.004999 2.100797 3.301561 19 H 1.080549 2.440977 4.767636 1.795670 3.253216 16 17 18 19 16 O 0.000000 17 O 2.602273 0.000000 18 H 2.630803 3.986962 0.000000 19 H 4.073738 3.301534 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): 1.7620477 0.6241005 0.5551322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6777193469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110722794776E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-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 0.000154070 -0.000123164 -0.000047795 2 6 0.000452084 -0.000064734 0.000222412 3 6 0.000467752 0.000088105 0.000339486 4 6 0.000282254 0.000123200 0.000283372 5 6 -0.000010467 0.000043916 -0.000000973 6 6 -0.000083519 -0.000080360 -0.000204461 7 1 0.000075583 0.000005593 0.000062043 8 1 0.000008158 -0.000018991 -0.000012426 9 1 0.000055044 -0.000013611 0.000030620 10 6 0.000700553 0.000163764 0.000554407 11 6 0.000385529 0.000238881 0.000536402 12 1 -0.000015265 0.000009698 -0.000005872 13 1 -0.000032987 -0.000005299 -0.000035108 14 1 0.000042068 0.000028272 0.000048905 15 16 -0.001418344 0.000084348 -0.001041541 16 8 -0.001175342 0.000172034 -0.000648802 17 8 0.000027667 -0.000696860 -0.000185976 18 1 0.000060434 0.000021698 0.000053318 19 1 0.000024729 0.000023508 0.000051988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418344 RMS 0.000367095 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 = 0.006377604 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38543 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.094868 0.246642 -0.606920 2 6 0 2.296697 1.190894 -0.072332 3 6 0 1.053112 0.854249 0.639697 4 6 0 0.704712 -0.585307 0.760117 5 6 0 1.623921 -1.552257 0.136399 6 6 0 2.748371 -1.164739 -0.496652 7 1 0 0.503600 2.885496 1.018829 8 1 0 4.013567 0.497600 -1.133696 9 1 0 2.538078 2.251778 -0.149505 10 6 0 0.273238 1.834801 1.127762 11 6 0 -0.401717 -1.017024 1.392863 12 1 0 1.354978 -2.604516 0.226238 13 1 0 3.433268 -1.883396 -0.945298 14 1 0 -1.081973 -0.372532 1.930835 15 16 0 -2.115564 -0.140091 -0.735354 16 8 0 -1.679034 1.203349 -0.763985 17 8 0 -3.234237 -0.802560 -0.184196 18 1 0 -0.658930 1.664476 1.647633 19 1 0 -0.668520 -2.060556 1.478727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876417 2.526317 1.486004 0.000000 5 C 2.439722 2.832150 2.523966 1.472740 0.000000 6 C 1.457468 2.435788 2.870802 2.468147 1.347334 7 H 4.039960 2.697684 2.138145 3.486237 4.661271 8 H 1.088339 2.134197 3.469354 3.963299 3.394917 9 H 2.130684 1.090732 2.186562 3.498242 3.922768 10 C 3.673277 2.439103 1.344578 2.485610 3.778797 11 C 4.221621 3.781948 2.487056 1.345708 2.443028 12 H 3.442451 3.921876 3.496445 2.187482 1.089794 13 H 2.183134 3.391920 3.958795 3.469654 2.133884 14 H 4.926416 4.227575 2.780398 2.146648 3.454507 15 S 5.226342 4.656088 3.594437 3.223136 4.091199 16 O 4.871355 4.035464 3.091410 3.347301 4.394720 17 O 6.429392 5.880272 4.669601 4.056383 4.926106 18 H 4.602636 3.452287 2.145574 2.776460 4.224051 19 H 4.882230 4.665857 3.487703 2.139748 2.704718 6 7 8 9 10 6 C 0.000000 7 H 4.872379 0.000000 8 H 2.184014 4.759756 0.000000 9 H 3.440541 2.430165 2.494562 0.000000 10 C 4.214527 1.081153 4.570816 2.633397 0.000000 11 C 3.676294 4.023575 5.307760 4.659009 2.942575 12 H 2.130040 5.611886 4.305884 5.012435 4.657299 13 H 1.089420 5.931532 2.457921 4.305150 5.301731 14 H 4.603457 3.736381 6.009410 4.931490 2.711797 15 S 4.976418 4.369365 6.175076 5.265039 3.616320 16 O 5.028044 3.282063 5.748085 4.388716 2.790843 17 O 6.001699 5.387063 7.424461 6.530682 4.580315 18 H 4.920581 1.799377 5.561440 3.714228 1.080839 19 H 4.047191 5.103802 5.940610 5.615126 4.022920 11 12 13 14 15 11 C 0.000000 12 H 2.639530 0.000000 13 H 4.574353 2.492349 0.000000 14 H 1.080524 3.718351 5.562576 0.000000 15 S 2.869771 4.363795 5.820028 2.868955 0.000000 16 O 3.348670 4.968461 5.974655 3.178355 1.412873 17 O 3.249042 4.947363 6.797287 3.048035 1.412115 18 H 2.705829 4.929552 6.004729 2.099660 3.325188 19 H 1.080516 2.441141 4.767804 1.795764 3.268681 16 17 18 19 16 O 0.000000 17 O 2.603552 0.000000 18 H 2.658788 4.009248 0.000000 19 H 4.087049 3.306171 3.728872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522710 0.6207205 0.5530232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227323692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112481122777E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147011 -0.000117541 -0.000038078 2 6 0.000421661 -0.000062866 0.000202006 3 6 0.000436344 0.000082983 0.000312763 4 6 0.000259813 0.000116556 0.000257958 5 6 -0.000014464 0.000042632 -0.000002271 6 6 -0.000076184 -0.000075265 -0.000181565 7 1 0.000070477 0.000005102 0.000056227 8 1 0.000008105 -0.000018104 -0.000010573 9 1 0.000051200 -0.000013227 0.000027563 10 6 0.000656728 0.000151974 0.000511281 11 6 0.000351186 0.000226478 0.000484476 12 1 -0.000014917 0.000009677 -0.000005755 13 1 -0.000030559 -0.000004773 -0.000031081 14 1 0.000039556 0.000026290 0.000045634 15 16 -0.001315382 0.000072287 -0.000962412 16 8 -0.001114528 0.000163778 -0.000587473 17 8 0.000044623 -0.000648787 -0.000175324 18 1 0.000057609 0.000020401 0.000050447 19 1 0.000021722 0.000022407 0.000046177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315382 RMS 0.000341088 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 = 0.006703407 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65473 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.097883 0.244293 -0.607726 2 6 0 2.304534 1.189921 -0.068487 3 6 0 1.061289 0.855875 0.645578 4 6 0 0.709403 -0.583068 0.765029 5 6 0 1.623655 -1.551574 0.136292 6 6 0 2.746966 -1.166259 -0.500022 7 1 0 0.519459 2.887880 1.031384 8 1 0 4.016036 0.493412 -1.136353 9 1 0 2.549552 2.250124 -0.143346 10 6 0 0.285684 1.837699 1.137515 11 6 0 -0.395119 -1.012737 1.402076 12 1 0 1.351642 -2.603166 0.224792 13 1 0 3.427804 -1.886000 -0.953036 14 1 0 -1.073649 -0.366363 1.939885 15 16 0 -2.124541 -0.139374 -0.742309 16 8 0 -1.694906 1.205738 -0.772222 17 8 0 -3.234182 -0.812230 -0.186352 18 1 0 -0.646302 1.668866 1.658182 19 1 0 -0.663957 -2.055652 1.488715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876425 2.526397 1.486153 0.000000 5 C 2.439683 2.832194 2.524171 1.472810 0.000000 6 C 1.457533 2.435888 2.871050 2.468223 1.347290 7 H 4.040235 2.698013 2.138099 3.486331 4.661457 8 H 1.088352 2.134175 3.469465 3.963318 3.394861 9 H 2.130651 1.090719 2.186608 3.498324 3.922804 10 C 3.673320 2.439224 1.344450 2.485639 3.778860 11 C 4.221433 3.781849 2.486991 1.345516 2.442950 12 H 3.442451 3.921929 3.496617 2.187492 1.089802 13 H 2.183171 3.391969 3.959019 3.469738 2.133876 14 H 4.925942 4.227020 2.779758 2.146281 3.454435 15 S 5.238228 4.673090 3.614729 3.240398 4.100637 16 O 4.891039 4.060913 3.119162 3.368037 4.409196 17 O 6.433417 5.890660 4.682494 4.063189 4.924358 18 H 4.602464 3.452276 2.145272 2.776125 4.223753 19 H 4.882239 4.665893 3.487742 2.139706 2.704868 6 7 8 9 10 6 C 0.000000 7 H 4.872682 0.000000 8 H 2.184025 4.760106 0.000000 9 H 3.440620 2.430637 2.494529 0.000000 10 C 4.214641 1.081108 4.570899 2.633590 0.000000 11 C 3.676172 4.023515 5.307579 4.658935 2.942528 12 H 2.130020 5.612014 4.305869 5.012478 4.657318 13 H 1.089399 5.931805 2.457891 4.305165 5.301816 14 H 4.603268 3.735433 6.008939 4.930866 2.710990 15 S 4.984453 4.393289 6.185659 5.283522 3.640294 16 O 5.042884 3.314515 5.766703 4.416067 2.822978 17 O 5.999821 5.409576 7.427844 6.544573 4.600457 18 H 4.920371 1.799408 5.561342 3.714411 1.080832 19 H 4.047282 5.103737 5.940627 5.615155 4.022852 11 12 13 14 15 11 C 0.000000 12 H 2.639439 0.000000 13 H 4.574263 2.492399 0.000000 14 H 1.080482 3.718450 5.562496 0.000000 15 S 2.889991 4.369142 5.824401 2.889647 0.000000 16 O 3.367291 4.978276 5.986125 3.195776 1.412377 17 O 3.259384 4.940270 6.791380 3.063916 1.411781 18 H 2.705490 4.929163 6.004488 2.098604 3.349221 19 H 1.080487 2.441293 4.767959 1.795856 3.283732 16 17 18 19 16 O 0.000000 17 O 2.604767 0.000000 18 H 2.687177 4.031782 0.000000 19 H 4.100165 3.310287 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): 1.7426915 0.6173710 0.5509077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9715643475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114115910991E-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 0.000139332 -0.000111931 -0.000030617 2 6 0.000392562 -0.000060923 0.000183078 3 6 0.000406834 0.000077876 0.000288596 4 6 0.000239644 0.000109739 0.000235906 5 6 -0.000017122 0.000041080 -0.000002435 6 6 -0.000069557 -0.000070518 -0.000161240 7 1 0.000065725 0.000004579 0.000051097 8 1 0.000007875 -0.000017218 -0.000009092 9 1 0.000047529 -0.000012789 0.000024736 10 6 0.000615481 0.000140422 0.000472261 11 6 0.000321284 0.000213870 0.000439851 12 1 -0.000014421 0.000009594 -0.000005484 13 1 -0.000028310 -0.000004293 -0.000027520 14 1 0.000037280 0.000024364 0.000042625 15 16 -0.001222434 0.000063514 -0.000892570 16 8 -0.001056119 0.000155621 -0.000532322 17 8 0.000060345 -0.000603372 -0.000165700 18 1 0.000054844 0.000019082 0.000047545 19 1 0.000019227 0.000021302 0.000041285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222434 RMS 0.000317432 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 = 0.007083641 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92403 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.100948 0.241894 -0.608452 2 6 0 2.312366 1.188908 -0.064738 3 6 0 1.069495 0.857487 0.651399 4 6 0 0.714063 -0.580801 0.769868 5 6 0 1.623328 -1.550871 0.136185 6 6 0 2.745587 -1.167794 -0.503242 7 1 0 0.535332 2.890239 1.043676 8 1 0 4.018589 0.489147 -1.138868 9 1 0 2.560995 2.248410 -0.137403 10 6 0 0.298191 1.840598 1.147204 11 6 0 -0.388628 -1.008399 1.411098 12 1 0 1.348190 -2.601773 0.223324 13 1 0 3.422397 -1.888631 -0.960480 14 1 0 -1.065258 -0.360195 1.949026 15 16 0 -2.133487 -0.138668 -0.749271 16 8 0 -1.711041 1.208215 -0.780246 17 8 0 -3.233903 -0.821949 -0.188509 18 1 0 -0.633453 1.673303 1.668966 19 1 0 -0.659602 -2.050684 1.498346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526462 1.486284 0.000000 5 C 2.439642 2.832231 2.524355 1.472872 0.000000 6 C 1.457591 2.435982 2.871279 2.468291 1.347249 7 H 4.040500 2.698325 2.138058 3.486407 4.661623 8 H 1.088366 2.134155 3.469566 3.963327 3.394807 9 H 2.130621 1.090707 2.186652 3.498391 3.922832 10 C 3.673368 2.439345 1.344336 2.485660 3.778916 11 C 4.221251 3.781748 2.486925 1.345341 2.442876 12 H 3.442449 3.921973 3.496770 2.187499 1.089811 13 H 2.183206 3.392015 3.959225 3.469812 2.133871 14 H 4.925493 4.226500 2.779164 2.145941 3.454359 15 S 5.250140 4.690059 3.635010 3.257577 4.109989 16 O 4.911062 4.086579 3.147062 3.388888 4.423846 17 O 6.437271 5.900845 4.695230 4.069776 4.922342 18 H 4.602317 3.452277 2.145001 2.775818 4.223479 19 H 4.882238 4.665917 3.487772 2.139671 2.705007 6 7 8 9 10 6 C 0.000000 7 H 4.872967 0.000000 8 H 2.184035 4.760443 0.000000 9 H 3.440692 2.431090 2.494498 0.000000 10 C 4.214753 1.081065 4.570986 2.633783 0.000000 11 C 3.676059 4.023441 5.307404 4.658856 2.942472 12 H 2.130003 5.612121 4.305855 5.012514 4.657328 13 H 1.089378 5.932063 2.457864 4.305180 5.301900 14 H 4.603083 3.734550 6.008492 4.930285 2.710239 15 S 4.992494 4.417186 6.196287 5.301951 3.664310 16 O 5.058031 3.346952 5.785700 4.443596 2.855168 17 O 5.997747 5.431920 7.431070 6.558244 4.620495 18 H 4.920186 1.799439 5.561264 3.714595 1.080825 19 H 4.047365 5.103656 5.940632 5.615170 4.022777 11 12 13 14 15 11 C 0.000000 12 H 2.639353 0.000000 13 H 4.574178 2.492448 0.000000 14 H 1.080446 3.718528 5.562408 0.000000 15 S 2.910011 4.374346 5.828793 2.910497 0.000000 16 O 3.385874 4.988191 5.997927 3.213389 1.411918 17 O 3.269419 4.932845 6.785285 3.079821 1.411469 18 H 2.705173 4.928799 6.004272 2.097618 3.373605 19 H 1.080461 2.441436 4.768103 1.795946 3.298474 16 17 18 19 16 O 0.000000 17 O 2.605922 0.000000 18 H 2.715905 4.054484 0.000000 19 H 4.113141 3.313955 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): 1.7332892 0.6140531 0.5487889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6242429041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115637559815E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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 0.000131114 -0.000106334 -0.000025087 2 6 0.000364861 -0.000058967 0.000165639 3 6 0.000379128 0.000072750 0.000266704 4 6 0.000221606 0.000102767 0.000216922 5 6 -0.000018562 0.000039281 -0.000001572 6 6 -0.000063682 -0.000066088 -0.000143342 7 1 0.000061242 0.000004053 0.000046486 8 1 0.000007492 -0.000016329 -0.000007932 9 1 0.000044042 -0.000012322 0.000022150 10 6 0.000576280 0.000129175 0.000436383 11 6 0.000295351 0.000201122 0.000401639 12 1 -0.000013794 0.000009442 -0.000005070 13 1 -0.000026254 -0.000003842 -0.000024388 14 1 0.000035222 0.000022494 0.000039888 15 16 -0.001138366 0.000057552 -0.000830890 16 8 -0.000999898 0.000147666 -0.000482162 17 8 0.000074930 -0.000560371 -0.000157161 18 1 0.000052107 0.000017761 0.000044606 19 1 0.000017180 0.000020188 0.000037186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138366 RMS 0.000295820 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 = 0.007537713 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.19333 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.104040 0.239449 -0.609122 2 6 0 2.320174 1.187855 -0.061090 3 6 0 1.077717 0.859076 0.657166 4 6 0 0.718700 -0.578520 0.774658 5 6 0 1.622957 -1.550157 0.136099 6 6 0 2.744232 -1.169343 -0.506320 7 1 0 0.551190 2.892562 1.055703 8 1 0 4.021191 0.484815 -1.141286 9 1 0 2.572380 2.246639 -0.131684 10 6 0 0.310733 1.843481 1.156817 11 6 0 -0.382214 -1.004033 1.419980 12 1 0 1.344659 -2.600348 0.221877 13 1 0 3.417047 -1.891283 -0.967650 14 1 0 -1.056791 -0.354048 1.958276 15 16 0 -2.142408 -0.137954 -0.756263 16 8 0 -1.727413 1.210780 -0.788050 17 8 0 -3.233389 -0.831702 -0.190671 18 1 0 -0.620426 1.677762 1.679932 19 1 0 -0.655407 -2.045675 1.507699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876415 2.526514 1.486399 0.000000 5 C 2.439601 2.832262 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468351 1.347213 7 H 4.040754 2.698621 2.138019 3.486468 4.661771 8 H 1.088379 2.134138 3.469659 3.963327 3.394753 9 H 2.130592 1.090695 2.186694 3.498444 3.922853 10 C 3.673421 2.439466 1.344235 2.485674 3.778965 11 C 4.221075 3.781646 2.486858 1.345182 2.442808 12 H 3.442445 3.922012 3.496906 2.187504 1.089820 13 H 2.183239 3.392060 3.959415 3.469878 2.133867 14 H 4.925067 4.226014 2.778612 2.145626 3.454281 15 S 5.262063 4.706981 3.655278 3.274716 4.119297 16 O 4.931373 4.112414 3.175075 3.409857 4.438671 17 O 6.440921 5.910791 4.707780 4.076146 4.920066 18 H 4.602191 3.452288 2.144758 2.775534 4.223227 19 H 4.882229 4.665930 3.487794 2.139641 2.705137 6 7 8 9 10 6 C 0.000000 7 H 4.873235 0.000000 8 H 2.184042 4.760768 0.000000 9 H 3.440759 2.431525 2.494469 0.000000 10 C 4.214861 1.081024 4.571077 2.633973 0.000000 11 C 3.675953 4.023356 5.307233 4.658772 2.942409 12 H 2.129989 5.612211 4.305841 5.012543 4.657331 13 H 1.089358 5.932307 2.457840 4.305194 5.301981 14 H 4.602904 3.733727 6.008067 4.929745 2.709538 15 S 5.000549 4.441026 6.206934 5.320302 3.688342 16 O 5.073457 3.379326 5.805019 4.471245 2.887362 17 O 5.995464 5.454046 7.434098 6.571652 4.640381 18 H 4.920023 1.799468 5.561205 3.714779 1.080819 19 H 4.047441 5.103564 5.940628 5.615171 4.022696 11 12 13 14 15 11 C 0.000000 12 H 2.639273 0.000000 13 H 4.574098 2.492497 0.000000 14 H 1.080416 3.718589 5.562316 0.000000 15 S 2.929917 4.379472 5.833215 2.931550 0.000000 16 O 3.404461 4.998227 6.010035 3.231211 1.411494 17 O 3.279191 4.925122 6.778990 3.095756 1.411176 18 H 2.704874 4.928458 6.004078 2.096697 3.398279 19 H 1.080439 2.441570 4.768235 1.796033 3.313020 16 17 18 19 16 O 0.000000 17 O 2.607021 0.000000 18 H 2.744891 4.077271 0.000000 19 H 4.126035 3.317256 3.727582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240429 0.6107672 0.5466697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2807616930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117055082411E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122494 -0.000100745 -0.000021162 2 6 0.000338592 -0.000057056 0.000149664 3 6 0.000353106 0.000067579 0.000246746 4 6 0.000205532 0.000095651 0.000200704 5 6 -0.000018953 0.000037267 0.000000127 6 6 -0.000058522 -0.000061970 -0.000127629 7 1 0.000056978 0.000003549 0.000042276 8 1 0.000006983 -0.000015441 -0.000007035 9 1 0.000040746 -0.000011841 0.000019802 10 6 0.000538736 0.000118316 0.000402912 11 6 0.000272975 0.000188297 0.000369069 12 1 -0.000013063 0.000009222 -0.000004546 13 1 -0.000024397 -0.000003409 -0.000021643 14 1 0.000033368 0.000020679 0.000037415 15 16 -0.001062272 0.000053898 -0.000776302 16 8 -0.000945707 0.000140056 -0.000436037 17 8 0.000088508 -0.000519569 -0.000149764 18 1 0.000049365 0.000016451 0.000041625 19 1 0.000015531 0.000019065 0.000033777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062272 RMS 0.000276003 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 = 0.008070210 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.46263 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.107138 0.236963 -0.609757 2 6 0 2.327939 1.186763 -0.057548 3 6 0 1.085944 0.860634 0.662880 4 6 0 0.723327 -0.576240 0.779426 5 6 0 1.622560 -1.549440 0.136058 6 6 0 2.742898 -1.170905 -0.509268 7 1 0 0.566993 2.894839 1.067452 8 1 0 4.023806 0.480430 -1.143647 9 1 0 2.583682 2.244815 -0.126188 10 6 0 0.323282 1.846336 1.166336 11 6 0 -0.375845 -0.999662 1.428776 12 1 0 1.341084 -2.598901 0.220490 13 1 0 3.411748 -1.893949 -0.974571 14 1 0 -1.048234 -0.347943 1.967663 15 16 0 -2.151315 -0.137213 -0.763307 16 8 0 -1.743998 1.213436 -0.795619 17 8 0 -3.232625 -0.841477 -0.192846 18 1 0 -0.607273 1.682217 1.691018 19 1 0 -0.651317 -2.040652 1.516857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876401 2.526556 1.486500 0.000000 5 C 2.439559 2.832288 2.524670 1.472976 0.000000 6 C 1.457691 2.436153 2.871686 2.468405 1.347179 7 H 4.040998 2.698903 2.137984 3.486515 4.661902 8 H 1.088391 2.134123 3.469745 3.963322 3.394702 9 H 2.130566 1.090683 2.186733 3.498486 3.922869 10 C 3.673478 2.439585 1.344146 2.485682 3.779007 11 C 4.220904 3.781543 2.486791 1.345036 2.442744 12 H 3.442439 3.922046 3.497026 2.187508 1.089828 13 H 2.183269 3.392103 3.959588 3.469937 2.133864 14 H 4.924664 4.225558 2.778098 2.145333 3.454202 15 S 5.273985 4.723847 3.675535 3.291860 4.128605 16 O 4.951925 4.138373 3.203164 3.430947 4.453674 17 O 6.444334 5.920468 4.720115 4.082306 4.917541 18 H 4.602083 3.452307 2.144540 2.775271 4.222993 19 H 4.882213 4.665933 3.487810 2.139616 2.705257 6 7 8 9 10 6 C 0.000000 7 H 4.873487 0.000000 8 H 2.184049 4.761080 0.000000 9 H 3.440820 2.431941 2.494441 0.000000 10 C 4.214965 1.080986 4.571170 2.634162 0.000000 11 C 3.675853 4.023262 5.307067 4.658685 2.942340 12 H 2.129977 5.612285 4.305827 5.012566 4.657326 13 H 1.089339 5.932535 2.457819 4.305208 5.302060 14 H 4.602731 3.732958 6.007665 4.929241 2.708882 15 S 5.008630 4.464775 6.217577 5.338556 3.712361 16 O 5.089137 3.411573 5.824602 4.498966 2.919499 17 O 5.992956 5.475902 7.436884 6.584760 4.660064 18 H 4.919879 1.799496 5.561161 3.714962 1.080814 19 H 4.047510 5.103462 5.940615 5.615162 4.022610 11 12 13 14 15 11 C 0.000000 12 H 2.639198 0.000000 13 H 4.574023 2.492544 0.000000 14 H 1.080390 3.718637 5.562221 0.000000 15 S 2.949804 4.384588 5.837673 2.952862 0.000000 16 O 3.423094 5.008405 6.022423 3.249264 1.411100 17 O 3.288749 4.917133 6.772480 3.111742 1.410902 18 H 2.704590 4.928136 6.003904 2.095836 3.423172 19 H 1.080418 2.441695 4.768358 1.796116 3.327495 16 17 18 19 16 O 0.000000 17 O 2.608067 0.000000 18 H 2.774033 4.100055 0.000000 19 H 4.138911 3.320279 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): 1.7149315 0.6075139 0.5445529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9410865966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118376381681E-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 0.000113650 -0.000095206 -0.000018479 2 6 0.000313740 -0.000055217 0.000135048 3 6 0.000328643 0.000062368 0.000228419 4 6 0.000191221 0.000088410 0.000186899 5 6 -0.000018483 0.000035064 0.000002439 6 6 -0.000054000 -0.000058148 -0.000113847 7 1 0.000052890 0.000003083 0.000038377 8 1 0.000006385 -0.000014557 -0.000006348 9 1 0.000037640 -0.000011360 0.000017680 10 6 0.000502586 0.000107922 0.000371315 11 6 0.000253817 0.000175460 0.000341457 12 1 -0.000012255 0.000008937 -0.000003938 13 1 -0.000022725 -0.000002990 -0.000019238 14 1 0.000031718 0.000018920 0.000035220 15 16 -0.000993318 0.000052145 -0.000727853 16 8 -0.000893497 0.000132888 -0.000393217 17 8 0.000101152 -0.000480813 -0.000143524 18 1 0.000046608 0.000015170 0.000038622 19 1 0.000014228 0.000017925 0.000030968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993318 RMS 0.000257775 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 = 0.008694003 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.73193 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.110221 0.234443 -0.610378 2 6 0 2.335647 1.185632 -0.054111 3 6 0 1.094163 0.862152 0.668544 4 6 0 0.727958 -0.573976 0.784199 5 6 0 1.622154 -1.548729 0.136080 6 6 0 2.741580 -1.172480 -0.512096 7 1 0 0.582700 2.897060 1.078896 8 1 0 4.026405 0.476002 -1.145987 9 1 0 2.594879 2.242939 -0.120914 10 6 0 0.335804 1.849150 1.175734 11 6 0 -0.369484 -0.995311 1.437545 12 1 0 1.337500 -2.597446 0.219200 13 1 0 3.406493 -1.896625 -0.981269 14 1 0 -1.039563 -0.341904 1.977222 15 16 0 -2.160219 -0.136426 -0.770428 16 8 0 -1.760774 1.216185 -0.802932 17 8 0 -3.231598 -0.851265 -0.195042 18 1 0 -0.594047 1.686648 1.702156 19 1 0 -0.647276 -2.035642 1.525907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468633 1.472465 0.000000 4 C 2.876381 2.526588 1.486588 0.000000 5 C 2.439518 2.832309 2.524804 1.473020 0.000000 6 C 1.457734 2.436231 2.871866 2.468453 1.347149 7 H 4.041230 2.699170 2.137952 3.486551 4.662017 8 H 1.088403 2.134110 3.469823 3.963310 3.394651 9 H 2.130542 1.090671 2.186770 3.498519 3.922880 10 C 3.673536 2.439703 1.344067 2.485683 3.779041 11 C 4.220738 3.781439 2.486724 1.344902 2.442684 12 H 3.442431 3.922075 3.497132 2.187509 1.089836 13 H 2.183297 3.392144 3.959747 3.469990 2.133862 14 H 4.924282 4.225130 2.777621 2.145061 3.454123 15 S 5.285897 4.740650 3.695782 3.309060 4.137958 16 O 4.972674 4.164412 3.231292 3.452165 4.468858 17 O 6.447476 5.929843 4.732208 4.088262 4.914775 18 H 4.601990 3.452332 2.144342 2.775024 4.222772 19 H 4.882190 4.665929 3.487820 2.139595 2.705368 6 7 8 9 10 6 C 0.000000 7 H 4.873723 0.000000 8 H 2.184053 4.761379 0.000000 9 H 3.440877 2.432341 2.494415 0.000000 10 C 4.215065 1.080949 4.571264 2.634347 0.000000 11 C 3.675759 4.023162 5.306905 4.658595 2.942267 12 H 2.129967 5.612343 4.305813 5.012585 4.657313 13 H 1.089321 5.932749 2.457801 4.305220 5.302134 14 H 4.602564 3.732240 6.007281 4.928768 2.708271 15 S 5.016749 4.488389 6.228196 5.356697 3.736333 16 O 5.105046 3.443615 5.844398 4.526708 2.951508 17 O 5.990205 5.497429 7.439391 6.597532 4.679490 18 H 4.919749 1.799523 5.561129 3.715144 1.080809 19 H 4.047573 5.103352 5.940595 5.615144 4.022520 11 12 13 14 15 11 C 0.000000 12 H 2.639127 0.000000 13 H 4.573951 2.492591 0.000000 14 H 1.080369 3.718674 5.562125 0.000000 15 S 2.969774 4.389763 5.842178 2.974504 0.000000 16 O 3.441822 5.018748 6.035068 3.267575 1.410734 17 O 3.298149 4.908911 6.765737 3.127811 1.410644 18 H 2.704321 4.927828 6.003744 2.095035 3.448212 19 H 1.080400 2.441811 4.768470 1.796196 3.342031 16 17 18 19 16 O 0.000000 17 O 2.609062 0.000000 18 H 2.803222 4.122747 0.000000 19 H 4.151836 3.323122 3.726840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059346 0.6042931 0.5424405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6051606176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119608517286E-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 0.000104766 -0.000089754 -0.000016741 2 6 0.000290295 -0.000053470 0.000121705 3 6 0.000305642 0.000057114 0.000211465 4 6 0.000178473 0.000081084 0.000175165 5 6 -0.000017328 0.000032697 0.000005184 6 6 -0.000050028 -0.000054617 -0.000101762 7 1 0.000048964 0.000002667 0.000034736 8 1 0.000005732 -0.000013685 -0.000005818 9 1 0.000034717 -0.000010885 0.000015768 10 6 0.000467657 0.000098059 0.000341210 11 6 0.000237589 0.000162677 0.000318217 12 1 -0.000011400 0.000008595 -0.000003278 13 1 -0.000021222 -0.000002583 -0.000017124 14 1 0.000030258 0.000017218 0.000033283 15 16 -0.000930850 0.000051961 -0.000684670 16 8 -0.000843281 0.000126223 -0.000353193 17 8 0.000112954 -0.000444007 -0.000138446 18 1 0.000043828 0.000013936 0.000035615 19 1 0.000013236 0.000016770 0.000028684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930850 RMS 0.000240982 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 = 0.009416920 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.00123 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.113274 0.231891 -0.611001 2 6 0 2.343284 1.184459 -0.050782 3 6 0 1.102363 0.863619 0.674155 4 6 0 0.732606 -0.571743 0.789006 5 6 0 1.621756 -1.548033 0.136186 6 6 0 2.740275 -1.174069 -0.514815 7 1 0 0.598259 2.899217 1.089997 8 1 0 4.028959 0.471544 -1.148338 9 1 0 2.605952 2.241013 -0.115858 10 6 0 0.348261 1.851909 1.184976 11 6 0 -0.363090 -0.991004 1.446350 12 1 0 1.333939 -2.595994 0.218040 13 1 0 3.401277 -1.899306 -0.987770 14 1 0 -1.030749 -0.335956 1.986999 15 16 0 -2.169131 -0.135572 -0.777649 16 8 0 -1.777718 1.219035 -0.809966 17 8 0 -3.230296 -0.861054 -0.197274 18 1 0 -0.580806 1.691035 1.713270 19 1 0 -0.643220 -2.030671 1.534941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468698 1.472534 0.000000 4 C 2.876357 2.526613 1.486665 0.000000 5 C 2.439476 2.832326 2.524924 1.473060 0.000000 6 C 1.457774 2.436305 2.872033 2.468497 1.347121 7 H 4.041451 2.699423 2.137921 3.486576 4.662117 8 H 1.088414 2.134098 3.469894 3.963294 3.394602 9 H 2.130520 1.090659 2.186805 3.498543 3.922887 10 C 3.673594 2.439817 1.343997 2.485679 3.779068 11 C 4.220577 3.781336 2.486657 1.344779 2.442627 12 H 3.442423 3.922100 3.497226 2.187509 1.089845 13 H 2.183324 3.392183 3.959893 3.470038 2.133861 14 H 4.923919 4.224726 2.777176 2.144808 3.454045 15 S 5.297792 4.757384 3.716018 3.326369 4.147405 16 O 4.993580 4.190491 3.259417 3.473517 4.484227 17 O 6.450316 5.938887 4.744029 4.094024 4.911776 18 H 4.601909 3.452362 2.144163 2.774793 4.222563 19 H 4.882161 4.665917 3.487825 2.139576 2.705471 6 7 8 9 10 6 C 0.000000 7 H 4.873942 0.000000 8 H 2.184057 4.761664 0.000000 9 H 3.440930 2.432725 2.494390 0.000000 10 C 4.215159 1.080914 4.571357 2.634530 0.000000 11 C 3.675670 4.023059 5.306745 4.658502 2.942191 12 H 2.129959 5.612386 4.305800 5.012599 4.657292 13 H 1.089302 5.932946 2.457784 4.305231 5.302202 14 H 4.602404 3.731571 6.006916 4.928324 2.707704 15 S 5.024920 4.511817 6.238776 5.374714 3.760218 16 O 5.121164 3.475361 5.864362 4.554426 2.983305 17 O 5.987196 5.518563 7.441581 6.609935 4.698600 18 H 4.919630 1.799547 5.561105 3.715322 1.080805 19 H 4.047629 5.103238 5.940566 5.615117 4.022429 11 12 13 14 15 11 C 0.000000 12 H 2.639061 0.000000 13 H 4.573883 2.492636 0.000000 14 H 1.080352 3.718701 5.562029 0.000000 15 S 2.989936 4.395062 5.846739 2.996556 0.000000 16 O 3.460694 5.029280 6.047946 3.286179 1.410393 17 O 3.307454 4.900484 6.758743 3.144007 1.410400 18 H 2.704067 4.927533 6.003595 2.094294 3.473319 19 H 1.080383 2.441920 4.768572 1.796273 3.356765 16 17 18 19 16 O 0.000000 17 O 2.610008 0.000000 18 H 2.832331 4.145254 0.000000 19 H 4.164884 3.325888 3.726498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970326 0.6011049 0.5403348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2729165436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120757944241E-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 0.000096023 -0.000084448 -0.000015655 2 6 0.000268235 -0.000051825 0.000109527 3 6 0.000284009 0.000051839 0.000195646 4 6 0.000167109 0.000073702 0.000165211 5 6 -0.000015660 0.000030207 0.000008172 6 6 -0.000046510 -0.000051373 -0.000091133 7 1 0.000045179 0.000002315 0.000031301 8 1 0.000005051 -0.000012831 -0.000005404 9 1 0.000031976 -0.000010421 0.000014049 10 6 0.000433876 0.000088787 0.000312391 11 6 0.000224021 0.000150032 0.000298808 12 1 -0.000010521 0.000008206 -0.000002602 13 1 -0.000019873 -0.000002190 -0.000015266 14 1 0.000028992 0.000015576 0.000031600 15 16 -0.000874309 0.000053030 -0.000645995 16 8 -0.000795151 0.000120104 -0.000315632 17 8 0.000123999 -0.000409067 -0.000134513 18 1 0.000041037 0.000012757 0.000032638 19 1 0.000012517 0.000015599 0.000026857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874309 RMS 0.000225509 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 = 0.010251791 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27053 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.116281 0.229311 -0.611640 2 6 0 2.350835 1.183244 -0.047562 3 6 0 1.110528 0.865026 0.679709 4 6 0 0.737287 -0.569558 0.793873 5 6 0 1.621383 -1.547363 0.136391 6 6 0 2.738981 -1.175672 -0.517434 7 1 0 0.613614 2.901303 1.100706 8 1 0 4.031448 0.467066 -1.150721 9 1 0 2.616882 2.239038 -0.111017 10 6 0 0.360611 1.854602 1.194024 11 6 0 -0.356619 -0.986769 1.455256 12 1 0 1.330433 -2.594560 0.217038 13 1 0 3.396094 -1.901989 -0.994097 14 1 0 -1.021758 -0.330125 1.997046 15 16 0 -2.178063 -0.134630 -0.784992 16 8 0 -1.794810 1.221992 -0.816691 17 8 0 -3.228702 -0.870836 -0.199554 18 1 0 -0.567612 1.695358 1.724282 19 1 0 -0.639081 -2.025771 1.544053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472598 0.000000 4 C 2.876329 2.526631 1.486733 0.000000 5 C 2.439434 2.832340 2.525032 1.473095 0.000000 6 C 1.457810 2.436375 2.872187 2.468537 1.347095 7 H 4.041659 2.699664 2.137893 3.486592 4.662202 8 H 1.088424 2.134088 3.469959 3.963273 3.394553 9 H 2.130499 1.090647 2.186838 3.498560 3.922890 10 C 3.673651 2.439928 1.343934 2.485671 3.779087 11 C 4.220419 3.781233 2.486591 1.344664 2.442573 12 H 3.442414 3.922121 3.497307 2.187508 1.089852 13 H 2.183348 3.392219 3.960026 3.470081 2.133860 14 H 4.923573 4.224345 2.776762 2.144573 3.453968 15 S 5.309669 4.774046 3.736241 3.343836 4.156989 16 O 5.014607 4.216567 3.287496 3.495009 4.499786 17 O 6.452825 5.947570 4.755549 4.099602 4.908551 18 H 4.601835 3.452394 2.144000 2.774575 4.222361 19 H 4.882126 4.665899 3.487826 2.139559 2.705565 6 7 8 9 10 6 C 0.000000 7 H 4.874145 0.000000 8 H 2.184059 4.761935 0.000000 9 H 3.440978 2.433095 2.494367 0.000000 10 C 4.215245 1.080880 4.571448 2.634708 0.000000 11 C 3.675585 4.022954 5.306588 4.658407 2.942116 12 H 2.129953 5.612416 4.305787 5.012609 4.657263 13 H 1.089284 5.933128 2.457768 4.305242 5.302264 14 H 4.602251 3.730951 6.006566 4.927904 2.707179 15 S 5.033158 4.534998 6.249306 5.392591 3.783968 16 O 5.137471 3.506709 5.884452 4.582073 3.014799 17 O 5.983913 5.539234 7.443419 6.621935 4.717334 18 H 4.919518 1.799568 5.561087 3.715496 1.080800 19 H 4.047678 5.103123 5.940529 5.615083 4.022338 11 12 13 14 15 11 C 0.000000 12 H 2.638999 0.000000 13 H 4.573817 2.492681 0.000000 14 H 1.080337 3.718722 5.561933 0.000000 15 S 3.010400 4.400553 5.851368 3.019106 0.000000 16 O 3.479765 5.040021 6.061041 3.305117 1.410075 17 O 3.316730 4.891879 6.751481 3.160384 1.410170 18 H 2.703830 4.927246 6.003452 2.093617 3.498408 19 H 1.080368 2.442022 4.768664 1.796346 3.371844 16 17 18 19 16 O 0.000000 17 O 2.610907 0.000000 18 H 2.861229 4.167481 0.000000 19 H 4.178132 3.328690 3.726176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882076 0.5979495 0.5382373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9442886117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121830711557E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087570 -0.000079342 -0.000015018 2 6 0.000247540 -0.000050278 0.000098436 3 6 0.000263697 0.000046579 0.000180820 4 6 0.000156945 0.000066302 0.000156786 5 6 -0.000013625 0.000027620 0.000011253 6 6 -0.000043366 -0.000048412 -0.000081765 7 1 0.000041539 0.000002030 0.000028053 8 1 0.000004374 -0.000012004 -0.000005065 9 1 0.000029411 -0.000009966 0.000012502 10 6 0.000401225 0.000080145 0.000284722 11 6 0.000212879 0.000137615 0.000282736 12 1 -0.000009639 0.000007778 -0.000001930 13 1 -0.000018660 -0.000001813 -0.000013625 14 1 0.000027915 0.000013993 0.000030152 15 16 -0.000823215 0.000055092 -0.000611152 16 8 -0.000749239 0.000114549 -0.000280358 17 8 0.000134361 -0.000375949 -0.000131695 18 1 0.000038247 0.000011645 0.000029723 19 1 0.000012040 0.000014417 0.000025424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823215 RMS 0.000211273 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 = 0.011207872 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53983 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.119229 0.226707 -0.612305 2 6 0 2.358287 1.181984 -0.044451 3 6 0 1.118644 0.866363 0.685199 4 6 0 0.742016 -0.567439 0.798825 5 6 0 1.621050 -1.546729 0.136711 6 6 0 2.737697 -1.177292 -0.519960 7 1 0 0.628705 2.903312 1.110968 8 1 0 4.033853 0.462576 -1.153152 9 1 0 2.627649 2.237016 -0.106388 10 6 0 0.372809 1.857219 1.202831 11 6 0 -0.350025 -0.982633 1.464329 12 1 0 1.327007 -2.593158 0.216218 13 1 0 3.390940 -1.904668 -1.000271 14 1 0 -1.012549 -0.324442 2.007421 15 16 0 -2.187027 -0.133576 -0.792477 16 8 0 -1.812029 1.225068 -0.823076 17 8 0 -3.226804 -0.880602 -0.201900 18 1 0 -0.554528 1.699600 1.735109 19 1 0 -0.634790 -2.020974 1.553339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472658 0.000000 4 C 2.876299 2.526643 1.486791 0.000000 5 C 2.439393 2.832351 2.525127 1.473127 0.000000 6 C 1.457843 2.436441 2.872328 2.468574 1.347071 7 H 4.041855 2.699891 2.137868 3.486601 4.662273 8 H 1.088433 2.134078 3.470018 3.963248 3.394506 9 H 2.130480 1.090635 2.186869 3.498570 3.922890 10 C 3.673705 2.440036 1.343877 2.485659 3.779097 11 C 4.220265 3.781129 2.486527 1.344558 2.442521 12 H 3.442404 3.922140 3.497377 2.187506 1.089860 13 H 2.183370 3.392254 3.960146 3.470119 2.133860 14 H 4.923242 4.223983 2.776377 2.144353 3.453894 15 S 5.321524 4.790628 3.756443 3.361512 4.166754 16 O 5.035718 4.242599 3.315480 3.516645 4.515538 17 O 6.454975 5.955862 4.766734 4.105003 4.905107 18 H 4.601767 3.452427 2.143851 2.774369 4.222164 19 H 4.882083 4.665874 3.487823 2.139544 2.705652 6 7 8 9 10 6 C 0.000000 7 H 4.874330 0.000000 8 H 2.184060 4.762191 0.000000 9 H 3.441024 2.433451 2.494346 0.000000 10 C 4.215324 1.080848 4.571534 2.634882 0.000000 11 C 3.675503 4.022852 5.306432 4.658308 2.942045 12 H 2.129948 5.612431 4.305775 5.012616 4.657226 13 H 1.089267 5.933291 2.457754 4.305251 5.302317 14 H 4.602103 3.730380 6.006229 4.927504 2.706700 15 S 5.041479 4.557865 6.259779 5.410317 3.807529 16 O 5.153952 3.537543 5.904633 4.609601 3.045889 17 O 5.980339 5.559368 7.444874 6.633497 4.735626 18 H 4.919409 1.799587 5.561072 3.715667 1.080795 19 H 4.047720 5.103009 5.940483 5.615040 4.022249 11 12 13 14 15 11 C 0.000000 12 H 2.638941 0.000000 13 H 4.573753 2.492725 0.000000 14 H 1.080325 3.718737 5.561837 0.000000 15 S 3.031277 4.406296 5.856079 3.042245 0.000000 16 O 3.499088 5.050993 6.074334 3.324434 1.409777 17 O 3.326046 4.883121 6.743934 3.177002 1.409952 18 H 2.703612 4.926964 6.003313 2.093009 3.523390 19 H 1.080354 2.442117 4.768747 1.796416 3.387412 16 17 18 19 16 O 0.000000 17 O 2.611761 0.000000 18 H 2.889776 4.189333 0.000000 19 H 4.191662 3.331644 3.725876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794437 0.5948272 0.5361500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6192267239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000484 0.000110 0.000392 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122832610876E-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=1.91D-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 0.000079534 -0.000074479 -0.000014648 2 6 0.000228198 -0.000048830 0.000088343 3 6 0.000244644 0.000041365 0.000166863 4 6 0.000147822 0.000058942 0.000149680 5 6 -0.000011340 0.000024970 0.000014296 6 6 -0.000040532 -0.000045742 -0.000073473 7 1 0.000038044 0.000001814 0.000024977 8 1 0.000003724 -0.000011211 -0.000004774 9 1 0.000027020 -0.000009524 0.000011119 10 6 0.000369756 0.000072160 0.000258191 11 6 0.000203934 0.000125513 0.000269539 12 1 -0.000008775 0.000007324 -0.000001286 13 1 -0.000017565 -0.000001454 -0.000012174 14 1 0.000027019 0.000012474 0.000028910 15 16 -0.000777127 0.000057912 -0.000579543 16 8 -0.000705714 0.000109544 -0.000247315 17 8 0.000144104 -0.000344617 -0.000129941 18 1 0.000035481 0.000010606 0.000026902 19 1 0.000011773 0.000013232 0.000024334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777127 RMS 0.000198212 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 = 0.012297799 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80913 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.122108 0.224081 -0.613001 2 6 0 2.365624 1.180678 -0.041451 3 6 0 1.126691 0.867621 0.690616 4 6 0 0.746806 -0.565403 0.803883 5 6 0 1.620770 -1.546143 0.137156 6 6 0 2.736423 -1.178928 -0.522401 7 1 0 0.643463 2.905237 1.120718 8 1 0 4.036161 0.458084 -1.155640 9 1 0 2.638233 2.234945 -0.101968 10 6 0 0.384807 1.859748 1.211348 11 6 0 -0.343264 -0.978625 1.473632 12 1 0 1.323689 -2.591801 0.215595 13 1 0 3.385814 -1.907342 -1.006309 14 1 0 -1.003081 -0.318938 2.018181 15 16 0 -2.196031 -0.132390 -0.800119 16 8 0 -1.829355 1.228271 -0.829092 17 8 0 -3.224588 -0.890341 -0.204330 18 1 0 -0.541621 1.703746 1.745671 19 1 0 -0.630275 -2.016312 1.562892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468856 1.472712 0.000000 4 C 2.876266 2.526650 1.486842 0.000000 5 C 2.439353 2.832360 2.525210 1.473157 0.000000 6 C 1.457873 2.436503 2.872457 2.468607 1.347050 7 H 4.042037 2.700107 2.137844 3.486603 4.662328 8 H 1.088442 2.134070 3.470071 3.963220 3.394460 9 H 2.130462 1.090622 2.186898 3.498573 3.922886 10 C 3.673755 2.440138 1.343827 2.485644 3.779099 11 C 4.220112 3.781024 2.486465 1.344458 2.442473 12 H 3.442394 3.922156 3.497436 2.187503 1.089868 13 H 2.183390 3.392287 3.960254 3.470153 2.133860 14 H 4.922923 4.223637 2.776019 2.144148 3.453822 15 S 5.333356 4.807122 3.776612 3.379440 4.176740 16 O 5.056884 4.268546 3.343320 3.538428 4.531486 17 O 6.456740 5.963733 4.777550 4.110237 4.901447 18 H 4.601701 3.452460 2.143715 2.774174 4.221970 19 H 4.882033 4.665841 3.487817 2.139529 2.705732 6 7 8 9 10 6 C 0.000000 7 H 4.874497 0.000000 8 H 2.184060 4.762432 0.000000 9 H 3.441066 2.433795 2.494326 0.000000 10 C 4.215393 1.080816 4.571616 2.635052 0.000000 11 C 3.675424 4.022755 5.306276 4.658205 2.941979 12 H 2.129945 5.612431 4.305762 5.012620 4.657179 13 H 1.089249 5.933435 2.457741 4.305259 5.302359 14 H 4.601959 3.729859 6.005902 4.927121 2.706268 15 S 5.049898 4.580341 6.270189 5.427873 3.830841 16 O 5.170589 3.567745 5.924871 4.636965 3.076471 17 O 5.976462 5.578888 7.445919 6.644589 4.753406 18 H 4.919302 1.799603 5.561058 3.715833 1.080790 19 H 4.047754 5.102898 5.940427 5.614988 4.022166 11 12 13 14 15 11 C 0.000000 12 H 2.638887 0.000000 13 H 4.573691 2.492769 0.000000 14 H 1.080315 3.718748 5.561742 0.000000 15 S 3.052672 4.412347 5.860884 3.066063 0.000000 16 O 3.518720 5.062213 6.087812 3.344181 1.409499 17 O 3.335472 4.874230 6.736087 3.193923 1.409746 18 H 2.703417 4.926687 6.003174 2.092476 3.548171 19 H 1.080341 2.442206 4.768819 1.796484 3.403613 16 17 18 19 16 O 0.000000 17 O 2.612569 0.000000 18 H 2.917831 4.210713 0.000000 19 H 4.205556 3.334868 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707279 0.5917389 0.5340746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2977116866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123769269490E-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 0.000072005 -0.000069913 -0.000014425 2 6 0.000210191 -0.000047470 0.000079191 3 6 0.000226832 0.000036225 0.000153722 4 6 0.000139612 0.000051671 0.000143697 5 6 -0.000008928 0.000022298 0.000017234 6 6 -0.000037951 -0.000043344 -0.000066120 7 1 0.000034704 0.000001664 0.000022069 8 1 0.000003113 -0.000010459 -0.000004520 9 1 0.000024799 -0.000009091 0.000009880 10 6 0.000339544 0.000064847 0.000232834 11 6 0.000196944 0.000113829 0.000258777 12 1 -0.000007940 0.000006853 -0.000000678 13 1 -0.000016579 -0.000001117 -0.000010894 14 1 0.000026298 0.000011021 0.000027851 15 16 -0.000735614 0.000061300 -0.000550637 16 8 -0.000664739 0.000105043 -0.000216516 17 8 0.000153268 -0.000315055 -0.000129183 18 1 0.000032759 0.000009645 0.000024197 19 1 0.000011683 0.000012053 0.000023521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735614 RMS 0.000186275 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 = 0.013523116 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.07842 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124908 0.221435 -0.613734 2 6 0 2.372831 1.179325 -0.038565 3 6 0 1.134651 0.868790 0.695945 4 6 0 0.751670 -0.563466 0.809068 5 6 0 1.620557 -1.545615 0.137737 6 6 0 2.735161 -1.180584 -0.524759 7 1 0 0.657820 2.907075 1.129892 8 1 0 4.038361 0.453599 -1.158186 9 1 0 2.648612 2.232829 -0.097755 10 6 0 0.396553 1.862181 1.219523 11 6 0 -0.336290 -0.974774 1.483226 12 1 0 1.320499 -2.590505 0.215184 13 1 0 3.380716 -1.910006 -1.012228 14 1 0 -0.993313 -0.313643 2.029385 15 16 0 -2.205084 -0.131050 -0.807929 16 8 0 -1.846766 1.231611 -0.834709 17 8 0 -3.222039 -0.900043 -0.206862 18 1 0 -0.528959 1.707780 1.755885 19 1 0 -0.625466 -2.011820 1.572800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468897 1.472762 0.000000 4 C 2.876230 2.526651 1.486886 0.000000 5 C 2.439313 2.832366 2.525283 1.473183 0.000000 6 C 1.457901 2.436562 2.872574 2.468637 1.347030 7 H 4.042204 2.700310 2.137822 3.486601 4.662368 8 H 1.088450 2.134062 3.470118 3.963187 3.394414 9 H 2.130445 1.090610 2.186925 3.498569 3.922880 10 C 3.673799 2.440236 1.343781 2.485628 3.779090 11 C 4.219959 3.780916 2.486405 1.344366 2.442428 12 H 3.442384 3.922169 3.497484 2.187499 1.089875 13 H 2.183409 3.392317 3.960350 3.470184 2.133860 14 H 4.922614 4.223303 2.775687 2.143956 3.453752 15 S 5.345164 4.823517 3.796728 3.397655 4.186981 16 O 5.078074 4.294366 3.370962 3.560361 4.547633 17 O 6.458096 5.971153 4.787962 4.115308 4.897576 18 H 4.601637 3.452492 2.143589 2.773992 4.221777 19 H 4.881974 4.665800 3.487808 2.139514 2.705804 6 7 8 9 10 6 C 0.000000 7 H 4.874645 0.000000 8 H 2.184059 4.762657 0.000000 9 H 3.441106 2.434128 2.494309 0.000000 10 C 4.215451 1.080785 4.571692 2.635217 0.000000 11 C 3.675347 4.022667 5.306117 4.658096 2.941923 12 H 2.129944 5.612416 4.305751 5.012620 4.657122 13 H 1.089231 5.933557 2.457728 4.305266 5.302390 14 H 4.601820 3.729389 6.005581 4.926749 2.705885 15 S 5.058431 4.602344 6.280534 5.445240 3.853836 16 O 5.187370 3.597191 5.945138 4.664114 3.106440 17 O 5.972269 5.597711 7.446528 6.655174 4.770605 18 H 4.919193 1.799616 5.561043 3.715994 1.080785 19 H 4.047780 5.102795 5.940359 5.614925 4.022091 11 12 13 14 15 11 C 0.000000 12 H 2.638839 0.000000 13 H 4.573630 2.492812 0.000000 14 H 1.080306 3.718757 5.561646 0.000000 15 S 3.074679 4.418758 5.865798 3.090643 0.000000 16 O 3.538713 5.073699 6.101462 3.364405 1.409239 17 O 3.345075 4.865228 6.727928 3.211213 1.409549 18 H 2.703250 4.926409 6.003031 2.092027 3.572651 19 H 1.080329 2.442290 4.768882 1.796549 3.420578 16 17 18 19 16 O 0.000000 17 O 2.613335 0.000000 18 H 2.945255 4.231524 0.000000 19 H 4.219895 3.338478 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620504 0.5886859 0.5320131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9797691872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000479 0.000096 0.000391 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646184428E-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 0.000065043 -0.000065665 -0.000014270 2 6 0.000193501 -0.000046196 0.000070925 3 6 0.000210225 0.000031218 0.000141362 4 6 0.000132144 0.000044555 0.000138686 5 6 -0.000006469 0.000019636 0.000019985 6 6 -0.000035596 -0.000041227 -0.000059575 7 1 0.000031528 0.000001572 0.000019328 8 1 0.000002556 -0.000009751 -0.000004285 9 1 0.000022746 -0.000008671 0.000008776 10 6 0.000310697 0.000058189 0.000208714 11 6 0.000191677 0.000102667 0.000250009 12 1 -0.000007145 0.000006372 -0.000000119 13 1 -0.000015687 -0.000000807 -0.000009753 14 1 0.000025740 0.000009638 0.000026939 15 16 -0.000698241 0.000065075 -0.000523966 16 8 -0.000626454 0.000100974 -0.000188009 17 8 0.000161886 -0.000287237 -0.000129320 18 1 0.000030105 0.000008763 0.000021634 19 1 0.000011745 0.000010892 0.000022940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698241 RMS 0.000175411 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 = 0.014890074 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34771 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127624 0.218773 -0.614503 2 6 0 2.379895 1.177921 -0.035794 3 6 0 1.142503 0.869861 0.701174 4 6 0 0.756617 -0.561646 0.814395 5 6 0 1.620423 -1.545157 0.138461 6 6 0 2.733912 -1.182260 -0.527038 7 1 0 0.671704 2.908821 1.138424 8 1 0 4.040448 0.449129 -1.160788 9 1 0 2.658767 2.230667 -0.093747 10 6 0 0.407995 1.864508 1.227306 11 6 0 -0.329064 -0.971107 1.493161 12 1 0 1.317459 -2.589283 0.214994 13 1 0 3.375649 -1.912657 -1.018036 14 1 0 -0.983205 -0.308588 2.041081 15 16 0 -2.214189 -0.129536 -0.815909 16 8 0 -1.864242 1.235099 -0.839903 17 8 0 -3.219147 -0.909695 -0.209515 18 1 0 -0.516607 1.711688 1.765674 19 1 0 -0.620300 -2.007530 1.583141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468932 1.472808 0.000000 4 C 2.876191 2.526647 1.486923 0.000000 5 C 2.439273 2.832369 2.525345 1.473207 0.000000 6 C 1.457928 2.436618 2.872680 2.468663 1.347012 7 H 4.042357 2.700503 2.137801 3.486595 4.662393 8 H 1.088458 2.134054 3.470160 3.963150 3.394370 9 H 2.130430 1.090597 2.186950 3.498558 3.922872 10 C 3.673838 2.440330 1.343740 2.485610 3.779071 11 C 4.219805 3.780805 2.486347 1.344279 2.442385 12 H 3.442373 3.922179 3.497522 2.187495 1.089882 13 H 2.183426 3.392345 3.960434 3.470211 2.133861 14 H 4.922311 4.222980 2.775379 2.143776 3.453685 15 S 5.356944 4.839796 3.816767 3.416182 4.197505 16 O 5.099260 4.320018 3.398356 3.582443 4.563979 17 O 6.459021 5.978093 4.797933 4.120223 4.893499 18 H 4.601571 3.452523 2.143473 2.773821 4.221582 19 H 4.881904 4.665750 3.487796 2.139498 2.705869 6 7 8 9 10 6 C 0.000000 7 H 4.874773 0.000000 8 H 2.184057 4.762867 0.000000 9 H 3.441142 2.434453 2.494293 0.000000 10 C 4.215496 1.080755 4.571762 2.635380 0.000000 11 C 3.675271 4.022588 5.305955 4.657980 2.941879 12 H 2.129944 5.612385 4.305739 5.012618 4.657054 13 H 1.089213 5.933657 2.457716 4.305272 5.302406 14 H 4.601684 3.728972 6.005264 4.926385 2.705553 15 S 5.067087 4.623788 6.290809 5.462397 3.876440 16 O 5.204280 3.625761 5.965407 4.691004 3.135693 17 O 5.967749 5.615757 7.446680 6.665220 4.787152 18 H 4.919079 1.799626 5.561024 3.716152 1.080779 19 H 4.047797 5.102701 5.940277 5.614851 4.022026 11 12 13 14 15 11 C 0.000000 12 H 2.638796 0.000000 13 H 4.573569 2.492856 0.000000 14 H 1.080300 3.718766 5.561551 0.000000 15 S 3.097377 4.425568 5.870832 3.116052 0.000000 16 O 3.559116 5.085462 6.115273 3.385154 1.408996 17 O 3.354916 4.856132 6.719448 3.228925 1.409363 18 H 2.703114 4.926130 6.002881 2.091669 3.596729 19 H 1.080318 2.442370 4.768934 1.796612 3.438427 16 17 18 19 16 O 0.000000 17 O 2.614058 0.000000 18 H 2.971916 4.251675 0.000000 19 H 4.234758 3.342584 3.725138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534052 0.5856700 0.5299677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6654819962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468700353E-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 0.000058692 -0.000061767 -0.000014107 2 6 0.000178078 -0.000044991 0.000063457 3 6 0.000194789 0.000026376 0.000129793 4 6 0.000125305 0.000037655 0.000134498 5 6 -0.000004044 0.000017020 0.000022525 6 6 -0.000033437 -0.000039369 -0.000053732 7 1 0.000028526 0.000001520 0.000016761 8 1 0.000002059 -0.000009093 -0.000004064 9 1 0.000020852 -0.000008259 0.000007793 10 6 0.000283323 0.000052171 0.000185897 11 6 0.000187867 0.000092120 0.000242783 12 1 -0.000006400 0.000005894 0.000000387 13 1 -0.000014879 -0.000000525 -0.000008743 14 1 0.000025324 0.000008334 0.000026145 15 16 -0.000664471 0.000069056 -0.000499058 16 8 -0.000590981 0.000097283 -0.000161845 17 8 0.000169936 -0.000261156 -0.000130257 18 1 0.000027542 0.000007959 0.000019232 19 1 0.000011921 0.000009771 0.000022533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664471 RMS 0.000165558 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 = 0.016394935 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61699 # 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 3.130249 0.216095 -0.615306 2 6 0 2.386800 1.176468 -0.033141 3 6 0 1.150225 0.870827 0.706286 4 6 0 0.761656 -0.559958 0.819873 5 6 0 1.620375 -1.544777 0.139331 6 6 0 2.732679 -1.183960 -0.529240 7 1 0 0.685049 2.910473 1.146254 8 1 0 4.042418 0.444680 -1.163439 9 1 0 2.668678 2.228462 -0.089944 10 6 0 0.419084 1.866722 1.234647 11 6 0 -0.321552 -0.967650 1.503479 12 1 0 1.314584 -2.588147 0.215028 13 1 0 3.370616 -1.915294 -1.023741 14 1 0 -0.972724 -0.303800 2.053311 15 16 0 -2.223343 -0.127833 -0.824056 16 8 0 -1.881764 1.238742 -0.844656 17 8 0 -3.215902 -0.919284 -0.212309 18 1 0 -0.504629 1.715458 1.774967 19 1 0 -0.614719 -2.003472 1.593978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468963 1.472850 0.000000 4 C 2.876149 2.526638 1.486955 0.000000 5 C 2.439235 2.832371 2.525396 1.473230 0.000000 6 C 1.457952 2.436671 2.872775 2.468687 1.346995 7 H 4.042496 2.700686 2.137783 3.486586 4.662401 8 H 1.088464 2.134048 3.470196 3.963109 3.394325 9 H 2.130416 1.090584 2.186973 3.498540 3.922861 10 C 3.673869 2.440419 1.343703 2.485592 3.779040 11 C 4.219649 3.780690 2.486291 1.344198 2.442347 12 H 3.442363 3.922188 3.497549 2.187491 1.089889 13 H 2.183441 3.392370 3.960506 3.470235 2.133862 14 H 4.922012 4.222663 2.775093 2.143609 3.453622 15 S 5.368688 4.855941 3.836695 3.435033 4.208327 16 O 5.120418 4.345466 3.425455 3.604670 4.580523 17 O 6.459499 5.984526 4.807430 4.124983 4.889219 18 H 4.601503 3.452553 2.143366 2.773661 4.221383 19 H 4.881823 4.665688 3.487781 2.139480 2.705927 6 7 8 9 10 6 C 0.000000 7 H 4.874880 0.000000 8 H 2.184055 4.763061 0.000000 9 H 3.441177 2.434771 2.494280 0.000000 10 C 4.215528 1.080725 4.571824 2.635540 0.000000 11 C 3.675196 4.022523 5.305787 4.657854 2.941849 12 H 2.129946 5.612336 4.305728 5.012614 4.656973 13 H 1.089195 5.933733 2.457705 4.305277 5.302406 14 H 4.601550 3.728608 6.004945 4.926023 2.705274 15 S 5.075871 4.644585 6.301009 5.479317 3.898580 16 O 5.221308 3.653346 5.985658 4.717590 3.164137 17 O 5.962894 5.632953 7.446359 6.674695 4.802982 18 H 4.918958 1.799632 5.561002 3.716307 1.080774 19 H 4.047805 5.102618 5.940179 5.614761 4.021973 11 12 13 14 15 11 C 0.000000 12 H 2.638760 0.000000 13 H 4.573509 2.492900 0.000000 14 H 1.080294 3.718776 5.561454 0.000000 15 S 3.120820 4.432805 5.875991 3.142332 0.000000 16 O 3.579967 5.097514 6.129235 3.406465 1.408768 17 O 3.365045 4.846960 6.710640 3.247107 1.409185 18 H 2.703015 4.925846 6.002721 2.091409 3.620306 19 H 1.080307 2.442448 4.768975 1.796674 3.457250 16 17 18 19 16 O 0.000000 17 O 2.614740 0.000000 18 H 2.997696 4.271081 0.000000 19 H 4.250210 3.347281 3.724959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447909 0.5826936 0.5279407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3549880209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241936639E-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 0.000052946 -0.000058231 -0.000013925 2 6 0.000163904 -0.000043848 0.000056765 3 6 0.000180460 0.000021761 0.000118991 4 6 0.000118953 0.000031040 0.000130983 5 6 -0.000001721 0.000014483 0.000024834 6 6 -0.000031465 -0.000037756 -0.000048499 7 1 0.000025705 0.000001498 0.000014367 8 1 0.000001625 -0.000008488 -0.000003852 9 1 0.000019118 -0.000007858 0.000006923 10 6 0.000257527 0.000046750 0.000164472 11 6 0.000185206 0.000082292 0.000236673 12 1 -0.000005708 0.000005422 0.000000841 13 1 -0.000014144 -0.000000276 -0.000007842 14 1 0.000025030 0.000007108 0.000025406 15 16 -0.000633795 0.000073142 -0.000475432 16 8 -0.000558372 0.000093786 -0.000138053 17 8 0.000177449 -0.000236757 -0.000131895 18 1 0.000025093 0.000007227 0.000016997 19 1 0.000012190 0.000008703 0.000022247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633795 RMS 0.000156639 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 = 0.018042289 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.88628 # 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 3.132780 0.213404 -0.616142 2 6 0 2.393534 1.174963 -0.030607 3 6 0 1.157799 0.871682 0.711269 4 6 0 0.766789 -0.558414 0.825507 5 6 0 1.620421 -1.544485 0.140350 6 6 0 2.731464 -1.185685 -0.531364 7 1 0 0.697795 2.912030 1.153332 8 1 0 4.044272 0.440259 -1.166128 9 1 0 2.678328 2.226215 -0.086342 10 6 0 0.429774 1.868816 1.241506 11 6 0 -0.313730 -0.964422 1.514204 12 1 0 1.311885 -2.587108 0.215290 13 1 0 3.365622 -1.917916 -1.029347 14 1 0 -0.961849 -0.299302 2.066096 15 16 0 -2.232541 -0.125926 -0.832354 16 8 0 -1.899318 1.242546 -0.848957 17 8 0 -3.212296 -0.928798 -0.215262 18 1 0 -0.493080 1.719079 1.783703 19 1 0 -0.608680 -1.999670 1.605356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876103 2.526624 1.486981 0.000000 5 C 2.439197 2.832371 2.525437 1.473250 0.000000 6 C 1.457974 2.436721 2.872858 2.468708 1.346980 7 H 4.042619 2.700860 2.137766 3.486576 4.662392 8 H 1.088470 2.134041 3.470227 3.963062 3.394282 9 H 2.130404 1.090570 2.186996 3.498515 3.922847 10 C 3.673892 2.440503 1.343669 2.485574 3.778996 11 C 4.219488 3.780567 2.486238 1.344123 2.442312 12 H 3.442354 3.922194 3.497566 2.187486 1.089896 13 H 2.183455 3.392394 3.960566 3.470255 2.133863 14 H 4.921712 4.222348 2.774828 2.143452 3.453563 15 S 5.380386 4.871928 3.856475 3.454204 4.219452 16 O 5.141531 4.370680 3.452218 3.627039 4.597264 17 O 6.459513 5.990429 4.816421 4.129588 4.884740 18 H 4.601431 3.452582 2.143268 2.773514 4.221178 19 H 4.881728 4.665614 3.487764 2.139461 2.705980 6 7 8 9 10 6 C 0.000000 7 H 4.874964 0.000000 8 H 2.184052 4.763240 0.000000 9 H 3.441210 2.435086 2.494269 0.000000 10 C 4.215544 1.080697 4.571878 2.635698 0.000000 11 C 3.675121 4.022473 5.305609 4.657716 2.941836 12 H 2.129949 5.612268 4.305718 5.012606 4.656876 13 H 1.089177 5.933782 2.457695 4.305282 5.302388 14 H 4.601417 3.728299 6.004621 4.925659 2.705051 15 S 5.084784 4.664654 6.311129 5.495974 3.920180 16 O 5.238445 3.679855 6.005873 4.743840 3.191695 17 O 5.957700 5.649232 7.445552 6.683575 4.818038 18 H 4.918828 1.799634 5.560975 3.716461 1.080767 19 H 4.047802 5.102548 5.940062 5.614656 4.021934 11 12 13 14 15 11 C 0.000000 12 H 2.638734 0.000000 13 H 4.573449 2.492945 0.000000 14 H 1.080290 3.718791 5.561357 0.000000 15 S 3.145035 4.440488 5.881280 3.169500 0.000000 16 O 3.601295 5.109863 6.143342 3.428364 1.408555 17 O 3.375500 4.837725 6.701499 3.265788 1.409017 18 H 2.702957 4.925553 6.002547 2.091257 3.643285 19 H 1.080297 2.442527 4.769007 1.796736 3.477106 16 17 18 19 16 O 0.000000 17 O 2.615381 0.000000 18 H 3.022497 4.289668 0.000000 19 H 4.266305 3.352645 3.724817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362107 0.5797598 0.5259347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484836226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970677059E-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 0.000047793 -0.000055062 -0.000013690 2 6 0.000150921 -0.000042757 0.000050776 3 6 0.000167171 0.000017428 0.000108956 4 6 0.000112954 0.000024791 0.000127980 5 6 0.000000452 0.000012055 0.000026888 6 6 -0.000029664 -0.000036370 -0.000043777 7 1 0.000023074 0.000001484 0.000012153 8 1 0.000001252 -0.000007936 -0.000003649 9 1 0.000017534 -0.000007470 0.000006152 10 6 0.000233401 0.000041875 0.000144485 11 6 0.000183372 0.000073261 0.000231217 12 1 -0.000005074 0.000004964 0.000001243 13 1 -0.000013472 -0.000000060 -0.000007034 14 1 0.000024824 0.000005968 0.000024692 15 16 -0.000605591 0.000077157 -0.000452641 16 8 -0.000528607 0.000090404 -0.000116610 17 8 0.000184369 -0.000214008 -0.000134099 18 1 0.000022776 0.000006563 0.000014933 19 1 0.000012514 0.000007711 0.000022026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605591 RMS 0.000148551 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 = 0.019814743 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15556 # 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 3.135215 0.210699 -0.617003 2 6 0 2.400089 1.173406 -0.028192 3 6 0 1.165207 0.872422 0.716108 4 6 0 0.772015 -0.557023 0.831296 5 6 0 1.620564 -1.544288 0.141519 6 6 0 2.730270 -1.187436 -0.533408 7 1 0 0.709895 2.913492 1.159619 8 1 0 4.046011 0.435868 -1.168843 9 1 0 2.687704 2.223927 -0.082939 10 6 0 0.440029 1.870787 1.247848 11 6 0 -0.305587 -0.961436 1.525343 12 1 0 1.309371 -2.586176 0.215777 13 1 0 3.360671 -1.920522 -1.034854 14 1 0 -0.950571 -0.295106 2.079438 15 16 0 -2.241769 -0.123808 -0.840783 16 8 0 -1.916894 1.246514 -0.852806 17 8 0 -3.208323 -0.938227 -0.218392 18 1 0 -0.482005 1.722546 1.791835 19 1 0 -0.602157 -1.996140 1.617296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469007 1.472925 0.000000 4 C 2.876053 2.526604 1.487004 0.000000 5 C 2.439160 2.832370 2.525468 1.473269 0.000000 6 C 1.457996 2.436769 2.872931 2.468725 1.346966 7 H 4.042728 2.701027 2.137750 3.486563 4.662364 8 H 1.088475 2.134035 3.470252 3.963008 3.394239 9 H 2.130394 1.090557 2.187017 3.498482 3.922832 10 C 3.673907 2.440584 1.343638 2.485556 3.778937 11 C 4.219320 3.780436 2.486187 1.344052 2.442282 12 H 3.442345 3.922199 3.497572 2.187482 1.089902 13 H 2.183468 3.392415 3.960614 3.470271 2.133864 14 H 4.921410 4.222031 2.774582 2.143306 3.453508 15 S 5.392025 4.887731 3.876063 3.473675 4.230875 16 O 5.162588 4.395642 3.478617 3.649544 4.614202 17 O 6.459056 5.995787 4.824884 4.134036 4.880062 18 H 4.601354 3.452610 2.143177 2.773380 4.220965 19 H 4.881617 4.665526 3.487745 2.139440 2.706027 6 7 8 9 10 6 C 0.000000 7 H 4.875025 0.000000 8 H 2.184049 4.763404 0.000000 9 H 3.441241 2.435401 2.494261 0.000000 10 C 4.215544 1.080669 4.571925 2.635858 0.000000 11 C 3.675046 4.022439 5.305421 4.657564 2.941841 12 H 2.129955 5.612179 4.305708 5.012597 4.656763 13 H 1.089159 5.933802 2.457686 4.305286 5.302349 14 H 4.601283 3.728044 6.004288 4.925287 2.704885 15 S 5.093816 4.683921 6.321158 5.512340 3.941171 16 O 5.255689 3.705224 6.026048 4.769733 3.218314 17 O 5.952162 5.664547 7.444250 6.691839 4.832276 18 H 4.918685 1.799632 5.560943 3.716614 1.080761 19 H 4.047790 5.102493 5.939925 5.614531 4.021911 11 12 13 14 15 11 C 0.000000 12 H 2.638718 0.000000 13 H 4.573390 2.492992 0.000000 14 H 1.080287 3.718812 5.561258 0.000000 15 S 3.170012 4.448614 5.886695 3.197534 0.000000 16 O 3.623112 5.122515 6.157593 3.450858 1.408358 17 O 3.386301 4.828436 6.692025 3.284976 1.408856 18 H 2.702942 4.925248 6.002356 2.091217 3.665579 19 H 1.080288 2.442609 4.769028 1.796798 3.498015 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 3.046249 4.307381 0.000000 19 H 4.283076 3.358725 3.724718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276725 0.5768717 0.5239519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462062985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659241940E-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 0.000043208 -0.000052237 -0.000013385 2 6 0.000139052 -0.000041710 0.000045423 3 6 0.000154844 0.000013430 0.000099671 4 6 0.000107186 0.000018981 0.000125303 5 6 0.000002422 0.000009757 0.000028689 6 6 -0.000028017 -0.000035191 -0.000039479 7 1 0.000020641 0.000001456 0.000010122 8 1 0.000000940 -0.000007437 -0.000003449 9 1 0.000016094 -0.000007099 0.000005470 10 6 0.000211008 0.000037491 0.000125954 11 6 0.000182005 0.000065093 0.000225982 12 1 -0.000004498 0.000004527 0.000001593 13 1 -0.000012852 0.000000120 -0.000006306 14 1 0.000024668 0.000004923 0.000023958 15 16 -0.000579210 0.000080958 -0.000430214 16 8 -0.000501592 0.000087024 -0.000097450 17 8 0.000190641 -0.000192862 -0.000136739 18 1 0.000020603 0.000005964 0.000013037 19 1 0.000012857 0.000006812 0.000021819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579210 RMS 0.000141174 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 = 0.021696651 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42483 # 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 3.137556 0.207981 -0.617884 2 6 0 2.406458 1.171798 -0.025895 3 6 0 1.172435 0.873046 0.720791 4 6 0 0.777331 -0.555788 0.837230 5 6 0 1.620805 -1.544189 0.142834 6 6 0 2.729099 -1.189219 -0.535371 7 1 0 0.721320 2.914860 1.165096 8 1 0 4.047641 0.431507 -1.171570 9 1 0 2.696802 2.221601 -0.079731 10 6 0 0.449823 1.872634 1.253653 11 6 0 -0.297122 -0.958696 1.536886 12 1 0 1.307040 -2.585356 0.216487 13 1 0 3.355768 -1.923116 -1.040255 14 1 0 -0.938893 -0.291215 2.093315 15 16 0 -2.251011 -0.121475 -0.849310 16 8 0 -1.934492 1.250649 -0.856207 17 8 0 -3.203982 -0.947564 -0.221717 18 1 0 -0.471438 1.725854 1.799329 19 1 0 -0.595142 -1.992889 1.629798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469021 1.472958 0.000000 4 C 2.875998 2.526578 1.487022 0.000000 5 C 2.439123 2.832368 2.525489 1.473286 0.000000 6 C 1.458016 2.436815 2.872992 2.468738 1.346953 7 H 4.042822 2.701187 2.137736 3.486550 4.662318 8 H 1.088479 2.134030 3.470273 3.962948 3.394196 9 H 2.130385 1.090543 2.187037 3.498440 3.922815 10 C 3.673912 2.440663 1.343610 2.485539 3.778862 11 C 4.219144 3.780295 2.486139 1.343987 2.442258 12 H 3.442338 3.922203 3.497568 2.187478 1.089909 13 H 2.183480 3.392434 3.960650 3.470285 2.133866 14 H 4.921101 4.221710 2.774353 2.143169 3.453459 15 S 5.403587 4.903324 3.895417 3.493408 4.242573 16 O 5.183591 4.420349 3.504640 3.672182 4.631343 17 O 6.458121 6.000590 4.832801 4.138321 4.875185 18 H 4.601271 3.452638 2.143093 2.773257 4.220740 19 H 4.881489 4.665423 3.487722 2.139417 2.706070 6 7 8 9 10 6 C 0.000000 7 H 4.875062 0.000000 8 H 2.184045 4.763556 0.000000 9 H 3.441271 2.435720 2.494257 0.000000 10 C 4.215525 1.080642 4.571963 2.636020 0.000000 11 C 3.674970 4.022423 5.305220 4.657394 2.941866 12 H 2.129962 5.612067 4.305700 5.012586 4.656631 13 H 1.089140 5.933793 2.457678 4.305290 5.302287 14 H 4.601149 3.727843 6.003943 4.924901 2.704775 15 S 5.102954 4.702330 6.331087 5.528391 3.961493 16 O 5.273042 3.729423 6.046186 4.795263 3.243968 17 O 5.946279 5.678869 7.442452 6.699478 4.845671 18 H 4.918528 1.799627 5.560904 3.716769 1.080754 19 H 4.047768 5.102452 5.939764 5.614385 4.021904 11 12 13 14 15 11 C 0.000000 12 H 2.638714 0.000000 13 H 4.573332 2.493040 0.000000 14 H 1.080285 3.718842 5.561158 0.000000 15 S 3.195709 4.457170 5.892228 3.226377 0.000000 16 O 3.645418 5.135478 6.171994 3.473937 1.408174 17 O 3.397447 4.819098 6.682217 3.304662 1.408705 18 H 2.702975 4.924927 6.002144 2.091294 3.687112 19 H 1.080280 2.442696 4.769040 1.796861 3.519953 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 3.068911 4.324186 0.000000 19 H 4.300536 3.365539 3.724661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191889 0.5740326 0.5219943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484140452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128311368122E-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 0.000039149 -0.000049744 -0.000012998 2 6 0.000128226 -0.000040701 0.000040636 3 6 0.000143383 0.000009818 0.000091094 4 6 0.000101548 0.000013684 0.000122766 5 6 0.000004149 0.000007616 0.000030222 6 6 -0.000026501 -0.000034198 -0.000035513 7 1 0.000018405 0.000001401 0.000008272 8 1 0.000000685 -0.000006992 -0.000003252 9 1 0.000014787 -0.000006745 0.000004867 10 6 0.000190377 0.000033543 0.000108878 11 6 0.000180721 0.000057828 0.000220550 12 1 -0.000003981 0.000004115 0.000001897 13 1 -0.000012273 0.000000263 -0.000005637 14 1 0.000024519 0.000003977 0.000023170 15 16 -0.000553984 0.000084404 -0.000407703 16 8 -0.000477192 0.000083512 -0.000080433 17 8 0.000196214 -0.000173229 -0.000139697 18 1 0.000018586 0.000005425 0.000011304 19 1 0.000013183 0.000006022 0.000021575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553984 RMS 0.000134371 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 = 0.023675703 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69411 # 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 3.139806 0.205244 -0.618778 2 6 0 2.412642 1.170138 -0.023715 3 6 0 1.179477 0.873556 0.725310 4 6 0 0.782726 -0.554710 0.843295 5 6 0 1.621139 -1.544192 0.144292 6 6 0 2.727953 -1.191036 -0.537247 7 1 0 0.732058 2.916138 1.169759 8 1 0 4.049173 0.427169 -1.174293 9 1 0 2.705623 2.219236 -0.076712 10 6 0 0.459144 1.874361 1.258909 11 6 0 -0.288350 -0.956197 1.548802 12 1 0 1.304890 -2.584651 0.217414 13 1 0 3.350918 -1.925704 -1.045543 14 1 0 -0.926837 -0.287620 2.107685 15 16 0 -2.260244 -0.118927 -0.857897 16 8 0 -1.952125 1.254950 -0.859172 17 8 0 -3.199269 -0.956807 -0.225256 18 1 0 -0.461396 1.729009 1.806167 19 1 0 -0.587647 -1.989914 1.642834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469029 1.472989 0.000000 4 C 2.875937 2.526546 1.487036 0.000000 5 C 2.439088 2.832365 2.525501 1.473301 0.000000 6 C 1.458036 2.436858 2.873042 2.468748 1.346941 7 H 4.042902 2.701344 2.137723 3.486536 4.662252 8 H 1.088483 2.134025 3.470289 3.962881 3.394154 9 H 2.130379 1.090529 2.187056 3.498389 3.922797 10 C 3.673909 2.440739 1.343583 2.485523 3.778770 11 C 4.218958 3.780142 2.486092 1.343926 2.442240 12 H 3.442332 3.922206 3.497554 2.187474 1.089915 13 H 2.183492 3.392452 3.960673 3.470294 2.133868 14 H 4.920783 4.221380 2.774140 2.143041 3.453414 15 S 5.415053 4.918681 3.914492 3.513350 4.254515 16 O 5.204558 4.444814 3.530293 3.694952 4.648693 17 O 6.456709 6.004836 4.840167 4.142435 4.870105 18 H 4.601182 3.452666 2.143016 2.773145 4.220501 19 H 4.881343 4.665303 3.487698 2.139391 2.706110 6 7 8 9 10 6 C 0.000000 7 H 4.875074 0.000000 8 H 2.184042 4.763695 0.000000 9 H 3.441300 2.436046 2.494256 0.000000 10 C 4.215486 1.080616 4.571995 2.636188 0.000000 11 C 3.674893 4.022423 5.305003 4.657204 2.941912 12 H 2.129972 5.611931 4.305693 5.012573 4.656477 13 H 1.089122 5.933753 2.457672 4.305295 5.302201 14 H 4.601013 3.727695 6.003581 4.924499 2.704723 15 S 5.112176 4.719839 6.340904 5.544104 3.981097 16 O 5.290520 3.752458 6.066308 4.820446 3.268662 17 O 5.940047 5.692196 7.440159 6.706493 4.858213 18 H 4.918353 1.799618 5.560860 3.716929 1.080747 19 H 4.047735 5.102427 5.939578 5.614214 4.021913 11 12 13 14 15 11 C 0.000000 12 H 2.638725 0.000000 13 H 4.573274 2.493090 0.000000 14 H 1.080283 3.718882 5.561057 0.000000 15 S 3.222048 4.466125 5.897863 3.255935 0.000000 16 O 3.668195 5.148758 6.186562 3.497567 1.408004 17 O 3.408919 4.809707 6.672074 3.324811 1.408561 18 H 2.703057 4.924588 6.001909 2.091493 3.707824 19 H 1.080273 2.442792 4.769044 1.796925 3.542856 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 3.090475 4.340073 0.000000 19 H 4.318677 3.373075 3.724648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107760 0.5712459 0.5200633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553643842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930123219E-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 0.000035582 -0.000047563 -0.000012504 2 6 0.000118349 -0.000039713 0.000036338 3 6 0.000132694 0.000006632 0.000083157 4 6 0.000095946 0.000008966 0.000120173 5 6 0.000005611 0.000005642 0.000031472 6 6 -0.000025095 -0.000033363 -0.000031796 7 1 0.000016369 0.000001309 0.000006604 8 1 0.000000480 -0.000006599 -0.000003051 9 1 0.000013599 -0.000006414 0.000004328 10 6 0.000171508 0.000029988 0.000093236 11 6 0.000179138 0.000051484 0.000214556 12 1 -0.000003520 0.000003731 0.000002158 13 1 -0.000011724 0.000000369 -0.000005016 14 1 0.000024335 0.000003136 0.000022299 15 16 -0.000529285 0.000087356 -0.000384705 16 8 -0.000455202 0.000079761 -0.000065377 17 8 0.000201033 -0.000155012 -0.000142852 18 1 0.000016730 0.000004939 0.000009726 19 1 0.000013453 0.000005351 0.000021253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529285 RMS 0.000128001 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 = 0.025742093 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96339 # 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 3.141972 0.202485 -0.619676 2 6 0 2.418647 1.168425 -0.021650 3 6 0 1.186328 0.873957 0.729656 4 6 0 0.788188 -0.553782 0.849472 5 6 0 1.621561 -1.544297 0.145888 6 6 0 2.726832 -1.192893 -0.539031 7 1 0 0.742119 2.917333 1.173619 8 1 0 4.050618 0.422846 -1.176997 9 1 0 2.714176 2.216831 -0.073878 10 6 0 0.467993 1.875972 1.263615 11 6 0 -0.279300 -0.953926 1.561046 12 1 0 1.302909 -2.584060 0.218552 13 1 0 3.346124 -1.928295 -1.050702 14 1 0 -0.914437 -0.284301 2.122484 15 16 0 -2.269441 -0.116170 -0.866502 16 8 0 -1.969817 1.259416 -0.861717 17 8 0 -3.194182 -0.965961 -0.229028 18 1 0 -0.451881 1.732018 1.812345 19 1 0 -0.579703 -1.987198 1.656356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469032 1.473018 0.000000 4 C 2.875871 2.526508 1.487047 0.000000 5 C 2.439054 2.832362 2.525503 1.473316 0.000000 6 C 1.458055 2.436901 2.873080 2.468753 1.346931 7 H 4.042969 2.701498 2.137711 3.486521 4.662165 8 H 1.088486 2.134021 3.470300 3.962805 3.394112 9 H 2.130375 1.090514 2.187075 3.498328 3.922778 10 C 3.673895 2.440815 1.343559 2.485507 3.778660 11 C 4.218760 3.779975 2.486047 1.343869 2.442229 12 H 3.442327 3.922208 3.497528 2.187470 1.089921 13 H 2.183503 3.392468 3.960683 3.470300 2.133870 14 H 4.920453 4.221039 2.773940 2.142922 3.453376 15 S 5.426403 4.933774 3.933244 3.533436 4.266658 16 O 5.225522 4.469072 3.555601 3.717856 4.666269 17 O 6.454822 6.008532 4.846983 4.146364 4.864814 18 H 4.601084 3.452695 2.142945 2.773045 4.220246 19 H 4.881178 4.665164 3.487670 2.139362 2.706148 6 7 8 9 10 6 C 0.000000 7 H 4.875060 0.000000 8 H 2.184038 4.763825 0.000000 9 H 3.441329 2.436382 2.494260 0.000000 10 C 4.215426 1.080591 4.572019 2.636363 0.000000 11 C 3.674814 4.022442 5.304768 4.656992 2.941978 12 H 2.129985 5.611770 4.305688 5.012559 4.656300 13 H 1.089103 5.933680 2.457667 4.305301 5.302089 14 H 4.600874 3.727597 6.003199 4.924074 2.704728 15 S 5.121456 4.736426 6.350598 5.559459 3.999947 16 O 5.308150 3.774371 6.086451 4.845320 3.292430 17 O 5.933465 5.704547 7.437376 6.712893 4.869917 18 H 4.918159 1.799605 5.560809 3.717095 1.080739 19 H 4.047693 5.102418 5.939366 5.614019 4.021939 11 12 13 14 15 11 C 0.000000 12 H 2.638752 0.000000 13 H 4.573218 2.493143 0.000000 14 H 1.080282 3.718934 5.560954 0.000000 15 S 3.248921 4.475433 5.903583 3.286083 0.000000 16 O 3.691411 5.162366 6.201326 3.521697 1.407848 17 O 3.420680 4.800250 6.661595 3.345371 1.408426 18 H 2.703188 4.924225 6.001647 2.091814 3.727672 19 H 1.080267 2.442898 4.769041 1.796992 3.566619 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 3.110963 4.355055 0.000000 19 H 4.337466 3.381287 3.724679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024529 0.5685144 0.5181595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8672973617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517875625E-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 0.000032464 -0.000045668 -0.000011895 2 6 0.000109330 -0.000038739 0.000032458 3 6 0.000122691 0.000003900 0.000075793 4 6 0.000090320 0.000004872 0.000117328 5 6 0.000006778 0.000003847 0.000032439 6 6 -0.000023764 -0.000032660 -0.000028253 7 1 0.000014530 0.000001177 0.000005113 8 1 0.000000321 -0.000006256 -0.000002846 9 1 0.000012520 -0.000006105 0.000003842 10 6 0.000154355 0.000026790 0.000078973 11 6 0.000176908 0.000046050 0.000207718 12 1 -0.000003117 0.000003381 0.000002375 13 1 -0.000011191 0.000000438 -0.000004426 14 1 0.000024071 0.000002405 0.000021325 15 16 -0.000504565 0.000089709 -0.000360887 16 8 -0.000435391 0.000075626 -0.000052056 17 8 0.000205069 -0.000138073 -0.000146111 18 1 0.000015038 0.000004504 0.000008291 19 1 0.000013634 0.000004800 0.000020819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504565 RMS 0.000121931 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 = 0.027902727 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23267 # 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 3.144064 0.199694 -0.620569 2 6 0 2.424480 1.166657 -0.019697 3 6 0 1.192990 0.874256 0.733823 4 6 0 0.793702 -0.552994 0.855735 5 6 0 1.622060 -1.544502 0.147616 6 6 0 2.725737 -1.194797 -0.540715 7 1 0 0.751530 2.918450 1.176703 8 1 0 4.051992 0.418522 -1.179666 9 1 0 2.722478 2.214384 -0.071225 10 6 0 0.476383 1.877478 1.267779 11 6 0 -0.270009 -0.951858 1.573557 12 1 0 1.301080 -2.583583 0.219895 13 1 0 3.341391 -1.930903 -1.055716 14 1 0 -0.901739 -0.281227 2.137631 15 16 0 -2.278571 -0.113213 -0.875077 16 8 0 -1.987609 1.264048 -0.863858 17 8 0 -3.188720 -0.975039 -0.233056 18 1 0 -0.442883 1.734894 1.817869 19 1 0 -0.571358 -1.984717 1.670298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469029 1.473044 0.000000 4 C 2.875798 2.526464 1.487056 0.000000 5 C 2.439022 2.832359 2.525496 1.473329 0.000000 6 C 1.458074 2.436941 2.873107 2.468754 1.346922 7 H 4.043024 2.701650 2.137700 3.486506 4.662058 8 H 1.088489 2.134017 3.470307 3.962721 3.394070 9 H 2.130373 1.090499 2.187094 3.498258 3.922759 10 C 3.673872 2.440890 1.343536 2.485491 3.778530 11 C 4.218549 3.779793 2.486003 1.343816 2.442225 12 H 3.442325 3.922210 3.497492 2.187468 1.089927 13 H 2.183514 3.392483 3.960681 3.470302 2.133873 14 H 4.920109 4.220683 2.773753 2.142810 3.453343 15 S 5.437615 4.948579 3.951631 3.553587 4.278950 16 O 5.246533 4.493175 3.580605 3.740900 4.684094 17 O 6.452466 6.011689 4.853260 4.150093 4.859300 18 H 4.600979 3.452726 2.142880 2.772954 4.219973 19 H 4.880992 4.665007 3.487640 2.139330 2.706184 6 7 8 9 10 6 C 0.000000 7 H 4.875021 0.000000 8 H 2.184035 4.763945 0.000000 9 H 3.441358 2.436734 2.494268 0.000000 10 C 4.215343 1.080567 4.572037 2.636547 0.000000 11 C 3.674734 4.022477 5.304515 4.656756 2.942064 12 H 2.130000 5.611582 4.305685 5.012545 4.656098 13 H 1.089085 5.933574 2.457664 4.305308 5.301949 14 H 4.600732 3.727548 6.002796 4.923623 2.704786 15 S 5.130763 4.752083 6.360154 5.574440 4.018016 16 O 5.325972 3.795236 6.106671 4.869941 3.315333 17 O 5.926530 5.715964 7.434110 6.718695 4.880813 18 H 4.917943 1.799589 5.560752 3.717270 1.080731 19 H 4.047641 5.102422 5.939126 5.613796 4.021981 11 12 13 14 15 11 C 0.000000 12 H 2.638797 0.000000 13 H 4.573163 2.493199 0.000000 14 H 1.080281 3.719000 5.560849 0.000000 15 S 3.276195 4.485041 5.909366 3.316670 0.000000 16 O 3.715021 5.176317 6.216330 3.546255 1.407704 17 O 3.432675 4.790708 6.650774 3.366276 1.408299 18 H 2.703370 4.923837 6.001357 2.092257 3.746626 19 H 1.080263 2.443018 4.769031 1.797061 3.591105 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 3.130421 4.369170 0.000000 19 H 4.356855 3.390101 3.724753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942410 0.5658409 0.5162831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844287722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076330847E-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=1.79D-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 0.000029753 -0.000044024 -0.000011161 2 6 0.000101081 -0.000037773 0.000028920 3 6 0.000113293 0.000001629 0.000068918 4 6 0.000084630 0.000001438 0.000114072 5 6 0.000007643 0.000002238 0.000033113 6 6 -0.000022480 -0.000032067 -0.000024828 7 1 0.000012881 0.000001008 0.000003793 8 1 0.000000206 -0.000005958 -0.000002630 9 1 0.000011537 -0.000005820 0.000003401 10 6 0.000138847 0.000023927 0.000066028 11 6 0.000173739 0.000041494 0.000199838 12 1 -0.000002765 0.000003064 0.000002556 13 1 -0.000010664 0.000000470 -0.000003858 14 1 0.000023696 0.000001785 0.000020240 15 16 -0.000479402 0.000091405 -0.000336036 16 8 -0.000417505 0.000070962 -0.000040219 17 8 0.000208306 -0.000122262 -0.000149387 18 1 0.000013507 0.000004117 0.000006989 19 1 0.000013696 0.000004367 0.000020251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479402 RMS 0.000116051 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 = 0.030175280 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.50195 # 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 3.146093 0.196860 -0.621447 2 6 0 2.430157 1.164833 -0.017855 3 6 0 1.199468 0.874461 0.737806 4 6 0 0.799247 -0.552332 0.862056 5 6 0 1.622624 -1.544806 0.149470 6 6 0 2.724671 -1.196758 -0.542289 7 1 0 0.760332 2.919500 1.179044 8 1 0 4.053315 0.414176 -1.182282 9 1 0 2.730551 2.211890 -0.068750 10 6 0 0.484338 1.878890 1.271417 11 6 0 -0.260527 -0.949963 1.586266 12 1 0 1.299383 -2.583213 0.221437 13 1 0 3.336724 -1.933543 -1.060560 14 1 0 -0.888801 -0.278358 2.153031 15 16 0 -2.287602 -0.110064 -0.883573 16 8 0 -2.005551 1.268844 -0.865605 17 8 0 -3.182877 -0.984057 -0.237362 18 1 0 -0.434379 1.737657 1.822757 19 1 0 -0.562677 -1.982437 1.684582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469020 1.473069 0.000000 4 C 2.875719 2.526414 1.487063 0.000000 5 C 2.438990 2.832357 2.525481 1.473340 0.000000 6 C 1.458092 2.436981 2.873123 2.468750 1.346914 7 H 4.043067 2.701803 2.137689 3.486491 4.661931 8 H 1.088492 2.134015 3.470309 3.962628 3.394030 9 H 2.130374 1.090484 2.187112 3.498179 3.922739 10 C 3.673840 2.440966 1.343514 2.485475 3.778380 11 C 4.218324 3.779596 2.485960 1.343767 2.442228 12 H 3.442324 3.922213 3.497447 2.187466 1.089933 13 H 2.183525 3.392496 3.960665 3.470300 2.133876 14 H 4.919749 4.220311 2.773576 2.142705 3.453317 15 S 5.448666 4.963072 3.969612 3.573718 4.291332 16 O 5.267656 4.517190 3.605359 3.764092 4.702197 17 O 6.449648 6.014322 4.859012 4.153604 4.853547 18 H 4.600865 3.452759 2.142821 2.772873 4.219681 19 H 4.880786 4.664831 3.487607 2.139295 2.706220 6 7 8 9 10 6 C 0.000000 7 H 4.874956 0.000000 8 H 2.184032 4.764058 0.000000 9 H 3.441388 2.437102 2.494280 0.000000 10 C 4.215238 1.080544 4.572048 2.636742 0.000000 11 C 3.674651 4.022528 5.304241 4.656494 2.942170 12 H 2.130019 5.611367 4.305684 5.012530 4.655870 13 H 1.089067 5.933435 2.457663 4.305316 5.301780 14 H 4.600585 3.727545 6.002369 4.923145 2.704898 15 S 5.140064 4.766818 6.369560 5.589031 4.035291 16 O 5.344037 3.815150 6.127039 4.894382 3.337450 17 O 5.919236 5.726506 7.430371 6.723923 4.890946 18 H 4.917705 1.799570 5.560688 3.717455 1.080723 19 H 4.047579 5.102441 5.938859 5.613545 4.022038 11 12 13 14 15 11 C 0.000000 12 H 2.638860 0.000000 13 H 4.573109 2.493259 0.000000 14 H 1.080280 3.719081 5.560743 0.000000 15 S 3.303721 4.494883 5.915187 3.347526 0.000000 16 O 3.738969 5.190626 6.231629 3.571152 1.407573 17 O 3.444839 4.781052 6.639607 3.387444 1.408179 18 H 2.703600 4.923421 6.001036 2.092820 3.764669 19 H 1.080260 2.443152 4.769016 1.797132 3.616153 16 17 18 19 16 O 0.000000 17 O 2.618463 0.000000 18 H 3.148914 4.382472 0.000000 19 H 4.376776 3.399424 3.724869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861630 0.5632280 0.5144334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069579373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_IRC.chk" B after Tr= 0.000437 0.000004 0.000367 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606629911E-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 0.000027416 -0.000042606 -0.000010296 2 6 0.000093512 -0.000036798 0.000025668 3 6 0.000104438 -0.000000180 0.000062452 4 6 0.000078863 -0.000001332 0.000110286 5 6 0.000008200 0.000000814 0.000033490 6 6 -0.000021211 -0.000031561 -0.000021475 7 1 0.000011415 0.000000811 0.000002638 8 1 0.000000128 -0.000005703 -0.000002404 9 1 0.000010640 -0.000005558 0.000002994 10 6 0.000124895 0.000021383 0.000054325 11 6 0.000169423 0.000037759 0.000190834 12 1 -0.000002464 0.000002782 0.000002697 13 1 -0.000010132 0.000000464 -0.000003305 14 1 0.000023180 0.000001278 0.000019046 15 16 -0.000453521 0.000092438 -0.000310087 16 8 -0.000401278 0.000065611 -0.000029608 17 8 0.000210745 -0.000107423 -0.000152603 18 1 0.000012130 0.000003777 0.000005808 19 1 0.000013620 0.000004044 0.000019539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453521 RMS 0.000110282 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 = 0.032589457 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.77123 # 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 3.148074 0.193971 -0.622299 2 6 0 2.435693 1.162947 -0.016123 3 6 0 1.205771 0.874584 0.741597 4 6 0 0.804803 -0.551779 0.868405 5 6 0 1.623240 -1.545204 0.151444 6 6 0 2.723634 -1.198785 -0.543741 7 1 0 0.768580 2.920493 1.180683 8 1 0 4.054607 0.409787 -1.184829 9 1 0 2.738420 2.209343 -0.066454 10 6 0 0.491888 1.880224 1.274545 11 6 0 -0.250908 -0.948207 1.599095 12 1 0 1.297795 -2.582945 0.223171 13 1 0 3.332127 -1.936237 -1.065207 14 1 0 -0.875690 -0.275647 2.168581 15 16 0 -2.296498 -0.106736 -0.891941 16 8 0 -2.023705 1.273803 -0.866965 17 8 0 -3.176647 -0.993039 -0.241973 18 1 0 -0.426338 1.740329 1.827026 19 1 0 -0.553732 -1.980318 1.699116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469005 1.473093 0.000000 4 C 2.875632 2.526357 1.487067 0.000000 5 C 2.438960 2.832356 2.525457 1.473351 0.000000 6 C 1.458111 2.437020 2.873128 2.468741 1.346906 7 H 4.043100 2.701958 2.137679 3.486475 4.661783 8 H 1.088494 2.134012 3.470306 3.962525 3.393989 9 H 2.130377 1.090468 2.187131 3.498090 3.922720 10 C 3.673798 2.441043 1.343493 2.485459 3.778210 11 C 4.218085 3.779382 2.485917 1.343722 2.442238 12 H 3.442327 3.922217 3.497391 2.187465 1.089939 13 H 2.183536 3.392509 3.960638 3.470295 2.133880 14 H 4.919372 4.219922 2.773408 2.142606 3.453297 15 S 5.459532 4.977227 3.987145 3.593737 4.303741 16 O 5.288969 4.541195 3.629926 3.787442 4.720610 17 O 6.446374 6.016449 4.864260 4.156873 4.847533 18 H 4.600743 3.452795 2.142767 2.772801 4.219368 19 H 4.880560 4.664636 3.487572 2.139257 2.706256 6 7 8 9 10 6 C 0.000000 7 H 4.874866 0.000000 8 H 2.184030 4.764165 0.000000 9 H 3.441418 2.437489 2.494297 0.000000 10 C 4.215110 1.080522 4.572054 2.636950 0.000000 11 C 3.674566 4.022594 5.303946 4.656207 2.942295 12 H 2.130040 5.611125 4.305685 5.012516 4.655615 13 H 1.089049 5.933264 2.457665 4.305326 5.301583 14 H 4.600435 3.727583 6.001917 4.922636 2.705060 15 S 5.149324 4.780648 6.378802 5.603218 4.051761 16 O 5.362405 3.834228 6.147637 4.918728 3.358871 17 O 5.911575 5.736245 7.426166 6.728602 4.900369 18 H 4.917444 1.799549 5.560619 3.717652 1.080715 19 H 4.047509 5.102473 5.938563 5.613267 4.022110 11 12 13 14 15 11 C 0.000000 12 H 2.638942 0.000000 13 H 4.573057 2.493322 0.000000 14 H 1.080278 3.719177 5.560635 0.000000 15 S 3.331332 4.504889 5.921023 3.378464 0.000000 16 O 3.763189 5.205311 6.247287 3.596286 1.407455 17 O 3.457094 4.771247 6.628083 3.408787 1.408068 18 H 2.703878 4.922975 6.000684 2.093499 3.781790 19 H 1.080259 2.443303 4.768997 1.797207 3.641582 16 17 18 19 16 O 0.000000 17 O 2.618867 0.000000 18 H 3.166515 4.395027 0.000000 19 H 4.397146 3.409140 3.725024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782434 0.5606782 0.5126095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350849980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109494844E-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 0.000025420 -0.000041387 -0.000009303 2 6 0.000086548 -0.000035806 0.000022654 3 6 0.000096078 -0.000001552 0.000056320 4 6 0.000073033 -0.000003445 0.000105905 5 6 0.000008444 -0.000000426 0.000033575 6 6 -0.000019933 -0.000031116 -0.000018174 7 1 0.000010122 0.000000597 0.000001635 8 1 0.000000084 -0.000005486 -0.000002168 9 1 0.000009819 -0.000005318 0.000002616 10 6 0.000112390 0.000019155 0.000043785 11 6 0.000163845 0.000034777 0.000180723 12 1 -0.000002209 0.000002536 0.000002802 13 1 -0.000009589 0.000000422 -0.000002765 14 1 0.000022509 0.000000879 0.000017752 15 16 -0.000426814 0.000092868 -0.000283123 16 8 -0.000386449 0.000059400 -0.000019966 17 8 0.000212408 -0.000093393 -0.000155698 18 1 0.000010899 0.000003479 0.000004742 19 1 0.000013395 0.000003819 0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426814 RMS 0.000104583 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 = 0.035189374 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.04051 # 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 3.150022 0.191011 -0.623113 2 6 0 2.441107 1.160998 -0.014501 3 6 0 1.211907 0.874637 0.745191 4 6 0 0.810344 -0.551316 0.874746 5 6 0 1.623891 -1.545691 0.153530 6 6 0 2.722629 -1.200890 -0.545057 7 1 0 0.776334 2.921440 1.181659 8 1 0 4.055893 0.405325 -1.187287 9 1 0 2.746114 2.206739 -0.064338 10 6 0 0.499067 1.881497 1.277180 11 6 0 -0.241215 -0.946549 1.611963 12 1 0 1.296287 -2.582771 0.225091 13 1 0 3.327609 -1.939006 -1.069625 14 1 0 -0.862478 -0.273044 2.184171 15 16 0 -2.305220 -0.103240 -0.900134 16 8 0 -2.042135 1.278924 -0.867934 17 8 0 -3.170022 -1.002009 -0.246918 18 1 0 -0.418727 1.742939 1.830698 19 1 0 -0.544609 -1.978315 1.713808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468985 1.473115 0.000000 4 C 2.875538 2.526295 1.487071 0.000000 5 C 2.438931 2.832356 2.525427 1.473361 0.000000 6 C 1.458130 2.437059 2.873122 2.468728 1.346900 7 H 4.043123 2.702115 2.137670 3.486458 4.661616 8 H 1.088497 2.134010 3.470299 3.962414 3.393949 9 H 2.130383 1.090453 2.187150 3.497992 3.922701 10 C 3.673747 2.441122 1.343473 2.485443 3.778020 11 C 4.217830 3.779152 2.485875 1.343680 2.442256 12 H 3.442332 3.922222 3.497326 2.187464 1.089945 13 H 2.183548 3.392521 3.960598 3.470286 2.133884 14 H 4.918978 4.219515 2.773249 2.142513 3.453283 15 S 5.470191 4.991018 4.004188 3.613546 4.316108 16 O 5.310554 4.565272 3.654369 3.810951 4.739365 17 O 6.442652 6.018088 4.869023 4.159876 4.841234 18 H 4.600612 3.452834 2.142718 2.772736 4.219036 19 H 4.880314 4.664422 3.487535 2.139217 2.706292 6 7 8 9 10 6 C 0.000000 7 H 4.874753 0.000000 8 H 2.184028 4.764267 0.000000 9 H 3.441449 2.437897 2.494318 0.000000 10 C 4.214959 1.080501 4.572055 2.637171 0.000000 11 C 3.674479 4.022674 5.303631 4.655893 2.942438 12 H 2.130065 5.610857 4.305689 5.012502 4.655334 13 H 1.089031 5.933062 2.457668 4.305339 5.301357 14 H 4.600280 3.727662 6.001440 4.922098 2.705270 15 S 5.158506 4.793592 6.387868 5.616986 4.067420 16 O 5.381143 3.852591 6.168558 4.943070 3.379692 17 O 5.903539 5.745260 7.421504 6.732760 4.909144 18 H 4.917159 1.799524 5.560545 3.717861 1.080707 19 H 4.047432 5.102516 5.938241 5.612961 4.022195 11 12 13 14 15 11 C 0.000000 12 H 2.639043 0.000000 13 H 4.573006 2.493389 0.000000 14 H 1.080277 3.719287 5.560526 0.000000 15 S 3.358857 4.514982 5.926848 3.409293 0.000000 16 O 3.787602 5.220388 6.263378 3.621539 1.407347 17 O 3.469354 4.761252 6.616193 3.430211 1.407963 18 H 2.704200 4.922500 6.000302 2.094289 3.797983 19 H 1.080260 2.443469 4.768974 1.797285 3.667200 16 17 18 19 16 O 0.000000 17 O 2.619245 0.000000 18 H 3.183297 4.406909 0.000000 19 H 4.417871 3.419124 3.725217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705078 0.5581944 0.5108104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690382342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585396422E-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=1.74D-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=6.67D-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 0.000023732 -0.000040340 -0.000008198 2 6 0.000080129 -0.000034791 0.000019846 3 6 0.000088180 -0.000002509 0.000050488 4 6 0.000067165 -0.000004927 0.000100912 5 6 0.000008395 -0.000001493 0.000033370 6 6 -0.000018634 -0.000030709 -0.000014928 7 1 0.000008991 0.000000377 0.000000774 8 1 0.000000071 -0.000005305 -0.000001919 9 1 0.000009065 -0.000005099 0.000002263 10 6 0.000101211 0.000017235 0.000034314 11 6 0.000156995 0.000032466 0.000169627 12 1 -0.000001997 0.000002324 0.000002873 13 1 -0.000009030 0.000000345 -0.000002237 14 1 0.000021680 0.000000585 0.000016383 15 16 -0.000399346 0.000092838 -0.000255359 16 8 -0.000372771 0.000052118 -0.000011066 17 8 0.000213344 -0.000080016 -0.000158622 18 1 0.000009804 0.000003226 0.000003776 19 1 0.000013016 0.000003676 0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399346 RMS 0.000098950 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 = 0.038038046 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.30979 # 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 3.151954 0.187963 -0.623878 2 6 0 2.446417 1.158979 -0.012990 3 6 0 1.217886 0.874630 0.748577 4 6 0 0.815846 -0.550922 0.881045 5 6 0 1.624560 -1.546264 0.155722 6 6 0 2.721658 -1.203085 -0.546222 7 1 0 0.783657 2.922355 1.182011 8 1 0 4.057197 0.400764 -1.189633 9 1 0 2.753663 2.204068 -0.062405 10 6 0 0.505913 1.882726 1.279337 11 6 0 -0.231515 -0.944948 1.624784 12 1 0 1.294832 -2.582683 0.227192 13 1 0 3.323176 -1.941875 -1.073780 14 1 0 -0.849244 -0.270494 2.199690 15 16 0 -2.313729 -0.099587 -0.908105 16 8 0 -2.060908 1.284201 -0.868497 17 8 0 -3.162989 -1.010996 -0.252225 18 1 0 -0.411510 1.745515 1.833789 19 1 0 -0.535397 -1.976381 1.728557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468960 1.473135 0.000000 4 C 2.875438 2.526227 1.487073 0.000000 5 C 2.438904 2.832358 2.525389 1.473369 0.000000 6 C 1.458149 2.437097 2.873106 2.468710 1.346894 7 H 4.043138 2.702275 2.137661 3.486441 4.661431 8 H 1.088499 2.134009 3.470289 3.962294 3.393910 9 H 2.130391 1.090437 2.187169 3.497886 3.922683 10 C 3.673687 2.441203 1.343453 2.485426 3.777811 11 C 4.217562 3.778906 2.485833 1.343640 2.442281 12 H 3.442339 3.922228 3.497253 2.187465 1.089951 13 H 2.183561 3.392533 3.960547 3.470273 2.133888 14 H 4.918567 4.219091 2.773096 2.142426 3.453274 15 S 5.480616 5.004419 4.020696 3.633042 4.328363 16 O 5.332495 4.589504 3.678745 3.834617 4.758491 17 O 6.438488 6.019257 4.873320 4.162582 4.834621 18 H 4.600474 3.452876 2.142674 2.772678 4.218684 19 H 4.880050 4.664191 3.487496 2.139174 2.706330 6 7 8 9 10 6 C 0.000000 7 H 4.874617 0.000000 8 H 2.184027 4.764366 0.000000 9 H 3.441482 2.438325 2.494344 0.000000 10 C 4.214786 1.080482 4.572051 2.637406 0.000000 11 C 3.674389 4.022767 5.303295 4.655555 2.942597 12 H 2.130092 5.610563 4.305695 5.012489 4.655028 13 H 1.089013 5.932830 2.457674 4.305353 5.301104 14 H 4.600120 3.727777 6.000939 4.921531 2.705524 15 S 5.167571 4.805676 6.396742 5.630319 4.082261 16 O 5.400314 3.870360 6.189896 4.967498 3.400000 17 O 5.895117 5.753633 7.416393 6.736426 4.917332 18 H 4.916852 1.799497 5.560466 3.718082 1.080698 19 H 4.047346 5.102571 5.937893 5.612630 4.022293 11 12 13 14 15 11 C 0.000000 12 H 2.639162 0.000000 13 H 4.572957 2.493460 0.000000 14 H 1.080275 3.719413 5.560415 0.000000 15 S 3.386115 4.525083 5.932636 3.439813 0.000000 16 O 3.812117 5.235868 6.279974 3.646776 1.407252 17 O 3.481532 4.751022 6.603925 3.451615 1.407866 18 H 2.704564 4.921997 5.999889 2.095181 3.813243 19 H 1.080263 2.443652 4.768948 1.797365 3.692804 16 17 18 19 16 O 0.000000 17 O 2.619599 0.000000 18 H 3.199324 4.418194 0.000000 19 H 4.438836 3.429242 3.725444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629833 0.5557801 0.5090353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091034216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034721162E-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 0.000022320 -0.000039438 -0.000006993 2 6 0.000074208 -0.000033751 0.000017227 3 6 0.000080723 -0.000003083 0.000044907 4 6 0.000061308 -0.000005814 0.000095355 5 6 0.000008068 -0.000002392 0.000032890 6 6 -0.000017309 -0.000030322 -0.000011756 7 1 0.000008010 0.000000162 0.000000042 8 1 0.000000087 -0.000005154 -0.000001659 9 1 0.000008368 -0.000004901 0.000001932 10 6 0.000091248 0.000015618 0.000025827 11 6 0.000148946 0.000030735 0.000157744 12 1 -0.000001826 0.000002146 0.000002907 13 1 -0.000008455 0.000000236 -0.000001724 14 1 0.000020698 0.000000388 0.000014961 15 16 -0.000371348 0.000092523 -0.000227116 16 8 -0.000359991 0.000043586 -0.000002707 17 8 0.000213615 -0.000067153 -0.000161347 18 1 0.000008834 0.000003013 0.000002902 19 1 0.000012495 0.000003600 0.000016610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371348 RMS 0.000093417 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 = 0.041206556 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.57907 # 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 3.153886 0.184811 -0.624580 2 6 0 2.451640 1.156887 -0.011592 3 6 0 1.223714 0.874580 0.751745 4 6 0 0.821277 -0.550576 0.887264 5 6 0 1.625229 -1.546916 0.158012 6 6 0 2.720723 -1.205384 -0.547221 7 1 0 0.790613 2.923251 1.181772 8 1 0 4.058548 0.396071 -1.191847 9 1 0 2.761094 2.201324 -0.060661 10 6 0 0.512461 1.883934 1.281028 11 6 0 -0.221879 -0.943360 1.637473 12 1 0 1.293396 -2.582672 0.229464 13 1 0 3.318837 -1.944867 -1.077635 14 1 0 -0.836073 -0.267940 2.215024 15 16 0 -2.321983 -0.095791 -0.915808 16 8 0 -2.080087 1.289626 -0.868626 17 8 0 -3.155537 -1.020025 -0.257926 18 1 0 -0.404653 1.748090 1.836311 19 1 0 -0.526192 -1.974467 1.743263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468930 1.473154 0.000000 4 C 2.875331 2.526154 1.487074 0.000000 5 C 2.438877 2.832362 2.525346 1.473377 0.000000 6 C 1.458169 2.437135 2.873082 2.468687 1.346888 7 H 4.043145 2.702438 2.137652 3.486424 4.661230 8 H 1.088501 2.134009 3.470274 3.962166 3.393871 9 H 2.130402 1.090421 2.187189 3.497771 3.922666 10 C 3.673619 2.441286 1.343434 2.485408 3.777584 11 C 4.217279 3.778645 2.485791 1.343603 2.442313 12 H 3.442350 3.922236 3.497173 2.187467 1.089958 13 H 2.183574 3.392544 3.960486 3.470257 2.133893 14 H 4.918141 4.218650 2.772951 2.142344 3.453271 15 S 5.490783 5.017399 4.036622 3.652121 4.340431 16 O 5.354871 4.613966 3.703102 3.858420 4.778003 17 O 6.433886 6.019973 4.877171 4.164961 4.827664 18 H 4.600328 3.452923 2.142634 2.772627 4.218314 19 H 4.879768 4.663944 3.487455 2.139129 2.706368 6 7 8 9 10 6 C 0.000000 7 H 4.874462 0.000000 8 H 2.184027 4.764463 0.000000 9 H 3.441516 2.438774 2.494375 0.000000 10 C 4.214594 1.080464 4.572042 2.637653 0.000000 11 C 3.674297 4.022871 5.302941 4.655194 2.942771 12 H 2.130123 5.610247 4.305705 5.012477 4.654697 13 H 1.088997 5.932572 2.457683 4.305370 5.300825 14 H 4.599957 3.727924 6.000416 4.920937 2.705819 15 S 5.176480 4.816920 6.405412 5.643199 4.096275 16 O 5.419977 3.887645 6.211743 4.992098 3.419871 17 O 5.886297 5.761447 7.410841 6.739624 4.924994 18 H 4.916524 1.799468 5.560383 3.718317 1.080690 19 H 4.047254 5.102636 5.937521 5.612274 4.022402 11 12 13 14 15 11 C 0.000000 12 H 2.639298 0.000000 13 H 4.572910 2.493534 0.000000 14 H 1.080274 3.719552 5.560303 0.000000 15 S 3.412925 4.535107 5.938361 3.469823 0.000000 16 O 3.836625 5.251750 6.297143 3.671849 1.407167 17 O 3.493532 4.740509 6.591266 3.472899 1.407776 18 H 2.704967 4.921466 5.999449 2.096169 3.827560 19 H 1.080268 2.443850 4.768919 1.797448 3.718191 16 17 18 19 16 O 0.000000 17 O 2.619931 0.000000 18 H 3.214647 4.428957 0.000000 19 H 4.459916 3.439356 3.725702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556987 0.5534394 0.5072838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556505065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457915946E-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 0.000021159 -0.000038655 -0.000005705 2 6 0.000068745 -0.000032681 0.000014792 3 6 0.000073702 -0.000003312 0.000039577 4 6 0.000055529 -0.000006158 0.000089292 5 6 0.000007486 -0.000003133 0.000032154 6 6 -0.000015974 -0.000029933 -0.000008685 7 1 0.000007162 -0.000000039 -0.000000577 8 1 0.000000124 -0.000005032 -0.000001393 9 1 0.000007728 -0.000004722 0.000001621 10 6 0.000082387 0.000014291 0.000018230 11 6 0.000139846 0.000029501 0.000145328 12 1 -0.000001692 0.000001999 0.000002911 13 1 -0.000007866 0.000000099 -0.000001239 14 1 0.000019582 0.000000280 0.000013520 15 16 -0.000343132 0.000092189 -0.000198835 16 8 -0.000347876 0.000033619 0.000005271 17 8 0.000213263 -0.000054730 -0.000163815 18 1 0.000007979 0.000002840 0.000002110 19 1 0.000011846 0.000003578 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347876 RMS 0.000088042 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 = 0.044766125 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84835 # 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 3.155835 0.181539 -0.625206 2 6 0 2.456795 1.154717 -0.010309 3 6 0 1.229397 0.874498 0.754680 4 6 0 0.826607 -0.550254 0.893364 5 6 0 1.625875 -1.547640 0.160390 6 6 0 2.719826 -1.207798 -0.548038 7 1 0 0.797264 2.924146 1.180972 8 1 0 4.059971 0.391217 -1.193901 9 1 0 2.768438 2.198499 -0.059110 10 6 0 0.518744 1.885140 1.282258 11 6 0 -0.212382 -0.941742 1.649945 12 1 0 1.291947 -2.582726 0.231897 13 1 0 3.314602 -1.948007 -1.081152 14 1 0 -0.823052 -0.265327 2.230058 15 16 0 -2.329943 -0.091861 -0.923203 16 8 0 -2.099720 1.295183 -0.868279 17 8 0 -3.147655 -1.029123 -0.264051 18 1 0 -0.398127 1.750700 1.838271 19 1 0 -0.517095 -1.972521 1.757826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873049 2.468660 1.346883 7 H 4.043146 2.702605 2.137644 3.486407 4.661014 8 H 1.088504 2.134009 3.470256 3.962031 3.393833 9 H 2.130415 1.090405 2.187208 3.497650 3.922651 10 C 3.673545 2.441371 1.343416 2.485390 3.777342 11 C 4.216984 3.778371 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497086 2.187469 1.089965 13 H 2.183589 3.392556 3.960416 3.470237 2.133898 14 H 4.917699 4.218195 2.772813 2.142268 3.453273 15 S 5.500665 5.029930 4.051918 3.670675 4.352237 16 O 5.377746 4.638715 3.727465 3.882321 4.797902 17 O 6.428851 6.020250 4.880591 4.166976 4.820332 18 H 4.600177 3.452973 2.142599 2.772582 4.217928 19 H 4.879470 4.663683 3.487413 2.139082 2.706407 6 7 8 9 10 6 C 0.000000 7 H 4.874288 0.000000 8 H 2.184027 4.764558 0.000000 9 H 3.441551 2.439241 2.494409 0.000000 10 C 4.214382 1.080446 4.572031 2.637914 0.000000 11 C 3.674202 4.022985 5.302569 4.654811 2.942958 12 H 2.130156 5.609910 4.305717 5.012467 4.654345 13 H 1.088980 5.932290 2.457694 4.305389 5.300524 14 H 4.599789 3.728102 5.999872 4.920319 2.706151 15 S 5.185194 4.827346 6.413864 5.655608 4.109454 16 O 5.440174 3.904544 6.234179 5.016941 3.439363 17 O 5.877067 5.768779 7.404854 6.742381 4.932188 18 H 4.916179 1.799437 5.560296 3.718563 1.080683 19 H 4.047155 5.102709 5.937127 5.611897 4.022521 11 12 13 14 15 11 C 0.000000 12 H 2.639449 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080271 3.719705 5.560189 0.000000 15 S 3.439107 4.544970 5.943999 3.499125 0.000000 16 O 3.861001 5.268014 6.314941 3.696589 1.407092 17 O 3.505259 4.729663 6.578204 3.493958 1.407692 18 H 2.705404 4.920911 5.998985 2.097242 3.840922 19 H 1.080275 2.444062 4.768888 1.797533 3.743157 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 3.229293 4.439266 0.000000 19 H 4.480962 3.449323 3.725989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486845 0.5511773 0.5055566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091615586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\xylene-SO2 tutorial\xylene-so2_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855593956E-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=9.58D-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 0.000020209 -0.000037975 -0.000004370 2 6 0.000063721 -0.000031590 0.000012548 3 6 0.000067109 -0.000003240 0.000034494 4 6 0.000049893 -0.000006032 0.000082861 5 6 0.000006671 -0.000003718 0.000031191 6 6 -0.000014646 -0.000029521 -0.000005761 7 1 0.000006437 -0.000000217 -0.000001098 8 1 0.000000181 -0.000004933 -0.000001119 9 1 0.000007143 -0.000004561 0.000001338 10 6 0.000074521 0.000013244 0.000011426 11 6 0.000129921 0.000028687 0.000132669 12 1 -0.000001591 0.000001887 0.000002883 13 1 -0.000007267 -0.000000060 -0.000000784 14 1 0.000018354 0.000000245 0.000012084 15 16 -0.000315169 0.000092012 -0.000170921 16 8 -0.000336206 0.000022079 0.000012993 17 8 0.000212405 -0.000042609 -0.000166045 18 1 0.000007227 0.000002703 0.000001393 19 1 0.000011086 0.000003599 0.000014220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336206 RMS 0.000082907 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 = 0.048837154 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.11762 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 -12.11762 2 -0.00952 -11.84835 3 -0.00948 -11.57907 4 -0.00943 -11.30979 5 -0.00938 -11.04051 6 -0.00933 -10.77123 7 -0.00928 -10.50195 8 -0.00922 -10.23267 9 -0.00917 -9.96339 10 -0.00910 -9.69411 11 -0.00904 -9.42483 12 -0.00897 -9.15556 13 -0.00890 -8.88628 14 -0.00882 -8.61699 15 -0.00874 -8.34771 16 -0.00865 -8.07842 17 -0.00856 -7.80913 18 -0.00846 -7.53983 19 -0.00835 -7.27053 20 -0.00823 -7.00123 21 -0.00811 -6.73193 22 -0.00798 -6.46263 23 -0.00784 -6.19333 24 -0.00768 -5.92403 25 -0.00752 -5.65473 26 -0.00734 -5.38543 27 -0.00716 -5.11613 28 -0.00695 -4.84683 29 -0.00673 -4.57754 30 -0.00649 -4.30825 31 -0.00623 -4.03895 32 -0.00595 -3.76966 33 -0.00564 -3.50037 34 -0.00531 -3.23109 35 -0.00494 -2.96181 36 -0.00454 -2.69253 37 -0.00411 -2.42325 38 -0.00365 -2.15398 39 -0.00315 -1.88471 40 -0.00262 -1.61544 41 -0.00207 -1.34618 42 -0.00151 -1.07692 43 -0.00098 -0.80766 44 -0.00050 -0.53842 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26922 48 -0.00092 0.53839 49 -0.00239 0.80760 50 -0.00480 1.07685 51 -0.00831 1.34611 52 -0.01289 1.61539 53 -0.01838 1.88467 54 -0.02450 2.15395 55 -0.03094 2.42323 56 -0.03738 2.69249 57 -0.04350 2.96173 58 -0.04902 3.23089 59 -0.05370 3.49983 60 -0.05744 3.76833 61 -0.06032 4.03642 62 -0.06255 4.30462 63 -0.06427 4.57287 64 -0.06564 4.84115 65 -0.06675 5.10974 66 -0.06768 5.37858 67 -0.06846 5.64753 68 -0.06912 5.91647 69 -0.06967 6.18535 70 -0.07015 6.45420 71 -0.07056 6.72306 72 -0.07093 6.99200 73 -0.07126 7.26104 74 -0.07156 7.53016 75 -0.07184 7.79932 76 -0.07210 8.06852 77 -0.07234 8.33774 78 -0.07257 8.60697 79 -0.07278 8.87621 80 -0.07299 9.14545 81 -0.07318 9.41471 82 -0.07336 9.68398 83 -0.07353 9.95325 84 -0.07370 10.22253 85 -0.07385 10.49182 86 -0.07400 10.76111 87 -0.07414 11.03041 88 -0.07427 11.29971 89 -0.07439 11.56900 90 -0.07450 11.83830 91 -0.07460 12.10760 92 -0.07470 12.37691 93 -0.07479 12.64621 94 -0.07487 12.91551 95 -0.07494 13.18481 96 -0.07500 13.45411 97 -0.07506 13.72341 98 -0.07510 13.99271 99 -0.07514 14.26201 -------------------------------------------------------------------------- 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 3.155835 0.181539 -0.625206 2 6 0 2.456795 1.154717 -0.010309 3 6 0 1.229397 0.874498 0.754680 4 6 0 0.826607 -0.550254 0.893364 5 6 0 1.625875 -1.547640 0.160390 6 6 0 2.719826 -1.207798 -0.548038 7 1 0 0.797264 2.924146 1.180972 8 1 0 4.059971 0.391217 -1.193901 9 1 0 2.768438 2.198499 -0.059110 10 6 0 0.518744 1.885140 1.282258 11 6 0 -0.212382 -0.941742 1.649945 12 1 0 1.291947 -2.582726 0.231897 13 1 0 3.314602 -1.948007 -1.081152 14 1 0 -0.823052 -0.265327 2.230058 15 16 0 -2.329943 -0.091861 -0.923203 16 8 0 -2.099720 1.295183 -0.868279 17 8 0 -3.147655 -1.029123 -0.264051 18 1 0 -0.398127 1.750700 1.838271 19 1 0 -0.517095 -1.972521 1.757826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873049 2.468660 1.346883 7 H 4.043146 2.702605 2.137644 3.486407 4.661014 8 H 1.088504 2.134009 3.470256 3.962031 3.393833 9 H 2.130415 1.090405 2.187208 3.497650 3.922651 10 C 3.673545 2.441371 1.343416 2.485390 3.777342 11 C 4.216984 3.778371 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497086 2.187469 1.089965 13 H 2.183589 3.392556 3.960416 3.470237 2.133898 14 H 4.917699 4.218195 2.772813 2.142268 3.453273 15 S 5.500665 5.029930 4.051918 3.670675 4.352237 16 O 5.377746 4.638715 3.727465 3.882321 4.797902 17 O 6.428851 6.020250 4.880591 4.166976 4.820332 18 H 4.600177 3.452973 2.142599 2.772582 4.217928 19 H 4.879470 4.663683 3.487413 2.139082 2.706407 6 7 8 9 10 6 C 0.000000 7 H 4.874288 0.000000 8 H 2.184027 4.764558 0.000000 9 H 3.441551 2.439241 2.494409 0.000000 10 C 4.214382 1.080446 4.572031 2.637914 0.000000 11 C 3.674202 4.022985 5.302569 4.654811 2.942958 12 H 2.130156 5.609910 4.305717 5.012467 4.654345 13 H 1.088980 5.932290 2.457694 4.305389 5.300524 14 H 4.599789 3.728102 5.999872 4.920319 2.706151 15 S 5.185194 4.827346 6.413864 5.655608 4.109454 16 O 5.440174 3.904544 6.234179 5.016941 3.439363 17 O 5.877067 5.768779 7.404854 6.742381 4.932188 18 H 4.916179 1.799437 5.560296 3.718563 1.080683 19 H 4.047155 5.102709 5.937127 5.611897 4.022521 11 12 13 14 15 11 C 0.000000 12 H 2.639449 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080271 3.719705 5.560189 0.000000 15 S 3.439107 4.544970 5.943999 3.499125 0.000000 16 O 3.861001 5.268014 6.314941 3.696589 1.407092 17 O 3.505259 4.729663 6.578204 3.493958 1.407692 18 H 2.705404 4.920911 5.998985 2.097242 3.840922 19 H 1.080275 2.444062 4.768888 1.797533 3.743157 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 3.229293 4.439266 0.000000 19 H 4.480962 3.449323 3.725989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486845 0.5511773 0.5055566 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -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 -0.52335 -0.50564 -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 4.155891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968035 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123516 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 0.842796 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849363 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847520 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 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838013 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854293 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570556 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576602 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840998 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 0.837127 Mulliken charges: 1 1 C -0.155891 2 C -0.149573 3 C 0.031965 4 C 0.069110 5 C -0.188133 6 C -0.123516 7 H 0.157204 8 H 0.148142 9 H 0.150637 10 C -0.330069 11 C -0.389935 12 H 0.152480 13 H 0.145166 14 H 0.161987 15 S 1.145707 16 O -0.570556 17 O -0.576602 18 H 0.159002 19 H 0.162873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001064 3 C 0.031965 4 C 0.069110 5 C -0.035652 6 C 0.021650 10 C -0.013863 11 C -0.065075 15 S 1.145707 16 O -0.570556 17 O -0.576602 APT charges: 1 1 C -0.155891 2 C -0.149573 3 C 0.031965 4 C 0.069110 5 C -0.188133 6 C -0.123516 7 H 0.157204 8 H 0.148142 9 H 0.150637 10 C -0.330069 11 C -0.389935 12 H 0.152480 13 H 0.145166 14 H 0.161987 15 S 1.145707 16 O -0.570556 17 O -0.576602 18 H 0.159002 19 H 0.162873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001064 3 C 0.031965 4 C 0.069110 5 C -0.035652 6 C 0.021650 10 C -0.013863 11 C -0.065075 15 S 1.145707 16 O -0.570556 17 O -0.576602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1586 Z= -1.4935 Tot= 1.9092 N-N= 3.220091615586D+02 E-N=-5.727543167650D+02 KE=-3.406294780964D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.843 114.518 -39.663 -1.435 43.584 This type of calculation cannot be archived. SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 1 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:59:21 2017.