Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7656. 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 26-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 0.65604 -0.72992 -0.64527 C 0.65605 0.72993 -0.64526 C 1.80165 1.41358 -0.05878 C 2.85283 0.72398 0.44645 C 2.85283 -0.724 0.44644 C 1.80164 -1.41358 -0.05879 H 1.78391 2.50332 -0.05894 H 3.71958 1.23181 0.86827 H 3.71957 -1.23184 0.86826 H 1.78389 -2.50333 -0.05895 S -1.81077 -0.00001 0.37047 O -3.12575 0. -0.18044 O -1.42181 0.00001 1.74025 C -0.48517 1.41321 -0.99083 H -0.60157 2.46557 -0.75833 H -1.17755 1.09228 -1.76333 C -0.48518 -1.41319 -0.99083 H -0.60159 -2.46555 -0.75835 H -1.17755 -1.09225 -1.76335 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 = 100 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 0.656043 -0.729918 -0.645267 2 6 0 0.656048 0.729926 -0.645264 3 6 0 1.801647 1.413577 -0.058780 4 6 0 2.852833 0.723983 0.446447 5 6 0 2.852827 -0.724000 0.446443 6 6 0 1.801636 -1.413583 -0.058789 7 1 0 1.783911 2.503324 -0.058936 8 1 0 3.719584 1.231814 0.868271 9 1 0 3.719574 -1.231841 0.868263 10 1 0 1.783890 -2.503330 -0.058950 11 16 0 -1.810772 -0.000005 0.370467 12 8 0 -3.125749 -0.000002 -0.180440 13 8 0 -1.421809 0.000005 1.740245 14 6 0 -0.485165 1.413211 -0.990828 15 1 0 -0.601569 2.465569 -0.758328 16 1 0 -1.177551 1.092279 -1.763330 17 6 0 -0.485181 -1.413190 -0.990832 18 1 0 -0.601591 -2.465551 -0.758345 19 1 0 -1.177551 -1.092249 -1.763347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500189 1.457305 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453105 2.851590 2.435049 1.447983 0.000000 6 C 1.457305 2.500191 2.827160 2.435050 1.354912 7 H 3.474151 2.181925 1.089891 2.136366 3.437093 8 H 3.940111 3.453684 2.137977 1.089534 2.180462 9 H 3.453682 3.940112 3.396482 2.180462 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136367 11 S 2.765803 2.765811 3.902824 4.720079 4.720074 12 O 3.879535 3.879542 5.127596 6.054798 6.054794 13 O 3.246679 3.246679 3.952891 4.524447 4.524447 14 C 2.452503 1.374285 2.469458 3.699057 4.216113 15 H 3.435914 2.146355 2.715051 4.051851 4.853625 16 H 2.816475 2.177948 3.447368 4.611155 4.942258 17 C 1.374288 2.452502 3.753520 4.216114 3.699059 18 H 2.146358 3.435916 4.616555 4.853627 4.051854 19 H 2.177947 2.816472 4.249745 4.942255 4.611152 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396482 2.494650 0.000000 9 H 2.137976 4.307894 2.463655 0.000000 10 H 1.089891 5.006654 4.307894 2.494650 0.000000 11 S 3.902814 4.401453 5.687708 5.687701 4.401435 12 O 5.127586 5.512365 7.033900 7.033893 5.512347 13 O 3.952892 4.447505 5.358322 5.358322 4.447504 14 C 3.753521 2.684302 4.600986 5.303994 4.621288 15 H 4.616554 2.486180 4.779157 5.915143 5.556033 16 H 4.249748 3.696791 5.561180 6.025666 4.960186 17 C 2.469461 4.621287 5.303995 4.600988 2.684305 18 H 2.715053 5.556034 5.915145 4.779159 2.486182 19 H 3.447365 4.960183 6.025663 5.561177 3.696789 11 12 13 14 15 11 S 0.000000 12 O 1.425715 0.000000 13 O 1.423933 2.567575 0.000000 14 C 2.368024 3.102674 3.214532 0.000000 15 H 2.969075 3.575539 3.604812 1.084003 0.000000 16 H 2.479343 2.737534 3.678011 1.085889 1.796583 17 C 2.367999 3.102650 3.214525 2.826401 3.887464 18 H 2.969049 3.575511 3.604813 3.887467 4.931120 19 H 2.479340 2.737531 3.678021 2.711736 3.741642 16 17 18 19 16 H 0.000000 17 C 2.711735 0.000000 18 H 3.741641 1.084004 0.000000 19 H 2.184528 1.085891 1.796585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052907 0.7011236 0.6546395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7120618169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173758658E-02 A.U. after 22 cycles NFock= 21 Conv=0.44D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172169 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659604 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672874 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643907 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412633 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412631 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051204 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 S 1.340396 12 O -0.672874 13 O -0.643907 14 C -0.412633 15 H 0.165885 16 H 0.175703 17 C -0.412631 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051204 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 11 S 1.340396 12 O -0.672874 13 O -0.643907 14 C -0.071046 17 C -0.071044 APT charges: 1 1 C 0.051204 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 S 1.340396 12 O -0.672874 13 O -0.643907 14 C -0.412633 15 H 0.165885 16 H 0.175703 17 C -0.412631 18 H 0.165884 19 H 0.175703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051204 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 11 S 1.340396 12 O -0.672874 13 O -0.643907 14 C -0.071046 17 C -0.071044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377120618169D+02 E-N=-6.035230270040D+02 KE=-3.434125904254D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.069 0.000 83.335 27.280 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004896 -0.000003860 -0.000002212 2 6 -0.000003225 0.000002714 -0.000001543 3 6 0.000001829 0.000000359 0.000001205 4 6 -0.000000760 0.000002087 -0.000000097 5 6 -0.000000549 -0.000002301 -0.000000337 6 6 0.000001361 -0.000000068 0.000001525 7 1 0.000000045 0.000000096 -0.000000021 8 1 -0.000000100 -0.000000027 -0.000000122 9 1 -0.000000052 0.000000074 -0.000000053 10 1 0.000000101 0.000000055 -0.000000121 11 16 -0.000003469 0.000000711 0.000002890 12 8 -0.000000332 -0.000000117 0.000000048 13 8 -0.000000046 -0.000000305 0.000000832 14 6 0.000004647 -0.000000147 -0.000001809 15 1 -0.000000190 0.000000217 0.000000337 16 1 -0.000000400 -0.000000059 0.000000403 17 6 0.000006869 0.000000365 -0.000002645 18 1 -0.000000358 0.000000293 0.000000639 19 1 -0.000000473 -0.000000088 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006869 RMS 0.000001813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701727 -0.727119 -0.663488 2 6 0 0.701732 0.727127 -0.663485 3 6 0 1.843979 1.412898 -0.080259 4 6 0 2.896773 0.722797 0.426033 5 6 0 2.896767 -0.722814 0.426029 6 6 0 1.843968 -1.412904 -0.080268 7 1 0 1.826520 2.502513 -0.080266 8 1 0 3.762678 1.232221 0.847601 9 1 0 3.762668 -1.232248 0.847593 10 1 0 1.826499 -2.502519 -0.080280 11 16 0 -1.758982 -0.000005 0.341447 12 8 0 -3.080201 -0.000002 -0.198857 13 8 0 -1.379317 0.000005 1.716058 14 6 0 -0.453937 1.404521 -0.998321 15 1 0 -0.572234 2.455235 -0.758535 16 1 0 -1.125758 1.095247 -1.794431 17 6 0 -0.453954 -1.404500 -0.998324 18 1 0 -0.572256 -2.455217 -0.758552 19 1 0 -1.125758 -1.095217 -1.794448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454246 0.000000 3 C 2.494909 1.454360 0.000000 4 C 2.847375 2.450567 1.356815 0.000000 5 C 2.450565 2.847376 2.434329 1.445611 0.000000 6 C 1.454360 2.494911 2.825802 2.434329 1.356815 7 H 3.469270 2.181121 1.089755 2.137561 3.435767 8 H 3.935965 3.450781 2.138919 1.089506 2.179377 9 H 3.450780 3.935967 3.396921 2.179377 1.089505 10 H 2.181121 3.469271 3.915456 3.435768 2.137562 11 S 2.755663 2.755671 3.893002 4.712288 4.712283 12 O 3.879118 3.879125 5.124247 6.052863 6.052858 13 O 3.243716 3.243716 3.951286 4.524549 4.524549 14 C 2.447767 1.380778 2.474536 3.704159 4.216817 15 H 3.429197 2.149042 2.717464 4.054449 4.851511 16 H 2.817757 2.180429 3.443636 4.609766 4.941306 17 C 1.380781 2.447766 3.749809 4.216818 3.704161 18 H 2.149044 3.429198 4.610921 4.851513 4.054451 19 H 2.180428 2.817753 4.248344 4.941303 4.609763 6 7 8 9 10 6 C 0.000000 7 H 3.915456 0.000000 8 H 3.396921 2.494651 0.000000 9 H 2.138918 4.307903 2.464469 0.000000 10 H 1.089755 5.005032 4.307903 2.494651 0.000000 11 S 3.892991 4.392752 5.680079 5.680073 4.392734 12 O 5.124237 5.509316 7.031247 7.031240 5.509298 13 O 3.951287 4.445978 5.358422 5.358422 4.445977 14 C 3.749810 2.692378 4.606187 5.304687 4.616075 15 H 4.610920 2.493252 4.781934 5.913421 5.549169 16 H 4.248347 3.692521 5.558408 6.024469 4.959643 17 C 2.474539 4.616074 5.304688 4.606189 2.692381 18 H 2.717467 5.549170 5.913423 4.781937 2.493254 19 H 3.443634 4.959640 6.024466 5.558405 3.692519 11 12 13 14 15 11 S 0.000000 12 O 1.427427 0.000000 13 O 1.426079 2.561231 0.000000 14 C 2.338977 3.083681 3.193250 0.000000 15 H 2.940499 3.554058 3.578149 1.084201 0.000000 16 H 2.482443 2.750504 3.686107 1.086640 1.796953 17 C 2.338952 3.083657 3.193243 2.809021 3.868985 18 H 2.940474 3.554030 3.578150 3.868988 4.910452 19 H 2.482440 2.750500 3.686116 2.708108 3.739681 16 17 18 19 16 H 0.000000 17 C 2.708106 0.000000 18 H 3.739680 1.084202 0.000000 19 H 2.190464 1.086642 1.796955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207468 0.7029772 0.6560926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0029698536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.082135 0.000000 -0.037860 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.369966735838E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.90D-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 0.001043231 0.000968648 0.000636371 2 6 0.001044897 -0.000969805 0.000637022 3 6 -0.000521384 -0.000139123 -0.000492039 4 6 0.000230383 -0.000525362 -0.000002936 5 6 0.000230603 0.000525143 -0.000003175 6 6 -0.000521843 0.000139421 -0.000491723 7 1 -0.000018191 -0.000016554 -0.000015562 8 1 -0.000015074 0.000004612 -0.000004605 9 1 -0.000015026 -0.000004564 -0.000004537 10 1 -0.000018133 0.000016703 -0.000015662 11 16 0.005025643 0.000000790 -0.005393098 12 8 0.000666592 -0.000000133 0.000507261 13 8 -0.000315820 -0.000000353 -0.001238043 14 6 -0.003550474 -0.002004664 0.002772979 15 1 -0.000221571 -0.000202542 0.000294841 16 1 0.000363126 0.000212196 -0.000127575 17 6 -0.003548276 0.002004892 0.002772225 18 1 -0.000221730 0.000203040 0.000295139 19 1 0.000363048 -0.000212347 -0.000126882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393098 RMS 0.001405649 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 = 0.000004813 at pt 43 Maximum DWI gradient std dev = 0.055020985 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704692 -0.723803 -0.661239 2 6 0 0.704698 0.723810 -0.661235 3 6 0 1.842513 1.412143 -0.081965 4 6 0 2.897387 0.721181 0.425864 5 6 0 2.897381 -0.721198 0.425860 6 6 0 1.842501 -1.412148 -0.081974 7 1 0 1.825543 2.501592 -0.081216 8 1 0 3.762018 1.232668 0.847428 9 1 0 3.762009 -1.232695 0.847420 10 1 0 1.825522 -2.501598 -0.081231 11 16 0 -1.751038 -0.000003 0.332920 12 8 0 -3.078199 -0.000002 -0.197253 13 8 0 -1.380346 0.000004 1.712304 14 6 0 -0.467056 1.395685 -0.986113 15 1 0 -0.584122 2.445668 -0.741870 16 1 0 -1.114942 1.100684 -1.807488 17 6 0 -0.467069 -1.395666 -0.986118 18 1 0 -0.584142 -2.445649 -0.741883 19 1 0 -1.114946 -1.100657 -1.807499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447613 0.000000 3 C 2.488465 1.450510 0.000000 4 C 2.842126 2.447382 1.359441 0.000000 5 C 2.447382 2.842127 2.433470 1.442378 0.000000 6 C 1.450509 2.488466 2.824292 2.433470 1.359441 7 H 3.463511 2.180189 1.089582 2.139123 3.433998 8 H 3.930788 3.447058 2.140207 1.089460 2.177822 9 H 3.447058 3.930789 3.397556 2.177822 1.089460 10 H 2.180189 3.463511 3.913778 3.433998 2.139123 11 S 2.746425 2.746432 3.883284 4.704955 4.704951 12 O 3.879361 3.879368 5.120630 6.051117 6.051112 13 O 3.241140 3.241140 3.949729 4.524823 4.524823 14 C 2.443515 1.389233 2.480294 3.710540 4.218329 15 H 3.422439 2.152290 2.718861 4.056891 4.849071 16 H 2.820232 2.183350 3.438165 4.607675 4.940226 17 C 1.389234 2.443515 3.746392 4.218329 3.710541 18 H 2.152291 3.422439 4.605074 4.849072 4.056891 19 H 2.183350 2.820231 4.247139 4.940225 4.607674 6 7 8 9 10 6 C 0.000000 7 H 3.913778 0.000000 8 H 3.397556 2.494491 0.000000 9 H 2.140207 4.307803 2.465363 0.000000 10 H 1.089582 5.003190 4.307803 2.494492 0.000000 11 S 3.883274 4.384224 5.672565 5.672559 4.384208 12 O 5.120619 5.506190 7.028472 7.028465 5.506172 13 O 3.949728 4.444365 5.358300 5.358300 4.444364 14 C 3.746392 2.701458 4.612322 5.306148 4.611240 15 H 4.605074 2.499214 4.783949 5.911433 5.542406 16 H 4.247140 3.686328 5.554345 6.023109 4.960113 17 C 2.480295 4.611240 5.306148 4.612322 2.701459 18 H 2.718861 5.542406 5.911433 4.783950 2.499215 19 H 3.438162 4.960113 6.023108 5.554342 3.686325 11 12 13 14 15 11 S 0.000000 12 O 1.429140 0.000000 13 O 1.428325 2.555213 0.000000 14 C 2.310066 3.064036 3.172298 0.000000 15 H 2.915163 3.535298 3.555027 1.084353 0.000000 16 H 2.489474 2.767444 3.697414 1.086941 1.796189 17 C 2.310046 3.064015 3.172294 2.791351 3.850870 18 H 2.915139 3.535270 3.555024 3.850871 4.891317 19 H 2.489467 2.767435 3.697418 2.706688 3.740823 16 17 18 19 16 H 0.000000 17 C 2.706686 0.000000 18 H 3.740821 1.084353 0.000000 19 H 2.201340 1.086942 1.796189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360176 0.7046842 0.6575041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2773324151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000057 0.000000 0.000047 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.263504631050E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002109053 0.001976832 0.001448366 2 6 0.002109080 -0.001976963 0.001448444 3 6 -0.001057483 -0.000385627 -0.001120392 4 6 0.000484690 -0.001130026 -0.000036302 5 6 0.000484722 0.001130021 -0.000036305 6 6 -0.001057459 0.000385641 -0.001120347 7 1 -0.000045951 -0.000042710 -0.000039215 8 1 -0.000036011 0.000017590 -0.000004040 9 1 -0.000036007 -0.000017588 -0.000004039 10 1 -0.000045947 0.000042711 -0.000039212 11 16 0.011919140 0.000000879 -0.012771038 12 8 0.001570405 -0.000000084 0.001177292 13 8 -0.000749535 -0.000000315 -0.002868650 14 6 -0.008001710 -0.004964763 0.006704328 15 1 -0.000536798 -0.000453738 0.000726251 16 1 0.000713973 0.000392778 -0.000447850 17 6 -0.008001302 0.004964437 0.006704352 18 1 -0.000536744 0.000453721 0.000726249 19 1 0.000713882 -0.000392796 -0.000447894 ------------------------------------------------------------------- Cartesian Forces: Max 0.012771038 RMS 0.003292237 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 = 0.000005565 at pt 69 Maximum DWI gradient std dev = 0.025456496 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708096 -0.720443 -0.658746 2 6 0 0.708101 0.720450 -0.658742 3 6 0 1.840868 1.411411 -0.083869 4 6 0 2.898148 0.719302 0.425758 5 6 0 2.898142 -0.719319 0.425754 6 6 0 1.840856 -1.411416 -0.083877 7 1 0 1.824596 2.500683 -0.081998 8 1 0 3.761262 1.233134 0.847435 9 1 0 3.761253 -1.233160 0.847427 10 1 0 1.824576 -2.500688 -0.082013 11 16 0 -1.743273 -0.000003 0.324596 12 8 0 -3.076158 -0.000002 -0.195744 13 8 0 -1.381304 0.000003 1.708623 14 6 0 -0.480598 1.386921 -0.974147 15 1 0 -0.595015 2.436635 -0.726779 16 1 0 -1.102859 1.107466 -1.820760 17 6 0 -0.480611 -1.386902 -0.974153 18 1 0 -0.595035 -2.436617 -0.726792 19 1 0 -1.102863 -1.107439 -1.820771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440892 0.000000 3 C 2.481623 1.446052 0.000000 4 C 2.836431 2.443858 1.362562 0.000000 5 C 2.443858 2.836431 2.432602 1.438621 0.000000 6 C 1.446051 2.481624 2.822827 2.432602 1.362562 7 H 3.457580 2.179088 1.089395 2.140945 3.432015 8 H 3.925158 3.442848 2.141734 1.089404 2.175974 9 H 3.442848 3.925158 3.398374 2.175974 1.089404 10 H 2.179087 3.457580 3.912133 3.432014 2.140945 11 S 2.737737 2.737744 3.873628 4.697917 4.697913 12 O 3.879947 3.879954 5.116810 6.049462 6.049458 13 O 3.238683 3.238684 3.948099 4.525134 4.525133 14 C 2.439970 1.398810 2.486443 3.717710 4.220409 15 H 3.416119 2.155930 2.719916 4.059527 4.846702 16 H 2.823311 2.186240 3.431429 4.604951 4.938823 17 C 1.398811 2.439970 3.743317 4.220409 3.717711 18 H 2.155931 3.416119 4.599380 4.846702 4.059527 19 H 2.186239 2.823311 4.245820 4.938822 4.604949 6 7 8 9 10 6 C 0.000000 7 H 3.912133 0.000000 8 H 3.398374 2.494234 0.000000 9 H 2.141734 4.307674 2.466294 0.000000 10 H 1.089395 5.001371 4.307673 2.494234 0.000000 11 S 3.873619 4.375893 5.665148 5.665142 4.375878 12 O 5.116799 5.503068 7.025608 7.025601 5.503050 13 O 3.948098 4.442692 5.358007 5.358007 4.442691 14 C 3.743317 2.711146 4.619003 5.308131 4.606868 15 H 4.599380 2.504868 4.785783 5.909534 5.536001 16 H 4.245820 3.678905 5.549300 6.021406 4.961037 17 C 2.486443 4.606868 5.308131 4.619004 2.711147 18 H 2.719916 5.536001 5.909534 4.785783 2.504868 19 H 3.431426 4.961038 6.021405 5.549298 3.678902 11 12 13 14 15 11 S 0.000000 12 O 1.430852 0.000000 13 O 1.430578 2.549342 0.000000 14 C 2.281368 3.044077 3.151518 0.000000 15 H 2.891555 3.517851 3.533639 1.084519 0.000000 16 H 2.497833 2.785871 3.709522 1.087225 1.794824 17 C 2.281349 3.044056 3.151514 2.773823 3.833239 18 H 2.891532 3.517823 3.533636 3.833240 4.873253 19 H 2.497827 2.785861 3.709525 2.706625 3.743687 16 17 18 19 16 H 0.000000 17 C 2.706623 0.000000 18 H 3.743685 1.084520 0.000000 19 H 2.214905 1.087226 1.794824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511387 0.7063178 0.6588692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5416870138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.608117340903E-03 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003435186 0.003029334 0.002539397 2 6 0.003435139 -0.003029454 0.002539414 3 6 -0.001729000 -0.000671534 -0.001964914 4 6 0.000843147 -0.001955542 -0.000063534 5 6 0.000843187 0.001955543 -0.000063519 6 6 -0.001728948 0.000671539 -0.001964891 7 1 -0.000077736 -0.000073214 -0.000057505 8 1 -0.000066549 0.000036125 0.000006940 9 1 -0.000066547 -0.000036123 0.000006942 10 1 -0.000077729 0.000073213 -0.000057499 11 16 0.019856687 0.000000928 -0.021301093 12 8 0.002720740 -0.000000072 0.001878349 13 8 -0.001179775 -0.000000336 -0.004805614 14 6 -0.013398358 -0.008529958 0.011346779 15 1 -0.000859795 -0.000735788 0.001165734 16 1 0.001154102 0.000664758 -0.000858787 17 6 -0.013398099 0.008529636 0.011346838 18 1 -0.000859727 0.000735742 0.001165708 19 1 0.001154074 -0.000664797 -0.000858747 ------------------------------------------------------------------- Cartesian Forces: Max 0.021301093 RMS 0.005516095 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 = 0.000003319 at pt 70 Maximum DWI gradient std dev = 0.010985468 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711631 -0.717336 -0.656052 2 6 0 0.711637 0.717343 -0.656048 3 6 0 1.839122 1.410714 -0.085923 4 6 0 2.899014 0.717261 0.425679 5 6 0 2.899009 -0.717278 0.425675 6 6 0 1.839110 -1.410719 -0.085932 7 1 0 1.823693 2.499808 -0.082645 8 1 0 3.760424 1.233631 0.847589 9 1 0 3.760414 -1.233657 0.847581 10 1 0 1.823673 -2.499813 -0.082660 11 16 0 -1.735618 -0.000002 0.316375 12 8 0 -3.074021 -0.000002 -0.194334 13 8 0 -1.382176 0.000003 1.704898 14 6 0 -0.494357 1.378118 -0.962286 15 1 0 -0.605347 2.427889 -0.712671 16 1 0 -1.090049 1.115190 -1.833484 17 6 0 -0.494370 -1.378099 -0.962291 18 1 0 -0.605367 -2.427872 -0.712685 19 1 0 -1.090053 -1.115165 -1.833493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434679 0.000000 3 C 2.474849 1.441190 0.000000 4 C 2.830699 2.440237 1.366011 0.000000 5 C 2.440236 2.830700 2.431757 1.434540 0.000000 6 C 1.441189 2.474850 2.821433 2.431757 1.366011 7 H 3.451882 2.177760 1.089208 2.142938 3.429918 8 H 3.919483 3.438398 2.143410 1.089345 2.173958 9 H 3.438398 3.919483 3.399337 2.173958 1.089345 10 H 2.177760 3.451883 3.910559 3.429918 2.142938 11 S 2.729324 2.729331 3.864030 4.691080 4.691077 12 O 3.880582 3.880588 5.112812 6.047812 6.047808 13 O 3.236153 3.236154 3.946379 4.525423 4.525422 14 C 2.437030 1.408838 2.492829 3.725339 4.222801 15 H 3.410290 2.159542 2.720825 4.062344 4.844422 16 H 2.826756 2.188768 3.423644 4.601607 4.937035 17 C 1.408840 2.437030 3.740412 4.222802 3.725339 18 H 2.159542 3.410291 4.593811 4.844422 4.062344 19 H 2.188767 2.826756 4.244306 4.937034 4.601605 6 7 8 9 10 6 C 0.000000 7 H 3.910559 0.000000 8 H 3.399337 2.493886 0.000000 9 H 2.143410 4.307548 2.467288 0.000000 10 H 1.089208 4.999621 4.307548 2.493886 0.000000 11 S 3.864021 4.367718 5.657784 5.657779 4.367704 12 O 5.112801 5.499920 7.022613 7.022606 5.499902 13 O 3.946377 4.440937 5.357532 5.357531 4.440935 14 C 3.740412 2.721271 4.625980 5.310374 4.602755 15 H 4.593810 2.510447 4.787549 5.907722 5.529856 16 H 4.244306 3.670489 5.543398 6.019318 4.962198 17 C 2.492830 4.602755 5.310374 4.625980 2.721271 18 H 2.720825 5.529856 5.907722 4.787549 2.510446 19 H 3.423642 4.962198 6.019317 5.543396 3.670486 11 12 13 14 15 11 S 0.000000 12 O 1.432531 0.000000 13 O 1.432801 2.543506 0.000000 14 C 2.252757 3.023843 3.130701 0.000000 15 H 2.868990 3.501097 3.513223 1.084733 0.000000 16 H 2.506453 2.804748 3.721441 1.087642 1.792856 17 C 2.252739 3.023823 3.130696 2.756217 3.815779 18 H 2.868969 3.501070 3.513220 3.815780 4.855761 19 H 2.506446 2.804738 3.721444 2.707455 3.747587 16 17 18 19 16 H 0.000000 17 C 2.707453 0.000000 18 H 3.747586 1.084734 0.000000 19 H 2.230355 1.087643 1.792856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662596 0.7079225 0.6602048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8034454591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.246721072750E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004655536 0.003723705 0.003773428 2 6 0.004655492 -0.003723849 0.003773425 3 6 -0.002409207 -0.000908557 -0.002886893 4 6 0.001250257 -0.002831747 -0.000104940 5 6 0.001250304 0.002831748 -0.000104919 6 6 -0.002409137 0.000908560 -0.002886874 7 1 -0.000104457 -0.000098911 -0.000068617 8 1 -0.000101040 0.000058335 0.000024743 9 1 -0.000101036 -0.000058332 0.000024745 10 1 -0.000104449 0.000098911 -0.000068611 11 16 0.027743409 0.000001018 -0.029887482 12 8 0.004043177 -0.000000064 0.002482729 13 8 -0.001502276 -0.000000363 -0.006938076 14 6 -0.018859312 -0.012197115 0.016058093 15 1 -0.001175639 -0.001012260 0.001579052 16 1 0.001601501 0.000976995 -0.001203549 17 6 -0.018859034 0.012196758 0.016058223 18 1 -0.001175557 0.001012205 0.001579012 19 1 0.001601469 -0.000977036 -0.001203490 ------------------------------------------------------------------- Cartesian Forces: Max 0.029887482 RMS 0.007756091 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 = 0.000002985 at pt 13 Maximum DWI gradient std dev = 0.007488378 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715011 -0.714702 -0.653197 2 6 0 0.715016 0.714709 -0.653193 3 6 0 1.837364 1.410071 -0.088074 4 6 0 2.899944 0.715164 0.425587 5 6 0 2.899939 -0.715181 0.425583 6 6 0 1.837353 -1.410076 -0.088082 7 1 0 1.822850 2.498995 -0.083194 8 1 0 3.759524 1.234172 0.847850 9 1 0 3.759515 -1.234198 0.847842 10 1 0 1.822830 -2.499000 -0.083208 11 16 0 -1.728004 -0.000002 0.308151 12 8 0 -3.071734 -0.000002 -0.193016 13 8 0 -1.382952 0.000003 1.701013 14 6 0 -0.508153 1.369175 -0.950387 15 1 0 -0.615536 2.419208 -0.698993 16 1 0 -1.077010 1.123503 -1.845027 17 6 0 -0.508165 -1.369157 -0.950392 18 1 0 -0.615554 -2.419192 -0.699007 19 1 0 -1.077015 -1.123477 -1.845036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429411 0.000000 3 C 2.468542 1.436159 0.000000 4 C 2.825283 2.436735 1.369605 0.000000 5 C 2.436734 2.825284 2.430967 1.430345 0.000000 6 C 1.436159 2.468542 2.820146 2.430967 1.369605 7 H 3.446746 2.176206 1.089032 2.145004 3.427813 8 H 3.914117 3.433948 2.145132 1.089290 2.171906 9 H 3.433948 3.914118 3.400406 2.171906 1.089290 10 H 2.176206 3.446747 3.909101 3.427813 2.145004 11 S 2.720902 2.720908 3.854497 4.684352 4.684349 12 O 3.880979 3.880986 5.108676 6.046080 6.046075 13 O 3.233350 3.233351 3.944561 4.525635 4.525634 14 C 2.434542 1.418729 2.499341 3.733117 4.225272 15 H 3.404974 2.162818 2.721819 4.065347 4.842275 16 H 2.830334 2.190648 3.415052 4.597672 4.934830 17 C 1.418730 2.434542 3.737540 4.225272 3.733117 18 H 2.162819 3.404974 4.588387 4.842275 4.065347 19 H 2.190647 2.830335 4.242568 4.934829 4.597671 6 7 8 9 10 6 C 0.000000 7 H 3.909101 0.000000 8 H 3.400405 2.493457 0.000000 9 H 2.145132 4.307462 2.468370 0.000000 10 H 1.089032 4.997995 4.307462 2.493457 0.000000 11 S 3.854488 4.359667 5.650436 5.650431 4.359653 12 O 5.108665 5.496727 7.019450 7.019444 5.496709 13 O 3.944559 4.439090 5.356877 5.356876 4.439088 14 C 3.737540 2.731683 4.633028 5.312642 4.598724 15 H 4.588387 2.516207 4.789382 5.906026 5.523911 16 H 4.242568 3.661314 5.536777 6.016832 4.963427 17 C 2.499342 4.598724 5.312642 4.633028 2.731683 18 H 2.721819 5.523912 5.906026 4.789382 2.516206 19 H 3.415050 4.963427 6.016831 5.536774 3.661311 11 12 13 14 15 11 S 0.000000 12 O 1.434148 0.000000 13 O 1.434965 2.537583 0.000000 14 C 2.224095 3.003366 3.109635 0.000000 15 H 2.846841 3.484467 3.493066 1.085035 0.000000 16 H 2.514405 2.823178 3.732325 1.088271 1.790309 17 C 2.224078 3.003346 3.109630 2.738332 3.798215 18 H 2.846821 3.484441 3.493064 3.798217 4.838400 19 H 2.514398 2.823167 3.732328 2.708748 3.751933 16 17 18 19 16 H 0.000000 17 C 2.708746 0.000000 18 H 3.751931 1.085035 0.000000 19 H 2.246980 1.088272 1.790309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815366 0.7095411 0.6615275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0694109777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.651714057574E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338388 0.003809928 0.004954862 2 6 0.005338361 -0.003810087 0.004954838 3 6 -0.002924706 -0.001034110 -0.003703677 4 6 0.001613869 -0.003530406 -0.000191210 5 6 0.001613929 0.003530400 -0.000191185 6 6 -0.002924621 0.001034117 -0.003703653 7 1 -0.000119192 -0.000112755 -0.000074233 8 1 -0.000132645 0.000081149 0.000043234 9 1 -0.000132644 -0.000081144 0.000043236 10 1 -0.000119182 0.000112751 -0.000074227 11 16 0.034583230 0.000001096 -0.037530966 12 8 0.005420250 -0.000000044 0.002906098 13 8 -0.001651230 -0.000000376 -0.009114571 14 6 -0.023432666 -0.015510108 0.020258251 15 1 -0.001470908 -0.001259892 0.001947395 16 1 0.001951477 0.001255722 -0.001365012 17 6 -0.023432322 0.015509688 0.020258409 18 1 -0.001470816 0.001259825 0.001947351 19 1 0.001951428 -0.001255755 -0.001364940 ------------------------------------------------------------------- Cartesian Forces: Max 0.037530966 RMS 0.009706207 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 = 0.000005114 at pt 27 Maximum DWI gradient std dev = 0.005918630 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22131 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718029 -0.712626 -0.650204 2 6 0 0.718034 0.712634 -0.650200 3 6 0 1.835668 1.409500 -0.090269 4 6 0 2.900900 0.713100 0.425449 5 6 0 2.900895 -0.713117 0.425445 6 6 0 1.835656 -1.409505 -0.090277 7 1 0 1.822091 2.498269 -0.083681 8 1 0 3.758587 1.234762 0.848175 9 1 0 3.758577 -1.234788 0.848167 10 1 0 1.822071 -2.498274 -0.083696 11 16 0 -1.720385 -0.000002 0.299850 12 8 0 -3.069263 -0.000002 -0.191782 13 8 0 -1.383625 0.000003 1.696881 14 6 0 -0.521844 1.360044 -0.938360 15 1 0 -0.625879 2.410446 -0.685335 16 1 0 -1.064195 1.132099 -1.854927 17 6 0 -0.521856 -1.360025 -0.938365 18 1 0 -0.625896 -2.410429 -0.685349 19 1 0 -1.064200 -1.132074 -1.854935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425260 0.000000 3 C 2.462939 1.431172 0.000000 4 C 2.820400 2.433501 1.373193 0.000000 5 C 2.433501 2.820401 2.430262 1.426218 0.000000 6 C 1.431171 2.462939 2.819006 2.430262 1.373193 7 H 3.442347 2.174484 1.088873 2.147060 3.425788 8 H 3.909278 3.429681 2.146818 1.089245 2.169924 9 H 3.429680 3.909279 3.401544 2.169924 1.089245 10 H 2.174484 3.442347 3.907803 3.425788 2.147060 11 S 2.712250 2.712256 3.845049 4.677667 4.677663 12 O 3.880923 3.880930 5.104444 6.044199 6.044194 13 O 3.230108 3.230109 3.942643 4.525727 4.525726 14 C 2.432340 1.428101 2.505906 3.740814 4.227659 15 H 3.400132 2.165618 2.723088 4.068537 4.840311 16 H 2.833847 2.191724 3.405902 4.593218 4.932226 17 C 1.428102 2.432340 3.734629 4.227659 3.740814 18 H 2.165619 3.400133 4.583152 4.840310 4.068536 19 H 2.191723 2.833847 4.240622 4.932225 4.593216 6 7 8 9 10 6 C 0.000000 7 H 3.907803 0.000000 8 H 3.401544 2.492954 0.000000 9 H 2.146818 4.307439 2.469550 0.000000 10 H 1.088873 4.996543 4.307439 2.492954 0.000000 11 S 3.845040 4.351734 5.643087 5.643082 4.351720 12 O 5.104433 5.493486 7.016102 7.016095 5.493468 13 O 3.942641 4.437156 5.356051 5.356050 4.437153 14 C 3.734629 2.742274 4.639988 5.314775 4.594671 15 H 4.583151 2.522352 4.791391 5.904474 5.518148 16 H 4.240622 3.651627 5.529604 6.013984 4.964615 17 C 2.505906 4.594672 5.314775 4.639988 2.742274 18 H 2.723087 5.518149 5.904473 4.791390 2.522350 19 H 3.405900 4.964615 6.013983 5.529602 3.651624 11 12 13 14 15 11 S 0.000000 12 O 1.435679 0.000000 13 O 1.437047 2.531486 0.000000 14 C 2.195310 2.982692 3.088183 0.000000 15 H 2.824675 3.467561 3.472660 1.085444 0.000000 16 H 2.520972 2.840423 3.741526 1.089127 1.787243 17 C 2.195293 2.982672 3.088178 2.720069 3.780383 18 H 2.824656 3.467536 3.472658 3.780384 4.820875 19 H 2.520965 2.840412 3.741527 2.710149 3.756266 16 17 18 19 16 H 0.000000 17 C 2.710147 0.000000 18 H 3.756265 1.085445 0.000000 19 H 2.264172 1.089128 1.787243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970887 0.7112038 0.6628489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3444937190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113556490326E-01 A.U. after 15 cycles NFock= 14 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005336943 0.003363551 0.005967884 2 6 0.005336931 -0.003363722 0.005967847 3 6 -0.003193846 -0.001030028 -0.004306649 4 6 0.001875533 -0.003932641 -0.000337095 5 6 0.001875597 0.003932635 -0.000337067 6 6 -0.003193753 0.001030033 -0.004306622 7 1 -0.000120060 -0.000113035 -0.000077618 8 1 -0.000156619 0.000101719 0.000057241 9 1 -0.000156617 -0.000101714 0.000057243 10 1 -0.000120049 0.000113031 -0.000077612 11 16 0.039885474 0.000001185 -0.043715784 12 8 0.006742841 -0.000000023 0.003124280 13 8 -0.001614239 -0.000000383 -0.011203701 14 6 -0.026663020 -0.018197343 0.023650285 15 1 -0.001733457 -0.001465622 0.002262937 16 1 0.002147175 0.001457138 -0.001319488 17 6 -0.026662593 0.018196841 0.023650438 18 1 -0.001733354 0.001465547 0.002262886 19 1 0.002147116 -0.001457170 -0.001319406 ------------------------------------------------------------------- Cartesian Forces: Max 0.043715784 RMS 0.011218960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698578 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46559 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720569 -0.711094 -0.647082 2 6 0 0.720575 0.711101 -0.647079 3 6 0 1.834076 1.409020 -0.092470 4 6 0 2.901856 0.711133 0.425242 5 6 0 2.901850 -0.711150 0.425237 6 6 0 1.834065 -1.409026 -0.092478 7 1 0 1.821438 2.497649 -0.084139 8 1 0 3.757635 1.235395 0.848526 9 1 0 3.757626 -1.235421 0.848518 10 1 0 1.821418 -2.497654 -0.084154 11 16 0 -1.712744 -0.000002 0.291433 12 8 0 -3.066588 -0.000002 -0.190634 13 8 0 -1.384182 0.000003 1.692447 14 6 0 -0.535334 1.350728 -0.926159 15 1 0 -0.636540 2.401533 -0.671442 16 1 0 -1.051976 1.140753 -1.862904 17 6 0 -0.535346 -1.350710 -0.926165 18 1 0 -0.636558 -2.401517 -0.671456 19 1 0 -1.051981 -1.140728 -1.862912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422195 0.000000 3 C 2.458125 1.426383 0.000000 4 C 2.816135 2.430608 1.376672 0.000000 5 C 2.430608 2.816136 2.429667 1.422283 0.000000 6 C 1.426382 2.458125 2.818046 2.429667 1.376672 7 H 3.438728 2.172684 1.088734 2.149049 3.423908 8 H 3.905052 3.425705 2.148418 1.089210 2.168082 9 H 3.425704 3.905053 3.402730 2.168082 1.089210 10 H 2.172684 3.438728 3.906704 3.423908 2.149049 11 S 2.703235 2.703241 3.835708 4.670990 4.670987 12 O 3.880278 3.880285 5.100146 6.042130 6.042125 13 O 3.226304 3.226305 3.940615 4.525664 4.525664 14 C 2.430285 1.436772 2.512477 3.748285 4.229875 15 H 3.395701 2.167928 2.724745 4.071905 4.838564 16 H 2.837160 2.191978 3.396425 4.588351 4.929287 17 C 1.436774 2.430286 3.731664 4.229876 3.748285 18 H 2.167929 3.395702 4.578149 4.838564 4.071904 19 H 2.191977 2.837160 4.238515 4.929286 4.588349 6 7 8 9 10 6 C 0.000000 7 H 3.906704 0.000000 8 H 3.402730 2.492390 0.000000 9 H 2.148418 4.307492 2.470817 0.000000 10 H 1.088734 4.995304 4.307492 2.492390 0.000000 11 S 3.835700 4.343933 5.635744 5.635739 4.343920 12 O 5.100135 5.490210 7.012566 7.012559 5.490192 13 O 3.940614 4.435143 5.355062 5.355061 4.435141 14 C 3.731664 2.752962 4.646762 5.316686 4.590567 15 H 4.578149 2.528996 4.793637 5.903085 5.512577 16 H 4.238515 3.641659 5.522062 6.010847 4.965718 17 C 2.512477 4.590567 5.316686 4.646762 2.752962 18 H 2.724744 5.512578 5.903084 4.793636 2.528994 19 H 3.396422 4.965719 6.010846 5.522059 3.641656 11 12 13 14 15 11 S 0.000000 12 O 1.437109 0.000000 13 O 1.439025 2.525170 0.000000 14 C 2.166402 2.961878 3.066285 0.000000 15 H 2.802269 3.450171 3.451708 1.085962 0.000000 16 H 2.525689 2.855954 3.748626 1.090183 1.783741 17 C 2.166385 2.961858 3.066280 2.701438 3.762240 18 H 2.802251 3.450146 3.451706 3.762242 4.803050 19 H 2.525682 2.855943 3.748627 2.711417 3.760293 16 17 18 19 16 H 0.000000 17 C 2.711416 0.000000 18 H 3.760292 1.085963 0.000000 19 H 2.281482 1.090184 1.783741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129845 0.7129284 0.6641748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6314994265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.167641414226E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004759562 0.002625023 0.006790969 2 6 0.004759558 -0.002625197 0.006790928 3 6 -0.003234462 -0.000913133 -0.004675874 4 6 0.002022420 -0.004040525 -0.000539709 5 6 0.002022494 0.004040515 -0.000539678 6 6 -0.003234362 0.000913141 -0.004675837 7 1 -0.000109134 -0.000101938 -0.000081736 8 1 -0.000171445 0.000118023 0.000063803 9 1 -0.000171444 -0.000118016 0.000063802 10 1 -0.000109122 0.000101931 -0.000081731 11 16 0.043586846 0.000001251 -0.048335735 12 8 0.007933733 0.000000007 0.003146299 13 8 -0.001409283 -0.000000376 -0.013114672 14 6 -0.028553785 -0.020155684 0.026179876 15 1 -0.001953418 -0.001622619 0.002524389 16 1 0.002184241 0.001573413 -0.001109752 17 6 -0.028553264 0.020155086 0.026179991 18 1 -0.001953309 0.001622534 0.002524339 19 1 0.002184172 -0.001573438 -0.001109672 ------------------------------------------------------------------- Cartesian Forces: Max 0.048335735 RMS 0.012282244 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 = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791689 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70987 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722581 -0.710037 -0.643825 2 6 0 0.722586 0.710044 -0.643821 3 6 0 1.832610 1.408644 -0.094650 4 6 0 2.902793 0.709300 0.424944 5 6 0 2.902787 -0.709317 0.424939 6 6 0 1.832599 -1.408649 -0.094658 7 1 0 1.820904 2.497149 -0.084598 8 1 0 3.756688 1.236063 0.848868 9 1 0 3.756678 -1.236089 0.848861 10 1 0 1.820885 -2.497155 -0.084613 11 16 0 -1.705083 -0.000001 0.282888 12 8 0 -3.063704 -0.000002 -0.189581 13 8 0 -1.384610 0.000003 1.687679 14 6 0 -0.548560 1.341270 -0.913769 15 1 0 -0.647589 2.392459 -0.657156 16 1 0 -1.040643 1.149318 -1.868838 17 6 0 -0.548571 -1.341252 -0.913774 18 1 0 -0.647606 -2.392444 -0.657171 19 1 0 -1.040649 -1.149293 -1.868845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420081 0.000000 3 C 2.454092 1.421895 0.000000 4 C 2.812491 2.428078 1.379982 0.000000 5 C 2.428077 2.812492 2.429199 1.418616 0.000000 6 C 1.421894 2.454092 2.817293 2.429199 1.379982 7 H 3.435854 2.170894 1.088615 2.150935 3.422210 8 H 3.901441 3.422074 2.149904 1.089187 2.166417 9 H 3.422074 3.901442 3.403948 2.166417 1.089187 10 H 2.170894 3.435855 3.905829 3.422210 2.150935 11 S 2.693788 2.693794 3.826498 4.664312 4.664308 12 O 3.878974 3.878980 5.095801 6.039854 6.039849 13 O 3.221850 3.221851 3.938460 4.525420 4.525419 14 C 2.428277 1.444690 2.519021 3.755446 4.231884 15 H 3.391611 2.169811 2.726847 4.075436 4.837057 16 H 2.840214 2.191484 3.386824 4.583201 4.926112 17 C 1.444691 2.428278 3.728662 4.231884 3.755446 18 H 2.169811 3.391612 4.573419 4.837056 4.075435 19 H 2.191483 2.840214 4.236322 4.926111 4.583199 6 7 8 9 10 6 C 0.000000 7 H 3.905829 0.000000 8 H 3.403948 2.491777 0.000000 9 H 2.149904 4.307625 2.472152 0.000000 10 H 1.088615 4.994304 4.307625 2.491777 0.000000 11 S 3.826489 4.336288 5.628421 5.628416 4.336274 12 O 5.095790 5.486910 7.008850 7.008843 5.486893 13 O 3.938458 4.433061 5.353913 5.353912 4.433058 14 C 3.728661 2.763683 4.653291 5.318338 4.586423 15 H 4.573419 2.536187 4.796146 5.901866 5.507222 16 H 4.236322 3.631613 5.514330 6.007523 4.966745 17 C 2.519021 4.586423 5.318338 4.653291 2.763682 18 H 2.726846 5.507223 5.901865 4.796145 2.536185 19 H 3.386821 4.966746 6.007522 5.514327 3.631610 11 12 13 14 15 11 S 0.000000 12 O 1.438429 0.000000 13 O 1.440882 2.518623 0.000000 14 C 2.137415 2.940988 3.043930 0.000000 15 H 2.779540 3.432216 3.430058 1.086580 0.000000 16 H 2.528307 2.869428 3.753405 1.091397 1.779905 17 C 2.137399 2.940969 3.043926 2.682523 3.743830 18 H 2.779523 3.432192 3.430057 3.743831 4.784903 19 H 2.528300 2.869416 3.753406 2.712421 3.763867 16 17 18 19 16 H 0.000000 17 C 2.712420 0.000000 18 H 3.763866 1.086580 0.000000 19 H 2.298611 1.091398 1.779905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292555 0.7147241 0.6655069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9317637781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.225399726933E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003806626 0.001819750 0.007449432 2 6 0.003806623 -0.001819933 0.007449390 3 6 -0.003109288 -0.000715908 -0.004839373 4 6 0.002066113 -0.003915013 -0.000788070 5 6 0.002066181 0.003915010 -0.000788041 6 6 -0.003109181 0.000715906 -0.004839333 7 1 -0.000090165 -0.000083030 -0.000088624 8 1 -0.000177270 0.000129057 0.000061812 9 1 -0.000177265 -0.000129052 0.000061814 10 1 -0.000090153 0.000083027 -0.000088618 11 16 0.045814806 0.000001336 -0.051469843 12 8 0.008944276 0.000000033 0.002989746 13 8 -0.001062729 -0.000000368 -0.014788422 14 6 -0.029308767 -0.021373647 0.027904346 15 1 -0.002123579 -0.001728567 0.002733179 16 1 0.002087725 0.001617163 -0.000798502 17 6 -0.029308143 0.021372948 0.027904405 18 1 -0.002123465 0.001728479 0.002733122 19 1 0.002087653 -0.001617189 -0.000798423 ------------------------------------------------------------------- Cartesian Forces: Max 0.051469843 RMS 0.012940724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170613 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95414 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724049 -0.709369 -0.640415 2 6 0 0.724055 0.709376 -0.640412 3 6 0 1.831274 1.408378 -0.096793 4 6 0 2.903699 0.707622 0.424538 5 6 0 2.903693 -0.707639 0.424533 6 6 0 1.831263 -1.408383 -0.096801 7 1 0 1.820497 2.496775 -0.085089 8 1 0 3.755761 1.236752 0.849166 9 1 0 3.755752 -1.236778 0.849158 10 1 0 1.820478 -2.496781 -0.085104 11 16 0 -1.697411 -0.000001 0.274214 12 8 0 -3.060612 -0.000002 -0.188641 13 8 0 -1.384889 0.000003 1.682555 14 6 0 -0.561480 1.331733 -0.901187 15 1 0 -0.659033 2.383249 -0.642375 16 1 0 -1.030407 1.157711 -1.872722 17 6 0 -0.561491 -1.331716 -0.901192 18 1 0 -0.659048 -2.383234 -0.642390 19 1 0 -1.030413 -1.157686 -1.872729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418745 0.000000 3 C 2.450780 1.417766 0.000000 4 C 2.809424 2.425896 1.383091 0.000000 5 C 2.425895 2.809424 2.428866 1.415261 0.000000 6 C 1.417765 2.450780 2.816761 2.428866 1.383091 7 H 3.433649 2.169186 1.088514 2.152699 3.420716 8 H 3.898400 3.418803 2.151266 1.089173 2.164946 9 H 3.418803 3.898400 3.405186 2.164946 1.089173 10 H 2.169186 3.433650 3.905191 3.420716 2.152699 11 S 2.683882 2.683888 3.817433 4.657633 4.657629 12 O 3.876979 3.876985 5.091416 6.037361 6.037357 13 O 3.216679 3.216680 3.936153 4.524966 4.524965 14 C 2.426249 1.451872 2.525509 3.762250 4.233674 15 H 3.387803 2.171356 2.729406 4.079103 4.835794 16 H 2.843006 2.190371 3.377273 4.577900 4.922810 17 C 1.451873 2.426250 3.725654 4.233675 3.762250 18 H 2.171356 3.387804 4.568994 4.835793 4.079102 19 H 2.190371 2.843006 4.234133 4.922809 4.577898 6 7 8 9 10 6 C 0.000000 7 H 3.905191 0.000000 8 H 3.405186 2.491132 0.000000 9 H 2.151266 4.307836 2.473531 0.000000 10 H 1.088514 4.993556 4.307836 2.491132 0.000000 11 S 3.817424 4.328819 5.621140 5.621136 4.328806 12 O 5.091405 5.483599 7.004966 7.004960 5.483581 13 O 3.936151 4.430908 5.352604 5.352603 4.430905 14 C 3.725653 2.774374 4.659542 5.319723 4.582274 15 H 4.568993 2.543919 4.798912 5.900813 5.502110 16 H 4.234133 3.621654 5.506571 6.004126 4.967739 17 C 2.525508 4.582275 5.319723 4.659542 2.774374 18 H 2.729405 5.502111 5.900813 4.798910 2.543916 19 H 3.377271 4.967740 6.004125 5.506569 3.621651 11 12 13 14 15 11 S 0.000000 12 O 1.439636 0.000000 13 O 1.442600 2.511857 0.000000 14 C 2.108418 2.920086 3.021131 0.000000 15 H 2.756492 3.413700 3.407643 1.087284 0.000000 16 H 2.528740 2.880653 3.755788 1.092729 1.775842 17 C 2.108402 2.920068 3.021127 2.663450 3.725247 18 H 2.756476 3.413677 3.407643 3.725249 4.766484 19 H 2.528732 2.880641 3.755788 2.713117 3.766951 16 17 18 19 16 H 0.000000 17 C 2.713116 0.000000 18 H 3.766951 1.087284 0.000000 19 H 2.315398 1.092730 1.775842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459092 0.7165958 0.6668452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2456982867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.285103081554E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002665064 0.001090391 0.007977779 2 6 0.002665049 -0.001090580 0.007977744 3 6 -0.002884423 -0.000472788 -0.004838743 4 6 0.002025572 -0.003628379 -0.001069797 5 6 0.002025642 0.003628379 -0.001069766 6 6 -0.002884310 0.000472780 -0.004838699 7 1 -0.000066972 -0.000059767 -0.000099424 8 1 -0.000175231 0.000134482 0.000051062 9 1 -0.000175226 -0.000134476 0.000051064 10 1 -0.000066960 0.000059763 -0.000099417 11 16 0.046738444 0.000001406 -0.053243757 12 8 0.009745065 0.000000061 0.002671828 13 8 -0.000600310 -0.000000351 -0.016185008 14 6 -0.029159303 -0.021879453 0.028908094 15 1 -0.002239559 -0.001783807 0.002891818 16 1 0.001892776 0.001608172 -0.000442342 17 6 -0.029158583 0.021878652 0.028908078 18 1 -0.002239442 0.001783712 0.002891762 19 1 0.001892705 -0.001608199 -0.000442276 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243757 RMS 0.013247724 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670361 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19842 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724985 -0.709005 -0.636828 2 6 0 0.724990 0.709011 -0.636824 3 6 0 1.830061 1.408225 -0.098888 4 6 0 2.904565 0.706109 0.424006 5 6 0 2.904559 -0.706126 0.424002 6 6 0 1.830050 -1.408230 -0.098896 7 1 0 1.820216 2.496529 -0.085644 8 1 0 3.754871 1.237450 0.849383 9 1 0 3.754861 -1.237476 0.849376 10 1 0 1.820197 -2.496534 -0.085659 11 16 0 -1.689746 -0.000001 0.265423 12 8 0 -3.057319 -0.000002 -0.187838 13 8 0 -1.384998 0.000002 1.677064 14 6 0 -0.574068 1.322195 -0.888414 15 1 0 -0.670842 2.373949 -0.627015 16 1 0 -1.021406 1.165916 -1.874626 17 6 0 -0.574079 -1.322178 -0.888419 18 1 0 -0.670857 -2.373934 -0.627030 19 1 0 -1.021412 -1.165891 -1.874633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448108 1.414021 0.000000 4 C 2.806864 2.424028 1.385981 0.000000 5 C 2.424028 2.806864 2.428670 1.412235 0.000000 6 C 1.414021 2.448108 2.816455 2.428670 1.385981 7 H 3.432023 2.167611 1.088429 2.154335 3.419435 8 H 3.895859 3.415880 2.152504 1.089169 2.163670 9 H 3.415879 3.895860 3.406434 2.163670 1.089169 10 H 2.167611 3.432023 3.904794 3.419435 2.154335 11 S 2.673512 2.673518 3.808525 4.650960 4.650957 12 O 3.874287 3.874294 5.086993 6.034650 6.034646 13 O 3.210734 3.210735 3.933662 4.524277 4.524277 14 C 2.424171 1.458370 2.531913 3.768672 4.235253 15 H 3.384232 2.172662 2.732408 4.082874 4.834768 16 H 2.845584 2.188793 3.367910 4.572567 4.919495 17 C 1.458371 2.424172 3.722680 4.235253 3.768672 18 H 2.172662 3.384234 4.564893 4.834768 4.082873 19 H 2.188792 2.845584 4.232049 4.919494 4.572566 6 7 8 9 10 6 C 0.000000 7 H 3.904794 0.000000 8 H 3.406434 2.490471 0.000000 9 H 2.152504 4.308122 2.474927 0.000000 10 H 1.088429 4.993064 4.308121 2.490471 0.000000 11 S 3.808517 4.321544 5.613924 5.613920 4.321532 12 O 5.086982 5.480280 7.000932 7.000925 5.480262 13 O 3.933660 4.428677 5.351129 5.351128 4.428675 14 C 3.722679 2.784977 4.665493 5.320851 4.578167 15 H 4.564892 2.552152 4.801907 5.899912 5.497267 16 H 4.232049 3.611897 5.498923 6.000767 4.968767 17 C 2.531913 4.578168 5.320851 4.665493 2.784976 18 H 2.732406 5.497268 5.899912 4.801905 2.552148 19 H 3.367908 4.968768 6.000766 5.498921 3.611894 11 12 13 14 15 11 S 0.000000 12 O 1.440729 0.000000 13 O 1.444162 2.504899 0.000000 14 C 2.079490 2.899233 2.997912 0.000000 15 H 2.733175 3.394672 3.384438 1.088062 0.000000 16 H 2.527023 2.889561 3.755803 1.094143 1.771658 17 C 2.079475 2.899215 2.997908 2.644373 3.706622 18 H 2.733160 3.394649 3.384438 3.706624 4.747883 19 H 2.527015 2.889548 3.755803 2.713543 3.769604 16 17 18 19 16 H 0.000000 17 C 2.713543 0.000000 18 H 3.769604 1.088063 0.000000 19 H 2.331807 1.094144 1.771657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629368 0.7185460 0.6681877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5731514346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.345297007132E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474418 0.000502019 0.008403738 2 6 0.001474386 -0.000502215 0.008403704 3 6 -0.002612427 -0.000213474 -0.004712840 4 6 0.001919354 -0.003243572 -0.001373730 5 6 0.001919420 0.003243579 -0.001373700 6 6 -0.002612306 0.000213456 -0.004712793 7 1 -0.000042730 -0.000034986 -0.000114571 8 1 -0.000166673 0.000134460 0.000031747 9 1 -0.000166666 -0.000134453 0.000031750 10 1 -0.000042717 0.000034982 -0.000114565 11 16 0.046510481 0.000001467 -0.053776806 12 8 0.010318567 0.000000093 0.002208096 13 8 -0.000045281 -0.000000330 -0.017275245 14 6 -0.028299446 -0.021715138 0.029268544 15 1 -0.002299442 -0.001790179 0.003003270 16 1 0.001634543 0.001566347 -0.000084153 17 6 -0.028298639 0.021714243 0.029268439 18 1 -0.002299322 0.001790080 0.003003214 19 1 0.001634480 -0.001566379 -0.000084100 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776806 RMS 0.013248519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284225 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44269 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725407 -0.708868 -0.633026 2 6 0 0.725412 0.708875 -0.633023 3 6 0 1.828958 1.408184 -0.100931 4 6 0 2.905382 0.704761 0.423330 5 6 0 2.905377 -0.704778 0.423326 6 6 0 1.828947 -1.408190 -0.100939 7 1 0 1.820055 2.496409 -0.086298 8 1 0 3.754028 1.238144 0.849479 9 1 0 3.754018 -1.238170 0.849472 10 1 0 1.820036 -2.496414 -0.086313 11 16 0 -1.682108 -0.000001 0.256525 12 8 0 -3.053833 -0.000002 -0.187200 13 8 0 -1.384911 0.000002 1.671195 14 6 0 -0.586305 1.312743 -0.875452 15 1 0 -0.682968 2.364615 -0.610993 16 1 0 -1.013714 1.173971 -1.874663 17 6 0 -0.586316 -1.312727 -0.875457 18 1 0 -0.682983 -2.364601 -0.611008 19 1 0 -1.013721 -1.173947 -1.874670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445989 1.410663 0.000000 4 C 2.804734 2.422431 1.388648 0.000000 5 C 2.422430 2.804734 2.428607 1.409540 0.000000 6 C 1.410663 2.445989 2.816374 2.428607 1.388648 7 H 3.430884 2.166202 1.088359 2.155842 3.418367 8 H 3.893742 3.413276 2.153622 1.089174 2.162582 9 H 3.413276 3.893742 3.407684 2.162582 1.089174 10 H 2.166202 3.430884 3.904636 3.418367 2.155842 11 S 2.662690 2.662696 3.799782 4.644306 4.644303 12 O 3.870904 3.870911 5.082527 6.031723 6.031719 13 O 3.203962 3.203964 3.930950 4.523325 4.523325 14 C 2.422038 1.464251 2.538206 3.774700 4.236633 15 H 3.380873 2.173821 2.735818 4.086710 4.833964 16 H 2.848032 2.186903 3.358834 4.567302 4.916272 17 C 1.464252 2.422040 3.719785 4.236633 3.774699 18 H 2.173821 3.380875 4.561134 4.833964 4.086709 19 H 2.186903 2.848032 4.230175 4.916271 4.567301 6 7 8 9 10 6 C 0.000000 7 H 3.904636 0.000000 8 H 3.407684 2.489811 0.000000 9 H 2.153622 4.308475 2.476314 0.000000 10 H 1.088359 4.992822 4.308475 2.489811 0.000000 11 S 3.799774 4.314480 5.606796 5.606792 4.314467 12 O 5.082516 5.476955 6.996762 6.996755 5.476937 13 O 3.930948 4.426357 5.349477 5.349476 4.426354 14 C 3.719784 2.795424 4.671129 5.321741 4.574155 15 H 4.561133 2.560821 4.805086 5.899141 5.492715 16 H 4.230175 3.602408 5.491488 5.997550 4.969916 17 C 2.538205 4.574156 5.321741 4.671128 2.795423 18 H 2.735816 5.492717 5.899141 4.805084 2.560817 19 H 3.358832 4.969917 5.997550 5.491486 3.602405 11 12 13 14 15 11 S 0.000000 12 O 1.441708 0.000000 13 O 1.445550 2.497785 0.000000 14 C 2.050720 2.878487 2.974302 0.000000 15 H 2.709663 3.375206 3.360432 1.088906 0.000000 16 H 2.523276 2.896175 3.753545 1.095609 1.767452 17 C 2.050706 2.878469 2.974298 2.625470 3.688106 18 H 2.709650 3.375184 3.360432 3.688108 4.729216 19 H 2.523268 2.896162 3.753544 2.713807 3.771962 16 17 18 19 16 H 0.000000 17 C 2.713807 0.000000 18 H 3.771963 1.088906 0.000000 19 H 2.347918 1.095610 1.767452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803183 0.7205766 0.6695320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9136307406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.404737057265E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328320 0.000068176 0.008744690 2 6 0.000328260 -0.000068381 0.008744679 3 6 -0.002330290 0.000039062 -0.004493043 4 6 0.001763924 -0.002809701 -0.001690144 5 6 0.001763996 0.002809716 -0.001690112 6 6 -0.002330159 -0.000039087 -0.004492989 7 1 -0.000019740 -0.000010782 -0.000133947 8 1 -0.000152784 0.000129478 0.000004185 9 1 -0.000152778 -0.000129471 0.000004188 10 1 -0.000019726 0.000010777 -0.000133941 11 16 0.045253766 0.000001512 -0.053169316 12 8 0.010654184 0.000000124 0.001613043 13 8 0.000581091 -0.000000305 -0.018035878 14 6 -0.026875553 -0.020925533 0.029047305 15 1 -0.002303133 -0.001750286 0.003070455 16 1 0.001344181 0.001508998 0.000246641 17 6 -0.026874671 0.020924551 0.029047106 18 1 -0.002303017 0.001750185 0.003070402 19 1 0.001344129 -0.001509034 0.000246676 ------------------------------------------------------------------- Cartesian Forces: Max 0.053169316 RMS 0.012978041 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= -0.0000943985 Current lowest Hessian eigenvalue = 0.0004007120 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994300 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68697 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725335 -0.708896 -0.628966 2 6 0 0.725341 0.708903 -0.628963 3 6 0 1.827949 1.408254 -0.102922 4 6 0 2.906147 0.703574 0.422486 5 6 0 2.906141 -0.703591 0.422482 6 6 0 1.827938 -1.408259 -0.102930 7 1 0 1.820007 2.496410 -0.087089 8 1 0 3.753246 1.238821 0.849407 9 1 0 3.753236 -1.238847 0.849399 10 1 0 1.819987 -2.496415 -0.087103 11 16 0 -1.674521 0.000000 0.247538 12 8 0 -3.050161 -0.000002 -0.186766 13 8 0 -1.384598 0.000002 1.664936 14 6 0 -0.598176 1.303480 -0.862302 15 1 0 -0.695352 2.355316 -0.594210 16 1 0 -1.007356 1.181975 -1.872965 17 6 0 -0.598186 -1.303464 -0.862307 18 1 0 -0.695366 -2.355303 -0.594226 19 1 0 -1.007363 -1.181951 -1.872971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444341 1.407678 0.000000 4 C 2.802956 2.421051 1.391092 0.000000 5 C 2.421051 2.802957 2.428670 1.407165 0.000000 6 C 1.407677 2.444341 2.816513 2.428670 1.391092 7 H 3.430149 2.164972 1.088300 2.157226 3.417507 8 H 3.891970 3.410953 2.154624 1.089186 2.161669 9 H 3.410952 3.891970 3.408928 2.161669 1.089186 10 H 2.164972 3.430149 3.904709 3.417507 2.157226 11 S 2.651434 2.651440 3.791213 4.637687 4.637684 12 O 3.866839 3.866845 5.078008 6.028582 6.028578 13 O 3.196301 3.196303 3.927970 4.522077 4.522077 14 C 2.419873 1.469580 2.544350 3.780323 4.237835 15 H 3.377715 2.174915 2.739588 4.090565 4.833356 16 H 2.850464 2.184851 3.350105 4.562177 4.913237 17 C 1.469581 2.419875 3.717017 4.237835 3.780323 18 H 2.174915 3.377717 4.557725 4.833356 4.090563 19 H 2.184851 2.850464 4.228620 4.913236 4.562176 6 7 8 9 10 6 C 0.000000 7 H 3.904709 0.000000 8 H 3.408927 2.489170 0.000000 9 H 2.154624 4.308889 2.477667 0.000000 10 H 1.088300 4.992825 4.308889 2.489170 0.000000 11 S 3.791206 4.307640 5.599784 5.599779 4.307628 12 O 5.077998 5.473622 6.992473 6.992466 5.473605 13 O 3.927968 4.423927 5.347634 5.347634 4.423924 14 C 3.717016 2.805645 4.676430 5.322418 4.570301 15 H 4.557724 2.569847 4.808390 5.898471 5.488478 16 H 4.228620 3.593198 5.484329 5.994571 4.971290 17 C 2.544350 4.570302 5.322418 4.676429 2.805644 18 H 2.739586 5.488479 5.898470 4.808388 2.569842 19 H 3.350103 4.971291 5.994570 5.484327 3.593195 11 12 13 14 15 11 S 0.000000 12 O 1.442569 0.000000 13 O 1.446745 2.490562 0.000000 14 C 2.022208 2.857909 2.950330 0.000000 15 H 2.686043 3.355392 3.335611 1.089805 0.000000 16 H 2.517679 2.900584 3.749148 1.097101 1.763318 17 C 2.022195 2.857892 2.950326 2.606944 3.669876 18 H 2.686031 3.355372 3.335613 3.669878 4.710619 19 H 2.517671 2.900571 3.749147 2.714084 3.774234 16 17 18 19 16 H 0.000000 17 C 2.714085 0.000000 18 H 3.774235 1.089806 0.000000 19 H 2.363926 1.097102 1.763317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980232 0.7226901 0.6708744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2664069729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.462332193100E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000714360 -0.000225051 0.009008498 2 6 -0.000714448 0.000224834 0.009008506 3 6 -0.002061780 0.000268408 -0.004202895 4 6 0.001573886 -0.002363107 -0.002010392 5 6 0.001573958 0.002363130 -0.002010358 6 6 -0.002061635 -0.000268442 -0.004202834 7 1 0.000000552 0.000011436 -0.000156979 8 1 -0.000134514 0.000120176 -0.000031299 9 1 -0.000134506 -0.000120167 -0.000031296 10 1 0.000000568 -0.000011441 -0.000156974 11 16 0.043064780 0.000001541 -0.051505345 12 8 0.010745041 0.000000156 0.000900879 13 8 0.001258503 -0.000000276 -0.018446576 14 6 -0.024994563 -0.019555211 0.028291541 15 1 -0.002251688 -0.001667184 0.003095843 16 1 0.001047719 0.001450064 0.000531314 17 6 -0.024993619 0.019554159 0.028291243 18 1 -0.002251574 0.001667080 0.003095792 19 1 0.001047679 -0.001450106 0.000531332 ------------------------------------------------------------------- Cartesian Forces: Max 0.051505345 RMS 0.012463312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786257 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93124 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724788 -0.709041 -0.624590 2 6 0 0.724793 0.709047 -0.624586 3 6 0 1.827012 1.408429 -0.104862 4 6 0 2.906853 0.702539 0.421446 5 6 0 2.906848 -0.702556 0.421442 6 6 0 1.827001 -1.408435 -0.104870 7 1 0 1.820062 2.496529 -0.088060 8 1 0 3.752539 1.239469 0.849105 9 1 0 3.752530 -1.239495 0.849098 10 1 0 1.820042 -2.496535 -0.088075 11 16 0 -1.667016 0.000000 0.238477 12 8 0 -3.046312 -0.000002 -0.186586 13 8 0 -1.384017 0.000002 1.658272 14 6 0 -0.609661 1.294526 -0.848962 15 1 0 -0.707925 2.346130 -0.576535 16 1 0 -1.002309 1.190085 -1.869661 17 6 0 -0.609671 -1.294510 -0.848967 18 1 0 -0.707939 -2.346117 -0.576551 19 1 0 -1.002316 -1.190061 -1.869668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443092 1.405039 0.000000 4 C 2.801457 2.419837 1.393319 0.000000 5 C 2.419837 2.801457 2.428848 1.405095 0.000000 6 C 1.405039 2.443092 2.816864 2.428847 1.393319 7 H 3.429748 2.163923 1.088252 2.158498 3.416847 8 H 3.890468 3.408865 2.155517 1.089206 2.160914 9 H 3.408864 3.890469 3.410155 2.160914 1.089206 10 H 2.163923 3.429748 3.905006 3.416847 2.158498 11 S 2.639763 2.639769 3.782828 4.631125 4.631122 12 O 3.862095 3.862101 5.073425 6.025234 6.025229 13 O 3.187673 3.187675 3.924668 4.520494 4.520494 14 C 2.417721 1.474414 2.550301 3.785532 4.238879 15 H 3.374766 2.176012 2.743659 4.094384 4.832911 16 H 2.853024 2.182771 3.341743 4.557238 4.910473 17 C 1.474414 2.417722 3.714431 4.238879 3.785532 18 H 2.176013 3.374768 4.554678 4.832911 4.094382 19 H 2.182770 2.853024 4.227504 4.910473 4.557237 6 7 8 9 10 6 C 0.000000 7 H 3.905006 0.000000 8 H 3.410155 2.488564 0.000000 9 H 2.155517 4.309358 2.478963 0.000000 10 H 1.088252 4.993064 4.309358 2.488564 0.000000 11 S 3.782821 4.301046 5.592918 5.592913 4.301034 12 O 5.073415 5.470280 6.988084 6.988077 5.470263 13 O 3.924666 4.421362 5.345581 5.345580 4.421359 14 C 3.714430 2.815552 4.681373 5.322910 4.566677 15 H 4.554676 2.579136 4.811745 5.897863 5.484580 16 H 4.227504 3.584225 5.477473 5.991911 4.973015 17 C 2.550300 4.566679 5.322910 4.681372 2.815550 18 H 2.743657 5.484581 5.897863 4.811743 2.579132 19 H 3.341741 4.973016 5.991910 5.477471 3.584223 11 12 13 14 15 11 S 0.000000 12 O 1.443307 0.000000 13 O 1.447724 2.483289 0.000000 14 C 1.994071 2.837571 2.926028 0.000000 15 H 2.662410 3.335333 3.309952 1.090754 0.000000 16 H 2.510456 2.902929 3.742768 1.098594 1.759340 17 C 1.994059 2.837555 2.926025 2.589036 3.652141 18 H 2.662399 3.335314 3.309954 3.652143 4.692247 19 H 2.510448 2.902916 3.742767 2.714625 3.776706 16 17 18 19 16 H 0.000000 17 C 2.714626 0.000000 18 H 3.776707 1.090754 0.000000 19 H 2.380146 1.098594 1.759339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160090 0.7248898 0.6722098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6305150971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517107800297E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001618205 -0.000403216 0.009195066 2 6 -0.001618327 0.000402984 0.009195096 3 6 -0.001820768 0.000463803 -0.003859336 4 6 0.001362710 -0.001929878 -0.002326455 5 6 0.001362783 0.001929910 -0.002326416 6 6 -0.001820605 -0.000463846 -0.003859274 7 1 0.000017401 0.000030572 -0.000182707 8 1 -0.000112388 0.000107349 -0.000074305 9 1 -0.000112379 -0.000107339 -0.000074300 10 1 0.000017420 -0.000030577 -0.000182701 11 16 0.040022846 0.000001548 -0.048860801 12 8 0.010586096 0.000000190 0.000086323 13 8 0.001966350 -0.000000246 -0.018488115 14 6 -0.022736392 -0.017650412 0.027039015 15 1 -0.002146778 -0.001544272 0.003081137 16 1 0.000766168 0.001400033 0.000759028 17 6 -0.022735405 0.017649311 0.027038623 18 1 -0.002146670 0.001544170 0.003081090 19 1 0.000766143 -0.001400083 0.000759030 ------------------------------------------------------------------- Cartesian Forces: Max 0.048860801 RMS 0.011727067 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17551 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723772 -0.709267 -0.619823 2 6 0 0.723777 0.709273 -0.619820 3 6 0 1.826124 1.408709 -0.106752 4 6 0 2.907499 0.701646 0.420170 5 6 0 2.907494 -0.701663 0.420166 6 6 0 1.826113 -1.408714 -0.106760 7 1 0 1.820212 2.496763 -0.089265 8 1 0 3.751928 1.240076 0.848495 9 1 0 3.751918 -1.240102 0.848488 10 1 0 1.820193 -2.496769 -0.089279 11 16 0 -1.659633 0.000000 0.229361 12 8 0 -3.042295 -0.000002 -0.186726 13 8 0 -1.383119 0.000002 1.651185 14 6 0 -0.620729 1.286029 -0.835424 15 1 0 -0.720603 2.337150 -0.557796 16 1 0 -0.998516 1.198529 -1.864871 17 6 0 -0.620739 -1.286014 -0.835430 18 1 0 -0.720616 -2.337138 -0.557812 19 1 0 -0.998523 -1.198505 -1.864878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442180 1.402718 0.000000 4 C 2.800166 2.418735 1.395334 0.000000 5 C 2.418735 2.800166 2.429130 1.403309 0.000000 6 C 1.402718 2.442180 2.817423 2.429130 1.395334 7 H 3.429621 2.163049 1.088211 2.159668 3.416377 8 H 3.889168 3.406963 2.156306 1.089233 2.160297 9 H 3.406963 3.889168 3.411358 2.160297 1.089233 10 H 2.163049 3.429622 3.905521 3.416377 2.159667 11 S 2.627697 2.627702 3.774644 4.624653 4.624650 12 O 3.856668 3.856675 5.068764 6.021685 6.021680 13 O 3.177976 3.177977 3.920974 4.518529 4.518529 14 C 2.415651 1.478793 2.555994 3.790306 4.239786 15 H 3.372050 2.177169 2.747956 4.098099 4.832586 16 H 2.855889 2.180783 3.333729 4.552500 4.908058 17 C 1.478794 2.415653 3.712093 4.239786 3.790305 18 H 2.177169 3.372052 4.552000 4.832585 4.098097 19 H 2.180783 2.855890 4.226961 4.908058 4.552499 6 7 8 9 10 6 C 0.000000 7 H 3.905521 0.000000 8 H 3.411358 2.488008 0.000000 9 H 2.156306 4.309876 2.480178 0.000000 10 H 1.088211 4.993532 4.309876 2.488008 0.000000 11 S 3.774637 4.294726 5.586242 5.586238 4.294715 12 O 5.068754 5.466929 6.983619 6.983613 5.466912 13 O 3.920972 4.418632 5.343294 5.343293 4.418629 14 C 3.712092 2.825036 4.685918 5.323245 4.563375 15 H 4.551999 2.588579 4.815055 5.897272 5.481051 16 H 4.226961 3.575390 5.470904 5.989646 4.975246 17 C 2.555993 4.563376 5.323245 4.685917 2.825034 18 H 2.747954 5.481053 5.897271 4.815053 2.588574 19 H 3.333727 4.975247 5.989646 5.470903 3.575387 11 12 13 14 15 11 S 0.000000 12 O 1.443912 0.000000 13 O 1.448463 2.476042 0.000000 14 C 1.966458 2.817564 2.901435 0.000000 15 H 2.638875 3.315151 3.283410 1.091745 0.000000 16 H 2.501871 2.903392 3.734573 1.100064 1.755602 17 C 1.966447 2.817548 2.901433 2.572042 3.635157 18 H 2.638865 3.315132 3.283413 3.635159 4.674288 19 H 2.501863 2.903378 3.734572 2.715771 3.779757 16 17 18 19 16 H 0.000000 17 C 2.715772 0.000000 18 H 3.779758 1.091746 0.000000 19 H 2.397035 1.100064 1.755601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342154 0.7271807 0.6735311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0046460129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.568191668468E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002362412 -0.000494235 0.009297537 2 6 -0.002362568 0.000493986 0.009297590 3 6 -0.001613620 0.000618455 -0.003474098 4 6 0.001143630 -0.001528109 -0.002630283 5 6 0.001143711 0.001528153 -0.002630236 6 6 -0.001613438 -0.000618509 -0.003474040 7 1 0.000030577 0.000046041 -0.000209773 8 1 -0.000086681 0.000091789 -0.000124465 9 1 -0.000086671 -0.000091778 -0.000124459 10 1 0.000030597 -0.000046046 -0.000209766 11 16 0.036202230 0.000001526 -0.045314376 12 8 0.010173271 0.000000221 -0.000814365 13 8 0.002682084 -0.000000214 -0.018141683 14 6 -0.020166480 -0.015264745 0.025324866 15 1 -0.001990491 -0.001385514 0.003027026 16 1 0.000516068 0.001365993 0.000924581 17 6 -0.020165478 0.015263622 0.025324391 18 1 -0.001990389 0.001385414 0.003026985 19 1 0.000516059 -0.001366051 0.000924567 ------------------------------------------------------------------- Cartesian Forces: Max 0.045314376 RMS 0.010791857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592499 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41978 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722283 -0.709548 -0.614571 2 6 0 0.722288 0.709555 -0.614567 3 6 0 1.825260 1.409090 -0.108596 4 6 0 2.908084 0.700883 0.418605 5 6 0 2.908079 -0.700900 0.418601 6 6 0 1.825249 -1.409095 -0.108604 7 1 0 1.820453 2.497111 -0.090766 8 1 0 3.751442 1.240630 0.847466 9 1 0 3.751433 -1.240655 0.847459 10 1 0 1.820434 -2.497116 -0.090781 11 16 0 -1.652429 0.000001 0.220212 12 8 0 -3.038124 -0.000002 -0.187275 13 8 0 -1.381834 0.000002 1.643653 14 6 0 -0.631332 1.278184 -0.821683 15 1 0 -0.733274 2.328495 -0.537764 16 1 0 -0.995883 1.207624 -1.858693 17 6 0 -0.631340 -1.278169 -0.821689 18 1 0 -0.733286 -2.328483 -0.537780 19 1 0 -0.995891 -1.207600 -1.858700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441556 1.400679 0.000000 4 C 2.799017 2.417690 1.397142 0.000000 5 C 2.417690 2.799018 2.429504 1.401783 0.000000 6 C 1.400679 2.441557 2.818185 2.429504 1.397142 7 H 3.429725 2.162334 1.088178 2.160749 3.416088 8 H 3.888001 3.405195 2.156991 1.089266 2.159797 9 H 3.405195 3.888002 3.412526 2.159797 1.089266 10 H 2.162334 3.429725 3.906250 3.416088 2.160749 11 S 2.615260 2.615264 3.766692 4.618320 4.618318 12 O 3.850545 3.850552 5.064013 6.017950 6.017946 13 O 3.167072 3.167073 3.916804 4.516124 4.516123 14 C 2.413762 1.482742 2.561342 3.794609 4.240579 15 H 3.369607 2.178423 2.752379 4.101616 4.832321 16 H 2.859281 2.178999 3.326000 4.547949 4.906063 17 C 1.482742 2.413764 3.710087 4.240579 3.794608 18 H 2.178424 3.369609 4.549704 4.832320 4.101614 19 H 2.178998 2.859281 4.227153 4.906062 4.547947 6 7 8 9 10 6 C 0.000000 7 H 3.906250 0.000000 8 H 3.412526 2.487518 0.000000 9 H 2.156991 4.310435 2.481285 0.000000 10 H 1.088178 4.994227 4.310435 2.487518 0.000000 11 S 3.766685 4.288727 5.579824 5.579820 4.288716 12 O 5.064003 5.463575 6.979116 6.979110 5.463559 13 O 3.916802 4.415699 5.340748 5.340747 4.415696 14 C 3.710086 2.833950 4.690008 5.323458 4.560511 15 H 4.549703 2.598030 4.818194 5.896632 5.477932 16 H 4.227152 3.566524 5.464566 5.987849 4.978178 17 C 2.561340 4.560513 5.323458 4.690007 2.833947 18 H 2.752376 5.477934 5.896632 4.818191 2.598025 19 H 3.325998 4.978179 5.987849 5.464565 3.566521 11 12 13 14 15 11 S 0.000000 12 O 1.444366 0.000000 13 O 1.448933 2.468926 0.000000 14 C 1.939572 2.798014 2.876609 0.000000 15 H 2.615580 3.295007 3.255931 1.092774 0.000000 16 H 2.492238 2.902196 3.724746 1.101484 1.752190 17 C 1.939561 2.797999 2.876607 2.556353 3.619258 18 H 2.615571 3.294989 3.255934 3.619260 4.656978 19 H 2.492231 2.902183 3.724745 2.717982 3.783888 16 17 18 19 16 H 0.000000 17 C 2.717984 0.000000 18 H 3.783889 1.092775 0.000000 19 H 2.415224 1.101484 1.752189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525514 0.7295682 0.6748272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3868544746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.614822046789E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002934399 -0.000523775 0.009302899 2 6 -0.002934586 0.000523507 0.009302976 3 6 -0.001440934 0.000728325 -0.003055111 4 6 0.000930573 -0.001169758 -0.002913332 5 6 0.000930660 0.001169813 -0.002913278 6 6 -0.001440728 -0.000728389 -0.003055055 7 1 0.000040179 0.000057428 -0.000236371 8 1 -0.000057391 0.000074321 -0.000181256 9 1 -0.000057381 -0.000074308 -0.000181247 10 1 0.000040202 -0.000057433 -0.000236364 11 16 0.031687772 0.000001464 -0.040961968 12 8 0.009504121 0.000000254 -0.001781599 13 8 0.003378742 -0.000000181 -0.017390139 14 6 -0.017348560 -0.012469448 0.023190324 15 1 -0.001785447 -0.001195940 0.002933019 16 1 0.000310049 0.001351537 0.001026878 17 6 -0.017347572 0.012468338 0.023189786 18 1 -0.001785355 0.001195847 0.002932983 19 1 0.000310055 -0.001351601 0.001026852 ------------------------------------------------------------------- Cartesian Forces: Max 0.040961968 RMS 0.009684978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616086 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66402 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720304 -0.709871 -0.608710 2 6 0 0.720309 0.709876 -0.608706 3 6 0 1.824391 1.409573 -0.110389 4 6 0 2.908612 0.700239 0.416679 5 6 0 2.908607 -0.700256 0.416675 6 6 0 1.824380 -1.409578 -0.110397 7 1 0 1.820784 2.497571 -0.092643 8 1 0 3.751133 1.241115 0.845860 9 1 0 3.751124 -1.241140 0.845852 10 1 0 1.820765 -2.497577 -0.092657 11 16 0 -1.645491 0.000001 0.211064 12 8 0 -3.033823 -0.000002 -0.188364 13 8 0 -1.380071 0.000002 1.635657 14 6 0 -0.641383 1.271253 -0.807736 15 1 0 -0.745770 2.320327 -0.516149 16 1 0 -0.994274 1.217800 -1.851203 17 6 0 -0.641391 -1.271239 -0.807743 18 1 0 -0.745782 -2.320316 -0.516166 19 1 0 -0.994282 -1.217778 -1.851210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441182 1.398889 0.000000 4 C 2.797950 2.416646 1.398746 0.000000 5 C 2.416646 2.797950 2.429958 1.400494 0.000000 6 C 1.398889 2.441183 2.819151 2.429958 1.398746 7 H 3.430024 2.161763 1.088149 2.161755 3.415971 8 H 3.886906 3.403508 2.157574 1.089304 2.159390 9 H 3.403508 3.886907 3.413646 2.159391 1.089304 10 H 2.161762 3.430024 3.907191 3.415971 2.161755 11 S 2.602487 2.602491 3.759030 4.612209 4.612206 12 O 3.843706 3.843712 5.059172 6.014062 6.014058 13 O 3.154786 3.154787 3.912051 4.513207 4.513207 14 C 2.412189 1.486258 2.566216 3.798383 4.241280 15 H 3.367497 2.179795 2.756781 4.104798 4.832034 16 H 2.863474 2.177517 3.318446 4.543532 4.904558 17 C 1.486258 2.412190 3.708522 4.241280 3.798382 18 H 2.179795 3.367500 4.547803 4.832034 4.104796 19 H 2.177517 2.863475 4.228279 4.904558 4.543531 6 7 8 9 10 6 C 0.000000 7 H 3.907191 0.000000 8 H 3.413645 2.487110 0.000000 9 H 2.157573 4.311026 2.482255 0.000000 10 H 1.088149 4.995148 4.311026 2.487110 0.000000 11 S 3.759024 4.283125 5.573767 5.573764 4.283115 12 O 5.059162 5.460241 6.974640 6.974634 5.460225 13 O 3.912049 4.412521 5.337920 5.337919 4.412518 14 C 3.708521 2.842091 4.693558 5.323588 4.558244 15 H 4.547802 2.607292 4.820986 5.895859 5.475275 16 H 4.228278 3.557372 5.458349 5.986593 4.982063 17 C 2.566215 4.558246 5.323588 4.693556 2.842088 18 H 2.756778 5.475278 5.895858 4.820983 2.607286 19 H 3.318444 4.982065 5.986593 5.458348 3.557370 11 12 13 14 15 11 S 0.000000 12 O 1.444647 0.000000 13 O 1.449107 2.462102 0.000000 14 C 1.913706 2.779115 2.851650 0.000000 15 H 2.592730 3.275141 3.227462 1.093835 0.000000 16 H 2.481948 2.899627 3.713497 1.102820 1.749196 17 C 1.913697 2.779101 2.851649 2.542492 3.604895 18 H 2.592723 3.275125 3.227466 3.604897 4.640643 19 H 2.481941 2.899614 3.713497 2.721883 3.789766 16 17 18 19 16 H 0.000000 17 C 2.721884 0.000000 18 H 3.789768 1.093836 0.000000 19 H 2.435578 1.102821 1.749195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708717 0.7320568 0.6760807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7739812458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.656383971195E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003325187 -0.000512878 0.009192325 2 6 -0.003325397 0.000512595 0.009192428 3 6 -0.001298329 0.000790964 -0.002608065 4 6 0.000739018 -0.000862135 -0.003165971 5 6 0.000739115 0.000862200 -0.003165912 6 6 -0.001298098 -0.000791035 -0.002608009 7 1 0.000046477 0.000064385 -0.000260056 8 1 -0.000024279 0.000055844 -0.000243800 9 1 -0.000024268 -0.000055828 -0.000243790 10 1 0.000046503 -0.000064392 -0.000260049 11 16 0.026597098 0.000001356 -0.035937227 12 8 0.008580774 0.000000283 -0.002789373 13 8 0.004021237 -0.000000150 -0.016222525 14 6 -0.014359391 -0.009369226 0.020694569 15 1 -0.001535601 -0.000982823 0.002797557 16 1 0.000157145 0.001356137 0.001068203 17 6 -0.014358457 0.009368170 0.020693999 18 1 -0.001535520 0.000982737 0.002797529 19 1 0.000157162 -0.001356204 0.001068168 ------------------------------------------------------------------- Cartesian Forces: Max 0.035937227 RMS 0.008444998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738535 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90823 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717805 -0.710224 -0.602091 2 6 0 0.717810 0.710230 -0.602087 3 6 0 1.823487 1.410158 -0.112118 4 6 0 2.909094 0.699701 0.414291 5 6 0 2.909089 -0.699718 0.414287 6 6 0 1.823477 -1.410163 -0.112126 7 1 0 1.821206 2.498144 -0.094985 8 1 0 3.751083 1.241512 0.843444 9 1 0 3.751073 -1.241537 0.843437 10 1 0 1.821188 -2.498150 -0.094999 11 16 0 -1.638955 0.000001 0.201976 12 8 0 -3.029442 -0.000002 -0.190173 13 8 0 -1.377714 0.000002 1.627201 14 6 0 -0.650744 1.265596 -0.793601 15 1 0 -0.757819 2.312874 -0.492614 16 1 0 -0.993490 1.229633 -1.842462 17 6 0 -0.650752 -1.265582 -0.793608 18 1 0 -0.757829 -2.312864 -0.492631 19 1 0 -0.993497 -1.229610 -1.842469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441030 1.397316 0.000000 4 C 2.796904 2.415546 1.400142 0.000000 5 C 2.415546 2.796905 2.430475 1.399419 0.000000 6 C 1.397316 2.441030 2.820321 2.430475 1.400142 7 H 3.430492 2.161313 1.088124 2.162697 3.416017 8 H 3.885823 3.401847 2.158046 1.089346 2.159051 9 H 3.401847 3.885823 3.414698 2.159051 1.089346 10 H 2.161313 3.430493 3.908346 3.416016 2.162697 11 S 2.589452 2.589456 3.751760 4.606453 4.606451 12 O 3.836138 3.836144 5.054262 6.010090 6.010086 13 O 3.140917 3.140918 3.906592 4.509707 4.509706 14 C 2.411113 1.489311 2.570436 3.801538 4.241918 15 H 3.365794 2.181268 2.760944 4.107439 4.831604 16 H 2.868814 2.176432 3.310897 4.539155 4.903614 17 C 1.489312 2.411115 3.707543 4.241918 3.801537 18 H 2.181269 3.365797 4.546304 4.831603 4.107436 19 H 2.176432 2.868815 4.230590 4.903614 4.539153 6 7 8 9 10 6 C 0.000000 7 H 3.908346 0.000000 8 H 3.414697 2.486804 0.000000 9 H 2.158046 4.311640 2.483049 0.000000 10 H 1.088124 4.996294 4.311640 2.486804 0.000000 11 S 3.751754 4.278040 5.568244 5.568240 4.278030 12 O 5.054253 5.456976 6.970311 6.970305 5.456960 13 O 3.906590 4.409051 5.334808 5.334807 4.409048 14 C 3.707542 2.849172 4.696443 5.323684 4.556783 15 H 4.546302 2.616067 4.823179 5.894826 5.473146 16 H 4.230589 3.547578 5.452082 5.985951 4.987223 17 C 2.570434 4.556785 5.323684 4.696441 2.849169 18 H 2.760941 5.473148 5.894826 4.823175 2.616060 19 H 3.310895 4.987225 5.985951 5.452080 3.547576 11 12 13 14 15 11 S 0.000000 12 O 1.444727 0.000000 13 O 1.448969 2.455820 0.000000 14 C 1.889303 2.761171 2.826747 0.000000 15 H 2.570650 3.255939 3.198009 1.094921 0.000000 16 H 2.471507 2.896060 3.701105 1.104027 1.746724 17 C 1.889295 2.761159 2.826746 2.531178 3.592689 18 H 2.570644 3.255924 3.198014 3.592690 4.625738 19 H 2.471501 2.896048 3.701105 2.728306 3.798269 16 17 18 19 16 H 0.000000 17 C 2.728308 0.000000 18 H 3.798271 1.094921 0.000000 19 H 2.459243 1.104028 1.746723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889360 0.7346446 0.6772622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1605925420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.692479076541E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526933 -0.000477172 0.008942040 2 6 -0.003527157 0.000476873 0.008942158 3 6 -0.001176912 0.000804879 -0.002138639 4 6 0.000587486 -0.000609008 -0.003376731 5 6 0.000587593 0.000609086 -0.003376661 6 6 -0.001176656 -0.000804958 -0.002138595 7 1 0.000049760 0.000066614 -0.000277485 8 1 0.000012889 0.000037376 -0.000310466 9 1 0.000012902 -0.000037357 -0.000310454 10 1 0.000049788 -0.000066622 -0.000277479 11 16 0.021112722 0.000001195 -0.030440374 12 8 0.007417948 0.000000310 -0.003799838 13 8 0.004560824 -0.000000118 -0.014646250 14 6 -0.011306609 -0.006125949 0.017931754 15 1 -0.001248328 -0.000757158 0.002618641 16 1 0.000062341 0.001374040 0.001054304 17 6 -0.011305768 0.006124994 0.017931192 18 1 -0.001248259 0.000757084 0.002618619 19 1 0.000062368 -0.001374108 0.001054264 ------------------------------------------------------------------- Cartesian Forces: Max 0.030440374 RMS 0.007130334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001979242 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15237 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714756 -0.710604 -0.594555 2 6 0 0.714761 0.710609 -0.594551 3 6 0 1.822521 1.410841 -0.113748 4 6 0 2.909560 0.699260 0.411309 5 6 0 2.909555 -0.699277 0.411305 6 6 0 1.822511 -1.410847 -0.113756 7 1 0 1.821727 2.498824 -0.097879 8 1 0 3.751427 1.241797 0.839894 9 1 0 3.751418 -1.241823 0.839886 10 1 0 1.821709 -2.498830 -0.097894 11 16 0 -1.633035 0.000002 0.193055 12 8 0 -3.025087 -0.000002 -0.192952 13 8 0 -1.374631 0.000002 1.618349 14 6 0 -0.659198 1.261680 -0.779344 15 1 0 -0.768973 2.306452 -0.466846 16 1 0 -0.993235 1.243825 -1.832542 17 6 0 -0.659205 -1.261668 -0.779351 18 1 0 -0.768983 -2.306443 -0.466863 19 1 0 -0.993242 -1.243803 -1.832550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441075 1.395933 0.000000 4 C 2.795825 2.414337 1.401316 0.000000 5 C 2.414337 2.795826 2.431033 1.398537 0.000000 6 C 1.395933 2.441075 2.821688 2.431033 1.401316 7 H 3.431108 2.160965 1.088099 2.163581 3.416210 8 H 3.884698 3.400166 2.158399 1.089390 2.158751 9 H 3.400166 3.884699 3.415653 2.158751 1.089390 10 H 2.160965 3.431108 3.909704 3.416209 2.163581 11 S 2.576318 2.576321 3.745059 4.601278 4.601276 12 O 3.827880 3.827886 5.049362 6.006174 6.006170 13 O 3.125291 3.125291 3.900309 4.505574 4.505573 14 C 2.410768 1.491841 2.573752 3.803946 4.242522 15 H 3.364578 2.182771 2.764532 4.109236 4.830850 16 H 2.875698 2.175820 3.303124 4.534669 4.903291 17 C 1.491842 2.410769 3.707330 4.242522 3.803944 18 H 2.182771 3.364580 4.545193 4.830850 4.109233 19 H 2.175819 2.875698 4.234376 4.903290 4.534668 6 7 8 9 10 6 C 0.000000 7 H 3.909704 0.000000 8 H 3.415653 2.486619 0.000000 9 H 2.158399 4.312256 2.483620 0.000000 10 H 1.088099 4.997654 4.312256 2.486619 0.000000 11 S 3.745053 4.273656 5.563531 5.563528 4.273647 12 O 5.049353 5.453877 6.966346 6.966340 5.453862 13 O 3.900307 4.405253 5.331465 5.331464 4.405251 14 C 3.707329 2.854805 4.698504 5.323811 4.556392 15 H 4.545192 2.623903 4.824424 5.893363 5.471608 16 H 4.234375 3.536678 5.445524 5.985987 4.994034 17 C 2.573749 4.556394 5.323811 4.698502 2.854801 18 H 2.764528 5.471610 5.893363 4.824420 2.623897 19 H 3.303123 4.994036 5.985987 5.445522 3.536675 11 12 13 14 15 11 S 0.000000 12 O 1.444580 0.000000 13 O 1.448528 2.450473 0.000000 14 C 1.867017 2.744654 2.802250 0.000000 15 H 2.549860 3.238024 3.167739 1.096018 0.000000 16 H 2.461602 2.892020 3.687981 1.105045 1.744878 17 C 1.867011 2.744642 2.802251 2.523347 3.583460 18 H 2.549855 3.238009 3.167744 3.583461 4.612895 19 H 2.461597 2.892009 3.687982 2.738297 3.810480 16 17 18 19 16 H 0.000000 17 C 2.738298 0.000000 18 H 3.810481 1.096018 0.000000 19 H 2.487628 1.105046 1.744877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063510 0.7373106 0.6783239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5373045438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.723029242361E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533734 -0.000426643 0.008527344 2 6 -0.003533962 0.000426333 0.008527470 3 6 -0.001063223 0.000769829 -0.001656012 4 6 0.000498117 -0.000411018 -0.003532188 5 6 0.000498233 0.000411109 -0.003532113 6 6 -0.001062947 -0.000769914 -0.001655979 7 1 0.000050187 0.000063911 -0.000284165 8 1 0.000053914 0.000020153 -0.000378164 9 1 0.000053929 -0.000020132 -0.000378149 10 1 0.000050218 -0.000063918 -0.000284160 11 16 0.015523913 0.000000984 -0.024773165 12 8 0.006058847 0.000000331 -0.004755504 13 8 0.004928957 -0.000000092 -0.012711681 14 6 -0.008348400 -0.002985177 0.015052394 15 1 -0.000938088 -0.000535749 0.002395828 16 1 0.000024869 0.001392568 0.000995291 17 6 -0.008347694 0.002984369 0.015051888 18 1 -0.000938034 0.000535688 0.002395814 19 1 0.000024900 -0.001392631 0.000995251 ------------------------------------------------------------------- Cartesian Forces: Max 0.024773165 RMS 0.005827748 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350676 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39639 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711171 -0.711002 -0.585998 2 6 0 0.711175 0.711007 -0.585993 3 6 0 1.821481 1.411606 -0.115211 4 6 0 2.910073 0.698905 0.407588 5 6 0 2.910068 -0.698921 0.407584 6 6 0 1.821471 -1.411612 -0.115219 7 1 0 1.822345 2.499592 -0.101353 8 1 0 3.752371 1.241946 0.834796 9 1 0 3.752363 -1.241971 0.834789 10 1 0 1.822327 -2.499597 -0.101368 11 16 0 -1.628035 0.000002 0.184484 12 8 0 -3.020947 -0.000001 -0.197001 13 8 0 -1.370724 0.000002 1.609288 14 6 0 -0.666447 1.260022 -0.765123 15 1 0 -0.778573 2.301437 -0.438753 16 1 0 -0.993089 1.261067 -1.821582 17 6 0 -0.666453 -1.260010 -0.765130 18 1 0 -0.778582 -2.301428 -0.438770 19 1 0 -0.993096 -1.261046 -1.821590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422009 0.000000 3 C 2.441289 1.394724 0.000000 4 C 2.794677 2.412986 1.402246 0.000000 5 C 2.412986 2.794678 2.431597 1.397826 0.000000 6 C 1.394724 2.441290 2.823218 2.431596 1.402246 7 H 3.431836 2.160697 1.088074 2.164404 3.416525 8 H 3.883499 3.398443 2.158619 1.089435 2.158461 9 H 3.398443 3.883500 3.416472 2.158461 1.089435 10 H 2.160696 3.431837 3.911228 3.416525 2.164404 11 S 2.563406 2.563409 3.739198 4.597028 4.597026 12 O 3.819102 3.819107 5.044644 6.002582 6.002578 13 O 3.107908 3.107908 3.893160 4.500863 4.500862 14 C 2.411400 1.493769 2.575878 3.805469 4.243131 15 H 3.363897 2.184146 2.767084 4.109806 4.829545 16 H 2.884480 2.175720 3.294870 4.529889 4.903608 17 C 1.493769 2.411402 3.708065 4.243130 3.805467 18 H 2.184146 3.363899 4.544408 4.829544 4.109803 19 H 2.175720 2.884481 4.239886 4.903607 4.529888 6 7 8 9 10 6 C 0.000000 7 H 3.911228 0.000000 8 H 3.416471 2.486574 0.000000 9 H 2.158619 4.312844 2.483918 0.000000 10 H 1.088074 4.999189 4.312844 2.486574 0.000000 11 S 3.739193 4.270220 5.560045 5.560043 4.270212 12 O 5.044635 5.451109 6.963108 6.963103 5.451094 13 O 3.893159 4.401129 5.328074 5.328073 4.401126 14 C 3.708064 2.858532 4.699577 5.324055 4.557335 15 H 4.544406 2.630186 4.824303 5.891267 5.470689 16 H 4.239886 3.524174 5.438392 5.986720 5.002829 17 C 2.575875 4.557337 5.324055 4.699574 2.858528 18 H 2.767081 5.470691 5.891266 4.824299 2.630179 19 H 3.294868 5.002831 5.986720 5.438390 3.524171 11 12 13 14 15 11 S 0.000000 12 O 1.444207 0.000000 13 O 1.447852 2.446613 0.000000 14 C 1.847716 2.730218 2.778756 0.000000 15 H 2.531129 3.222313 3.137151 1.097103 0.000000 16 H 2.453108 2.888211 3.674746 1.105804 1.743733 17 C 1.847712 2.730208 2.778757 2.520032 3.578128 18 H 2.531125 3.222300 3.137157 3.578129 4.602865 19 H 2.453104 2.888200 3.674747 2.752926 3.827472 16 17 18 19 16 H 0.000000 17 C 2.752927 0.000000 18 H 3.827473 1.097103 0.000000 19 H 2.522112 1.105804 1.743732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225359 0.7399934 0.6791933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8892351416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748379947193E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003348605 -0.000366673 0.007934735 2 6 -0.003348822 0.000366365 0.007934860 3 6 -0.000940372 0.000688937 -0.001177861 4 6 0.000494078 -0.000265593 -0.003619030 5 6 0.000494200 0.000265695 -0.003618953 6 6 -0.000940086 -0.000689024 -0.001177841 7 1 0.000047739 0.000056430 -0.000274826 8 1 0.000097356 0.000005630 -0.000441541 9 1 0.000097372 -0.000005607 -0.000441526 10 1 0.000047773 -0.000056437 -0.000274823 11 16 0.010252393 0.000000739 -0.019352704 12 8 0.004598438 0.000000346 -0.005573676 13 8 0.005037443 -0.000000074 -0.010548673 14 6 -0.005698971 -0.000278804 0.012275123 15 1 -0.000630863 -0.000341544 0.002134519 16 1 0.000035076 0.001391520 0.000906515 17 6 -0.005698431 0.000278172 0.012274714 18 1 -0.000630823 0.000341497 0.002134510 19 1 0.000035105 -0.001391575 0.000906481 ------------------------------------------------------------------- Cartesian Forces: Max 0.019352704 RMS 0.004649314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002843091 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64026 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707161 -0.711402 -0.576480 2 6 0 0.707165 0.711407 -0.576475 3 6 0 1.820393 1.412410 -0.116399 4 6 0 2.910755 0.698626 0.403017 5 6 0 2.910750 -0.698642 0.403013 6 6 0 1.820383 -1.412416 -0.116407 7 1 0 1.823040 2.500398 -0.105271 8 1 0 3.754177 1.241945 0.827754 9 1 0 3.754168 -1.241970 0.827747 10 1 0 1.823023 -2.500403 -0.105285 11 16 0 -1.624297 0.000002 0.176511 12 8 0 -3.017297 -0.000001 -0.202576 13 8 0 -1.366048 0.000002 1.600371 14 6 0 -0.672201 1.260949 -0.751189 15 1 0 -0.785881 2.298115 -0.408739 16 1 0 -0.992552 1.281654 -1.809833 17 6 0 -0.672206 -1.260939 -0.751198 18 1 0 -0.785890 -2.298107 -0.408757 19 1 0 -0.992558 -1.281634 -1.809841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422809 0.000000 3 C 2.441626 1.393682 0.000000 4 C 2.793460 2.411509 1.402915 0.000000 5 C 2.411508 2.793461 2.432120 1.397268 0.000000 6 C 1.393682 2.441626 2.824826 2.432120 1.402915 7 H 3.432620 2.160486 1.088048 2.165147 3.416917 8 H 3.882234 3.396706 2.158704 1.089476 2.158160 9 H 3.396705 3.882235 3.417109 2.158160 1.089476 10 H 2.160485 3.432620 3.912830 3.416917 2.165147 11 S 2.551233 2.551236 3.734512 4.594135 4.594134 12 O 3.810182 3.810187 5.040394 5.999719 5.999715 13 O 3.089170 3.089170 3.885305 4.495862 4.495861 14 C 2.413159 1.495050 2.576610 3.806044 4.243786 15 H 3.363704 2.185170 2.768140 4.108823 4.827482 16 H 2.895248 2.176096 3.285951 4.524647 4.904491 17 C 1.495049 2.413160 3.709826 4.243786 3.806042 18 H 2.185170 3.363706 4.543800 4.827481 4.108821 19 H 2.176096 2.895249 4.247154 4.904490 4.524646 6 7 8 9 10 6 C 0.000000 7 H 3.912830 0.000000 8 H 3.417108 2.486670 0.000000 9 H 2.158704 4.313362 2.483915 0.000000 10 H 1.088048 5.000801 4.313362 2.486670 0.000000 11 S 3.734508 4.267964 5.558284 5.558282 4.267957 12 O 5.040386 5.448883 6.961097 6.961092 5.448869 13 O 3.885304 4.396757 5.325041 5.325040 4.396755 14 C 3.709825 2.860012 4.699600 5.324508 4.559727 15 H 4.543799 2.634289 4.822503 5.888391 5.470306 16 H 4.247153 3.509762 5.430458 5.988060 5.013672 17 C 2.576608 4.559729 5.324508 4.699598 2.860008 18 H 2.768136 5.470308 5.888390 4.822499 2.634282 19 H 3.285949 5.013673 5.988059 5.430457 3.509759 11 12 13 14 15 11 S 0.000000 12 O 1.443660 0.000000 13 O 1.447090 2.444840 0.000000 14 C 1.832240 2.718538 2.757037 0.000000 15 H 2.515310 3.209838 3.107160 1.098139 0.000000 16 H 2.446895 2.885395 3.662188 1.106246 1.743264 17 C 1.832237 2.718529 2.757039 2.521888 3.577299 18 H 2.515308 3.209826 3.107166 3.577300 4.596223 19 H 2.446892 2.885386 3.662190 2.772743 3.849728 16 17 18 19 16 H 0.000000 17 C 2.772744 0.000000 18 H 3.849730 1.098139 0.000000 19 H 2.563288 1.106246 1.743264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368471 0.7425727 0.6797817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1977507758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769293151186E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997943 -0.000300909 0.007183472 2 6 -0.002998130 0.000300617 0.007183565 3 6 -0.000792468 0.000572442 -0.000732877 4 6 0.000589377 -0.000166272 -0.003630623 5 6 0.000589503 0.000166382 -0.003630558 6 6 -0.000792189 -0.000572527 -0.000732870 7 1 0.000042484 0.000045307 -0.000245568 8 1 0.000139770 -0.000004860 -0.000493216 9 1 0.000139786 0.000004883 -0.000493204 10 1 0.000042518 -0.000045314 -0.000245567 11 16 0.005781883 0.000000481 -0.014631899 12 8 0.003192293 0.000000349 -0.006159031 13 8 0.004801403 -0.000000057 -0.008380625 14 6 -0.003578663 0.001659812 0.009846924 15 1 -0.000363193 -0.000197272 0.001850917 16 1 0.000072507 0.001348247 0.000806814 17 6 -0.003578304 -0.001660257 0.009846646 18 1 -0.000363166 0.000197237 0.001850911 19 1 0.000072530 -0.001348288 0.000806786 ------------------------------------------------------------------- Cartesian Forces: Max 0.014631899 RMS 0.003695024 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450065 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88404 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702966 -0.711779 -0.566276 2 6 0 0.702970 0.711783 -0.566271 3 6 0 1.819336 1.413187 -0.117199 4 6 0 2.911791 0.698410 0.397568 5 6 0 2.911787 -0.698426 0.397564 6 6 0 1.819327 -1.413193 -0.117207 7 1 0 1.823763 2.501169 -0.109262 8 1 0 3.757087 1.241812 0.818550 9 1 0 3.757079 -1.241836 0.818543 10 1 0 1.823747 -2.501175 -0.109276 11 16 0 -1.622035 0.000002 0.169349 12 8 0 -3.014397 -0.000001 -0.209761 13 8 0 -1.360924 0.000002 1.592008 14 6 0 -0.676375 1.264275 -0.737764 15 1 0 -0.790497 2.296426 -0.377721 16 1 0 -0.991225 1.305094 -1.797606 17 6 0 -0.676381 -1.264265 -0.737772 18 1 0 -0.790506 -2.296418 -0.377738 19 1 0 -0.991230 -1.305074 -1.797615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423562 0.000000 3 C 2.442014 1.392805 0.000000 4 C 2.792228 2.409991 1.403335 0.000000 5 C 2.409991 2.792229 2.432558 1.396836 0.000000 6 C 1.392805 2.442015 2.826379 2.432558 1.403335 7 H 3.433377 2.160309 1.088020 2.165784 3.417320 8 H 3.880969 3.395040 2.158674 1.089512 2.157843 9 H 3.395039 3.880970 3.417544 2.157843 1.089512 10 H 2.160309 3.433378 3.914372 3.417320 2.165784 11 S 2.540356 2.540358 3.731251 4.592977 4.592976 12 O 3.801647 3.801651 5.036927 5.998027 5.998024 13 O 3.069929 3.069929 3.877182 4.491165 4.491164 14 C 2.415943 1.495744 2.576015 3.805801 4.244535 15 H 3.363819 2.185654 2.767528 4.106296 4.824636 16 H 2.907616 2.176809 3.276386 4.518892 4.905748 17 C 1.495744 2.415944 3.712474 4.244534 3.805799 18 H 2.185655 3.363821 4.543162 4.824635 4.106293 19 H 2.176809 2.907617 4.255823 4.905747 4.518891 6 7 8 9 10 6 C 0.000000 7 H 3.914372 0.000000 8 H 3.417544 2.486877 0.000000 9 H 2.158674 4.313771 2.483648 0.000000 10 H 1.088020 5.002343 4.313770 2.486877 0.000000 11 S 3.731248 4.266964 5.558643 5.558641 4.266958 12 O 5.036920 5.447361 6.960784 6.960779 5.447348 13 O 3.877181 4.392311 5.323004 5.323004 4.392309 14 C 3.712473 2.859303 4.698745 5.325242 4.563356 15 H 4.543161 2.635972 4.819108 5.884793 5.470219 16 H 4.255822 3.493603 5.421692 5.989781 5.026152 17 C 2.576012 4.563358 5.325242 4.698743 2.859298 18 H 2.767524 5.470221 5.884792 4.819104 2.635965 19 H 3.276385 5.026153 5.989781 5.421690 3.493600 11 12 13 14 15 11 S 0.000000 12 O 1.443050 0.000000 13 O 1.446423 2.445474 0.000000 14 C 1.820855 2.709894 2.737670 0.000000 15 H 2.502859 3.201174 3.078764 1.099085 0.000000 16 H 2.443378 2.884051 3.650950 1.106373 1.743303 17 C 1.820853 2.709886 2.737672 2.528541 3.580667 18 H 2.502857 3.201162 3.078770 3.580668 4.592844 19 H 2.443376 2.884042 3.650951 2.797137 3.876493 16 17 18 19 16 H 0.000000 17 C 2.797138 0.000000 18 H 3.876494 1.099086 0.000000 19 H 2.610168 1.106374 1.743303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489589 0.7448921 0.6800168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4486880174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786712480140E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002539174 -0.000234981 0.006338055 2 6 -0.002539326 0.000234716 0.006338130 3 6 -0.000612939 0.000438632 -0.000353113 4 6 0.000774004 -0.000102979 -0.003574958 5 6 0.000774122 0.000103093 -0.003574907 6 6 -0.000612677 -0.000438706 -0.000353119 7 1 0.000035228 0.000032899 -0.000197518 8 1 0.000176452 -0.000010812 -0.000526665 9 1 0.000176468 0.000010836 -0.000526652 10 1 0.000035264 -0.000032904 -0.000197517 11 16 0.002438531 0.000000296 -0.010893922 12 8 0.002007056 0.000000342 -0.006447579 13 8 0.004188851 -0.000000060 -0.006447097 14 6 -0.002096207 0.002682748 0.007926545 15 1 -0.000166832 -0.000111937 0.001569974 16 1 0.000111985 0.001250622 0.000712008 17 6 -0.002095985 -0.002683066 0.007926371 18 1 -0.000166818 0.000111912 0.001569973 19 1 0.000111999 -0.001250652 0.000711989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010893922 RMS 0.002989945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004197318 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12788 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698863 -0.712111 -0.555733 2 6 0 0.698867 0.712115 -0.555728 3 6 0 1.818430 1.413870 -0.117545 4 6 0 2.913403 0.698242 0.391266 5 6 0 2.913398 -0.698258 0.391262 6 6 0 1.818421 -1.413876 -0.117553 7 1 0 1.824460 2.501836 -0.112820 8 1 0 3.761265 1.241596 0.807195 9 1 0 3.761257 -1.241620 0.807189 10 1 0 1.824444 -2.501842 -0.112835 11 16 0 -1.621214 0.000003 0.163048 12 8 0 -3.012345 0.000000 -0.218444 13 8 0 -1.355919 0.000001 1.584466 14 6 0 -0.679190 1.269283 -0.724859 15 1 0 -0.792682 2.295886 -0.346653 16 1 0 -0.988992 1.330231 -1.785105 17 6 0 -0.679194 -1.269273 -0.724867 18 1 0 -0.792690 -2.295879 -0.346670 19 1 0 -0.988998 -1.330212 -1.785114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442383 1.392080 0.000000 4 C 2.791073 2.408560 1.403559 0.000000 5 C 2.408559 2.791074 2.432884 1.396500 0.000000 6 C 1.392080 2.442384 2.827747 2.432884 1.403558 7 H 3.434035 2.160146 1.087993 2.166299 3.417673 8 H 3.879800 3.393552 2.158571 1.089542 2.157525 9 H 3.393551 3.879801 3.417797 2.157525 1.089542 10 H 2.160146 3.434035 3.915720 3.417673 2.166299 11 S 2.531109 2.531110 3.729464 4.593732 4.593730 12 O 3.793934 3.793938 5.034441 5.997814 5.997811 13 O 3.051178 3.051177 3.869413 4.487580 4.487580 14 C 2.419412 1.496022 2.574459 3.805068 4.245425 15 H 3.363995 2.185580 2.765565 4.102688 4.821249 16 H 2.920851 2.177683 3.266401 4.512725 4.907137 17 C 1.496021 2.419413 3.715673 4.245424 3.805066 18 H 2.185580 3.363997 4.542322 4.821248 4.102686 19 H 2.177683 2.920852 4.265258 4.907136 4.512724 6 7 8 9 10 6 C 0.000000 7 H 3.915720 0.000000 8 H 3.417796 2.487136 0.000000 9 H 2.158571 4.314054 2.483216 0.000000 10 H 1.087993 5.003678 4.314054 2.487136 0.000000 11 S 3.729461 4.267077 5.561255 5.561253 4.267071 12 O 5.034434 5.446561 6.962420 6.962415 5.446549 13 O 3.869413 4.388026 5.322713 5.322713 4.388025 14 C 3.715673 2.856929 4.697403 5.326290 4.567728 15 H 4.542321 2.635626 4.814699 5.880787 5.470120 16 H 4.265258 3.476307 5.412284 5.991600 5.039513 17 C 2.574457 4.567729 5.326289 4.697400 2.856924 18 H 2.765561 5.470122 5.880786 4.814695 2.635620 19 H 3.266399 5.039514 5.991599 5.412283 3.476304 11 12 13 14 15 11 S 0.000000 12 O 1.442491 0.000000 13 O 1.445963 2.448312 0.000000 14 C 1.812970 2.703914 2.720665 0.000000 15 H 2.493459 3.196003 3.052465 1.099925 0.000000 16 H 2.442235 2.884077 3.641175 1.106261 1.743609 17 C 1.812968 2.703906 2.720668 2.538555 3.586960 18 H 2.493458 3.195992 3.052471 3.586960 4.591764 19 H 2.442233 2.884069 3.641177 2.824446 3.905931 16 17 18 19 16 H 0.000000 17 C 2.824446 0.000000 18 H 3.905931 1.099925 0.000000 19 H 2.660442 1.106262 1.743609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591480 0.7468189 0.6798701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6401179860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.801434084177E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002042580 -0.000176468 0.005485183 2 6 -0.002042695 0.000176231 0.005485230 3 6 -0.000408973 0.000307349 -0.000058541 4 6 0.001011592 -0.000064511 -0.003473046 5 6 0.001011700 0.000064627 -0.003473010 6 6 -0.000408743 -0.000307408 -0.000058554 7 1 0.000027835 0.000021684 -0.000138252 8 1 0.000203918 -0.000012947 -0.000540090 9 1 0.000203933 0.000012970 -0.000540081 10 1 0.000027867 -0.000021689 -0.000138253 11 16 0.000217416 0.000000163 -0.008115765 12 8 0.001132717 0.000000325 -0.006446287 13 8 0.003250308 -0.000000065 -0.004869184 14 6 -0.001180293 0.002928229 0.006498864 15 1 -0.000048780 -0.000075137 0.001312627 16 1 0.000136859 0.001106476 0.000628883 17 6 -0.001180174 -0.002928451 0.006498775 18 1 -0.000048774 0.000075118 0.001312630 19 1 0.000136866 -0.001106498 0.000628872 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115765 RMS 0.002478566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005018718 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37186 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695079 -0.712390 -0.545096 2 6 0 0.695083 0.712393 -0.545092 3 6 0 1.817803 1.414418 -0.117431 4 6 0 2.915806 0.698106 0.384116 5 6 0 2.915802 -0.698122 0.384112 6 6 0 1.817795 -1.414424 -0.117439 7 1 0 1.825111 2.502362 -0.115486 8 1 0 3.766796 1.241357 0.793804 9 1 0 3.766788 -1.241380 0.793798 10 1 0 1.825096 -2.502368 -0.115500 11 16 0 -1.621629 0.000003 0.157533 12 8 0 -3.011068 0.000000 -0.228434 13 8 0 -1.351718 0.000001 1.577826 14 6 0 -0.681014 1.275096 -0.712310 15 1 0 -0.793146 2.295855 -0.316156 16 1 0 -0.985988 1.355778 -1.772378 17 6 0 -0.681019 -1.275087 -0.712319 18 1 0 -0.793154 -2.295849 -0.316173 19 1 0 -0.985994 -1.355759 -1.772388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442686 1.391486 0.000000 4 C 2.790083 2.407331 1.403660 0.000000 5 C 2.407331 2.790084 2.433099 1.396228 0.000000 6 C 1.391486 2.442687 2.828842 2.433098 1.403660 7 H 3.434554 2.159980 1.087970 2.166692 3.417938 8 H 3.878817 3.392325 2.158442 1.089564 2.157224 9 H 3.392324 3.878818 3.417915 2.157224 1.089564 10 H 2.159980 3.434555 3.916793 3.417938 2.166693 11 S 2.523555 2.523556 3.729057 4.596412 4.596411 12 O 3.787255 3.787258 5.032980 5.999200 5.999198 13 O 3.033757 3.033756 3.862685 4.485984 4.485984 14 C 2.423158 1.496074 2.572427 3.804232 4.246507 15 H 3.364040 2.185083 2.762875 4.098721 4.817735 16 H 2.934199 2.178572 3.256307 4.506329 4.908454 17 C 1.496074 2.423158 3.719064 4.246505 3.804231 18 H 2.185083 3.364041 4.541220 4.817734 4.098718 19 H 2.178572 2.934200 4.274815 4.908453 4.506328 6 7 8 9 10 6 C 0.000000 7 H 3.916793 0.000000 8 H 3.417915 2.487384 0.000000 9 H 2.158442 4.314222 2.482737 0.000000 10 H 1.087970 5.004730 4.314222 2.487384 0.000000 11 S 3.729055 4.268063 5.566051 5.566049 4.268058 12 O 5.032974 5.446393 6.966015 6.966011 5.446382 13 O 3.862685 4.384217 5.324926 5.324926 4.384216 14 C 3.719064 2.853602 4.696012 5.327660 4.572308 15 H 4.541219 2.634043 4.810098 5.876822 5.469772 16 H 4.274815 3.458646 5.402531 5.993278 5.052992 17 C 2.572424 4.572310 5.327659 4.696010 2.853598 18 H 2.762872 5.469773 5.876821 4.810095 2.634038 19 H 3.256306 5.052992 5.993276 5.402530 3.458643 11 12 13 14 15 11 S 0.000000 12 O 1.442051 0.000000 13 O 1.445713 2.452757 0.000000 14 C 1.807553 2.699844 2.705630 0.000000 15 H 2.486303 3.193403 3.028220 1.100664 0.000000 16 H 2.442687 2.884933 3.632597 1.106012 1.743995 17 C 1.807552 2.699837 2.705633 2.550183 3.594600 18 H 2.486303 3.193393 3.028226 3.594600 4.591704 19 H 2.442686 2.884926 3.632599 2.852749 3.935999 16 17 18 19 16 H 0.000000 17 C 2.852750 0.000000 18 H 3.936000 1.100664 0.000000 19 H 2.711537 1.106013 1.743995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680681 0.7482694 0.6793457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7792290870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.813989511217E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001564417 -0.000130443 0.004696031 2 6 -0.001564500 0.000130241 0.004696053 3 6 -0.000196388 0.000192596 0.000148237 4 6 0.001255594 -0.000041512 -0.003347168 5 6 0.001255685 0.000041627 -0.003347146 6 6 -0.000196198 -0.000192639 0.000148219 7 1 0.000022533 0.000012917 -0.000078527 8 1 0.000221267 -0.000012716 -0.000536871 9 1 0.000221280 0.000012737 -0.000536865 10 1 0.000022562 -0.000012920 -0.000078528 11 16 -0.001123480 0.000000083 -0.006079571 12 8 0.000557783 0.000000305 -0.006220668 13 8 0.002093331 -0.000000074 -0.003621835 14 6 -0.000655617 0.002691718 0.005436027 15 1 0.000008394 -0.000066998 0.001087140 16 1 0.000144669 0.000937406 0.000556168 17 6 -0.000655565 -0.002691889 0.005435997 18 1 0.000008396 0.000066983 0.001087145 19 1 0.000144672 -0.000937422 0.000556162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220668 RMS 0.002091987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005772461 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61591 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691772 -0.712619 -0.534489 2 6 0 0.691775 0.712622 -0.534485 3 6 0 1.817578 1.414811 -0.116897 4 6 0 2.919175 0.697989 0.376094 5 6 0 2.919171 -0.698005 0.376091 6 6 0 1.817570 -1.414817 -0.116905 7 1 0 1.825760 2.502736 -0.116975 8 1 0 3.773716 1.241143 0.778495 9 1 0 3.773709 -1.241165 0.778489 10 1 0 1.825745 -2.502742 -0.116989 11 16 0 -1.623045 0.000003 0.152713 12 8 0 -3.010404 0.000001 -0.239536 13 8 0 -1.349048 0.000001 1.572123 14 6 0 -0.682165 1.281000 -0.699962 15 1 0 -0.792618 2.295820 -0.286634 16 1 0 -0.982420 1.380624 -1.759454 17 6 0 -0.682169 -1.280991 -0.699971 18 1 0 -0.792627 -2.295814 -0.286651 19 1 0 -0.982425 -1.380606 -1.759463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391000 0.000000 4 C 2.789319 2.406383 1.403706 0.000000 5 C 2.406382 2.789320 2.433215 1.395994 0.000000 6 C 1.391000 2.442905 2.829629 2.433214 1.403706 7 H 3.434931 2.159802 1.087956 2.166976 3.418099 8 H 3.878078 3.391403 2.158324 1.089579 2.156958 9 H 3.391402 3.878079 3.417949 2.156958 1.089579 10 H 2.159802 3.434932 3.917562 3.418099 2.166976 11 S 2.517628 2.517629 3.729914 4.600961 4.600960 12 O 3.781657 3.781660 5.032508 6.002174 6.002172 13 O 3.018375 3.018374 3.857719 4.487248 4.487248 14 C 2.426849 1.496044 2.570328 3.803609 4.247819 15 H 3.363859 2.184347 2.760093 4.095080 4.814516 16 H 2.947053 2.179382 3.246406 4.499888 4.909547 17 C 1.496043 2.426850 3.722373 4.247818 3.803608 18 H 2.184347 3.363860 4.539904 4.814515 4.095078 19 H 2.179382 2.947053 4.283970 4.909546 4.499887 6 7 8 9 10 6 C 0.000000 7 H 3.917562 0.000000 8 H 3.417948 2.487573 0.000000 9 H 2.158324 4.314297 2.482308 0.000000 10 H 1.087956 5.005478 4.314297 2.487573 0.000000 11 S 3.729912 4.269738 5.572886 5.572885 4.269734 12 O 5.032503 5.446759 6.971449 6.971446 5.446749 13 O 3.857720 4.381340 5.330384 5.330383 4.381340 14 C 3.722373 2.849947 4.694923 5.329347 4.576699 15 H 4.539903 2.632015 4.806064 5.873338 5.469077 16 H 4.283970 3.441329 5.392724 5.994639 5.065966 17 C 2.570326 4.576700 5.329346 4.694921 2.849944 18 H 2.760090 5.469079 5.873337 4.806061 2.632010 19 H 3.246405 5.065966 5.994637 5.392723 3.441327 11 12 13 14 15 11 S 0.000000 12 O 1.441743 0.000000 13 O 1.445614 2.458092 0.000000 14 C 1.803680 2.696970 2.692222 0.000000 15 H 2.480607 3.192425 3.005890 1.101318 0.000000 16 H 2.443951 2.885998 3.624905 1.105713 1.744364 17 C 1.803679 2.696964 2.692225 2.561990 3.602308 18 H 2.480607 3.192416 3.005896 3.602308 4.591634 19 H 2.443949 2.885992 3.624907 2.880424 3.965017 16 17 18 19 16 H 0.000000 17 C 2.880425 0.000000 18 H 3.965018 1.101318 0.000000 19 H 2.761230 1.105713 1.744364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763231 0.7491890 0.6784550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8739916231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824749439980E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138260 -0.000096968 0.004011340 2 6 -0.001138315 0.000096798 0.004011344 3 6 0.000008410 0.000101286 0.000275419 4 6 0.001466541 -0.000027401 -0.003212486 5 6 0.001466617 0.000027512 -0.003212478 6 6 0.000008565 -0.000101316 0.000275404 7 1 0.000020878 0.000006587 -0.000027795 8 1 0.000229428 -0.000011545 -0.000522723 9 1 0.000229439 0.000011564 -0.000522720 10 1 0.000020903 -0.000006588 -0.000027798 11 16 -0.001866451 0.000000039 -0.004555361 12 8 0.000217114 0.000000283 -0.005856088 13 8 0.000842483 -0.000000081 -0.002621557 14 6 -0.000354193 0.002246330 0.004609504 15 1 0.000029508 -0.000069505 0.000893458 16 1 0.000140999 0.000766135 0.000489783 17 6 -0.000354176 -0.002246470 0.004609511 18 1 0.000029508 0.000069493 0.000893465 19 1 0.000141000 -0.000766149 0.000489780 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856088 RMS 0.001791110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347939 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85995 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689050 -0.712804 -0.523980 2 6 0 0.689053 0.712807 -0.523975 3 6 0 1.817860 1.415054 -0.116026 4 6 0 2.923595 0.697884 0.367194 5 6 0 2.923591 -0.697899 0.367191 6 6 0 1.817853 -1.415060 -0.116034 7 1 0 1.826508 2.502969 -0.117233 8 1 0 3.781988 1.240980 0.761417 9 1 0 3.781981 -1.241002 0.761411 10 1 0 1.826494 -2.502976 -0.117247 11 16 0 -1.625252 0.000003 0.148553 12 8 0 -3.010176 0.000001 -0.251538 13 8 0 -1.348608 0.000001 1.567442 14 6 0 -0.682827 1.286511 -0.687783 15 1 0 -0.791613 2.295498 -0.258505 16 1 0 -0.978454 1.403866 -1.746455 17 6 0 -0.682831 -1.286502 -0.687791 18 1 0 -0.791622 -2.295493 -0.258522 19 1 0 -0.978460 -1.403848 -1.746464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788803 2.405740 1.403739 0.000000 5 C 2.405739 2.788804 2.433250 1.395782 0.000000 6 C 1.390604 2.443035 2.830114 2.433250 1.403739 7 H 3.435179 2.159612 1.087951 2.167165 3.418160 8 H 3.877600 3.390788 2.158241 1.089589 2.156736 9 H 3.390788 3.877601 3.417938 2.156736 1.089589 10 H 2.159612 3.435179 3.918039 3.418159 2.167165 11 S 2.513242 2.513243 3.731942 4.607260 4.607260 12 O 3.777114 3.777117 5.032959 6.006623 6.006621 13 O 3.005692 3.005691 3.855251 4.492143 4.492143 14 C 2.430255 1.496003 2.568436 3.803385 4.249365 15 H 3.363439 2.183520 2.757687 4.092267 4.811930 16 H 2.958937 2.180046 3.236943 4.493541 4.910282 17 C 1.496002 2.430255 3.725423 4.249364 3.803383 18 H 2.183520 3.363440 4.538486 4.811929 4.092265 19 H 2.180046 2.958937 4.292312 4.910281 4.493540 6 7 8 9 10 6 C 0.000000 7 H 3.918039 0.000000 8 H 3.417937 2.487678 0.000000 9 H 2.158241 4.314303 2.481982 0.000000 10 H 1.087951 5.005945 4.314303 2.487679 0.000000 11 S 3.731940 4.272017 5.581565 5.581564 4.272014 12 O 5.032954 5.447605 6.978510 6.978507 5.447597 13 O 3.855251 4.379993 5.339730 5.339730 4.379993 14 C 3.725424 2.846412 4.694340 5.331322 4.580656 15 H 4.538486 2.630126 4.803132 5.870675 5.468070 16 H 4.292313 3.424939 5.383100 5.995537 5.077939 17 C 2.568434 4.580657 5.331321 4.694338 2.846409 18 H 2.757684 5.468071 5.870675 4.803130 2.630122 19 H 3.236942 5.077939 5.995536 5.383099 3.424937 11 12 13 14 15 11 S 0.000000 12 O 1.441558 0.000000 13 O 1.445606 2.463635 0.000000 14 C 1.800757 2.694805 2.680375 0.000000 15 H 2.475873 3.192394 2.985571 1.101893 0.000000 16 H 2.445452 2.886782 3.617978 1.105420 1.744681 17 C 1.800757 2.694800 2.680378 2.573013 3.609273 18 H 2.475873 3.192386 2.985577 3.609273 4.590991 19 H 2.445451 2.886776 3.617980 2.906242 3.991754 16 17 18 19 16 H 0.000000 17 C 2.906242 0.000000 18 H 3.991755 1.101894 0.000000 19 H 2.807715 1.105420 1.744681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842458 0.7495400 0.6772125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9291288614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.834041577657E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779565 -0.000072936 0.003445739 2 6 -0.000779600 0.000072793 0.003445731 3 6 0.000192817 0.000035066 0.000335437 4 6 0.001620546 -0.000017931 -0.003076738 5 6 0.001620608 0.000018032 -0.003076743 6 6 0.000192942 -0.000035086 0.000335421 7 1 0.000023126 0.000002143 0.000008525 8 1 0.000230068 -0.000010386 -0.000502818 9 1 0.000230078 0.000010402 -0.000502819 10 1 0.000023147 -0.000002144 0.000008522 11 16 -0.002233742 0.000000014 -0.003382898 12 8 0.000040298 0.000000259 -0.005432225 13 8 -0.000383053 -0.000000084 -0.001803439 14 6 -0.000164811 0.001768273 0.003941751 15 1 0.000033876 -0.000071388 0.000730228 16 1 0.000132101 0.000609387 0.000427155 17 6 -0.000164810 -0.001768394 0.003941778 18 1 0.000033875 0.000071378 0.000730237 19 1 0.000132100 -0.000609401 0.000427155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432225 RMS 0.001561720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618770 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10394 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686982 -0.712950 -0.513638 2 6 0 0.686985 0.712953 -0.513634 3 6 0 1.818719 1.415165 -0.114936 4 6 0 2.929028 0.697786 0.357491 5 6 0 2.929024 -0.697801 0.357488 6 6 0 1.818712 -1.415171 -0.114944 7 1 0 1.827491 2.503084 -0.116442 8 1 0 3.791453 1.240877 0.742834 9 1 0 3.791447 -1.240898 0.742827 10 1 0 1.827478 -2.503090 -0.116457 11 16 0 -1.628056 0.000003 0.145068 12 8 0 -3.010213 0.000002 -0.264183 13 8 0 -1.350932 0.000001 1.563899 14 6 0 -0.683076 1.291351 -0.675868 15 1 0 -0.790415 2.294818 -0.232247 16 1 0 -0.974204 1.424810 -1.733618 17 6 0 -0.683081 -1.291343 -0.675876 18 1 0 -0.790424 -2.294812 -0.232263 19 1 0 -0.974210 -1.424793 -1.733627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788515 2.405379 1.403782 0.000000 5 C 2.405378 2.788516 2.433226 1.395587 0.000000 6 C 1.390282 2.443086 2.830336 2.433225 1.403782 7 H 3.435317 2.159418 1.087955 2.167278 3.418135 8 H 3.877358 3.390448 2.158199 1.089593 2.156559 9 H 3.390448 3.877359 3.417906 2.156559 1.089593 10 H 2.159418 3.435317 3.918265 3.418135 2.167278 11 S 2.510297 2.510298 3.735042 4.615088 4.615087 12 O 3.773562 3.773565 5.034237 6.012317 6.012315 13 O 2.996256 2.996255 3.855887 4.501153 4.501153 14 C 2.433229 1.495972 2.566896 3.803610 4.251097 15 H 3.362819 2.182701 2.755927 4.090545 4.810175 16 H 2.969496 2.180516 3.228103 4.487373 4.910539 17 C 1.495972 2.433229 3.728115 4.251096 3.803609 18 H 2.182702 3.362819 4.537105 4.810174 4.090543 19 H 2.180516 2.969496 4.299532 4.910538 4.487373 6 7 8 9 10 6 C 0.000000 7 H 3.918265 0.000000 8 H 3.417906 2.487704 0.000000 9 H 2.158199 4.314263 2.481775 0.000000 10 H 1.087955 5.006173 4.314263 2.487704 0.000000 11 S 3.735041 4.274880 5.591795 5.591794 4.274878 12 O 5.034233 5.448910 6.986881 6.986879 5.448903 13 O 3.855887 4.380792 5.353321 5.353321 4.380792 14 C 3.728116 2.843273 4.694324 5.333511 4.584060 15 H 4.537105 2.628729 4.801572 5.869030 5.466872 16 H 4.299533 3.409901 5.373838 5.995850 5.088520 17 C 2.566895 4.584061 5.333510 4.694323 2.843270 18 H 2.755925 5.466873 5.869029 4.801570 2.628726 19 H 3.228102 5.088519 5.995848 5.373837 3.409900 11 12 13 14 15 11 S 0.000000 12 O 1.441473 0.000000 13 O 1.445641 2.468825 0.000000 14 C 1.798472 2.693071 2.670238 0.000000 15 H 2.471878 3.192914 2.967575 1.102391 0.000000 16 H 2.446846 2.886979 3.611872 1.105171 1.744937 17 C 1.798471 2.693066 2.670241 2.582694 3.615090 18 H 2.471878 3.192907 2.967580 3.615090 4.589630 19 H 2.446845 2.886973 3.611874 2.929344 4.015399 16 17 18 19 16 H 0.000000 17 C 2.929344 0.000000 18 H 4.015399 1.102391 0.000000 19 H 2.849603 1.105171 1.744937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919006 0.7493136 0.6756489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9471124777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.842192066091E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491872 -0.000055008 0.002995738 2 6 -0.000491896 0.000054891 0.002995720 3 6 0.000348762 -0.000008186 0.000342731 4 6 0.001710945 -0.000010800 -0.002943429 5 6 0.001710996 0.000010892 -0.002943442 6 6 0.000348860 0.000008172 0.000342718 7 1 0.000028314 -0.000000923 0.000029635 8 1 0.000225155 -0.000009578 -0.000480508 9 1 0.000225163 0.000009592 -0.000480510 10 1 0.000028331 0.000000922 0.000029633 11 16 -0.002376533 0.000000006 -0.002470128 12 8 -0.000029020 0.000000232 -0.005012399 13 8 -0.001482927 -0.000000084 -0.001139297 14 6 -0.000031369 0.001344368 0.003400947 15 1 0.000032376 -0.000068462 0.000597053 16 1 0.000121858 0.000476694 0.000368743 17 6 -0.000031376 -0.001344476 0.003400986 18 1 0.000032375 0.000068455 0.000597063 19 1 0.000121857 -0.000476707 0.000368745 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012399 RMS 0.001397169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471215 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34789 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685578 -0.713059 -0.503553 2 6 0 0.685581 0.713061 -0.503549 3 6 0 1.820164 1.415177 -0.113773 4 6 0 2.935298 0.697697 0.347163 5 6 0 2.935295 -0.697712 0.347159 6 6 0 1.820158 -1.415183 -0.113781 7 1 0 1.828823 2.503108 -0.114953 8 1 0 3.801815 1.240825 0.723161 9 1 0 3.801809 -1.240846 0.723155 10 1 0 1.828811 -2.503114 -0.114968 11 16 0 -1.631269 0.000003 0.142268 12 8 0 -3.010353 0.000003 -0.277190 13 8 0 -1.356223 0.000001 1.561552 14 6 0 -0.682949 1.295404 -0.664357 15 1 0 -0.789150 2.293837 -0.208238 16 1 0 -0.969764 1.443056 -1.721202 17 6 0 -0.682954 -1.295396 -0.664365 18 1 0 -0.789158 -2.293832 -0.208254 19 1 0 -0.969770 -1.443040 -1.721212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403839 0.000000 5 C 2.405239 2.788404 2.433162 1.395410 0.000000 6 C 1.390026 2.443074 2.830361 2.433161 1.403838 7 H 3.435368 2.159231 1.087966 2.167336 3.418051 8 H 3.877297 3.390320 2.158193 1.089594 2.156423 9 H 3.390320 3.877297 3.417868 2.156424 1.089594 10 H 2.159231 3.435368 3.918301 3.418051 2.167336 11 S 2.508649 2.508649 3.739073 4.624099 4.624099 12 O 3.770889 3.770891 5.036201 6.018917 6.018916 13 O 2.990329 2.990328 3.859907 4.514275 4.514275 14 C 2.435703 1.495946 2.565748 3.804226 4.252924 15 H 3.362061 2.181946 2.754902 4.089944 4.809295 16 H 2.978533 2.180766 3.219986 4.481429 4.910244 17 C 1.495946 2.435703 3.730410 4.252923 3.804225 18 H 2.181946 3.362062 4.535883 4.809294 4.089943 19 H 2.180766 2.978533 4.305461 4.910243 4.481429 6 7 8 9 10 6 C 0.000000 7 H 3.918301 0.000000 8 H 3.417868 2.487668 0.000000 9 H 2.158193 4.314196 2.481672 0.000000 10 H 1.087966 5.006222 4.314196 2.487668 0.000000 11 S 3.739072 4.278310 5.603167 5.603166 4.278307 12 O 5.036198 5.450641 6.996140 6.996138 5.450635 13 O 3.859907 4.384146 5.371025 5.371025 4.384147 14 C 3.730410 2.840667 4.694815 5.335804 4.586884 15 H 4.535883 2.627980 4.801385 5.868422 5.465634 16 H 4.305462 3.396445 5.365052 5.995509 5.097477 17 C 2.565747 4.586885 5.335804 4.694814 2.840665 18 H 2.754901 5.465635 5.868422 4.801383 2.627977 19 H 3.219985 5.097477 5.995508 5.365051 3.396444 11 12 13 14 15 11 S 0.000000 12 O 1.441464 0.000000 13 O 1.445689 2.473281 0.000000 14 C 1.796669 2.691612 2.661962 0.000000 15 H 2.468540 3.193771 2.952188 1.102810 0.000000 16 H 2.447961 2.886447 3.606693 1.104983 1.745139 17 C 1.796668 2.691608 2.661964 2.590801 3.619658 18 H 2.468540 3.193765 2.952193 3.619658 4.587668 19 H 2.447960 2.886443 3.606695 2.949285 4.035587 16 17 18 19 16 H 0.000000 17 C 2.949286 0.000000 18 H 4.035587 1.102810 0.000000 19 H 2.886096 1.104983 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992013 0.7485497 0.6738198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309332799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.849509398669E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271164 -0.000041011 0.002646392 2 6 -0.000271180 0.000040915 0.002646375 3 6 0.000472417 -0.000033210 0.000313257 4 6 0.001744888 -0.000005135 -0.002814702 5 6 0.001744929 0.000005214 -0.002814716 6 6 0.000472495 0.000033202 0.000313247 7 1 0.000034858 -0.000002913 0.000038199 8 1 0.000216784 -0.000009046 -0.000457536 9 1 0.000216791 0.000009058 -0.000457539 10 1 0.000034872 0.000002912 0.000038198 11 16 -0.002392940 0.000000001 -0.001764538 12 8 -0.000032035 0.000000205 -0.004638048 13 8 -0.002390628 -0.000000081 -0.000619769 14 6 0.000068165 0.001004400 0.002975364 15 1 0.000029791 -0.000061571 0.000493030 16 1 0.000112005 0.000371420 0.000317167 17 6 0.000068157 -0.001004495 0.002975409 18 1 0.000029790 0.000061565 0.000493039 19 1 0.000112005 -0.000371432 0.000317171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638048 RMS 0.001287163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933172 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59186 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684787 -0.713133 -0.493803 2 6 0 0.684790 0.713135 -0.493799 3 6 0 1.822142 1.415124 -0.112676 4 6 0 2.942152 0.697619 0.336443 5 6 0 2.942148 -0.697633 0.336439 6 6 0 1.822135 -1.415131 -0.112684 7 1 0 1.830561 2.503072 -0.113160 8 1 0 3.812706 1.240812 0.702891 9 1 0 3.812700 -1.240833 0.702884 10 1 0 1.830549 -2.503078 -0.113175 11 16 0 -1.634721 0.000003 0.140125 12 8 0 -3.010467 0.000003 -0.290311 13 8 0 -1.364297 0.000000 1.560338 14 6 0 -0.682483 1.298686 -0.653338 15 1 0 -0.787858 2.292657 -0.186567 16 1 0 -0.965229 1.458587 -1.709373 17 6 0 -0.682488 -1.298678 -0.653346 18 1 0 -0.787867 -2.292652 -0.186582 19 1 0 -0.965235 -1.458571 -1.709382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788409 2.405250 1.403903 0.000000 5 C 2.405249 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 H 3.435355 2.159062 1.087980 2.167357 3.417935 8 H 3.877352 3.390335 2.158212 1.089590 2.156323 9 H 3.390334 3.877352 3.417831 2.156323 1.089590 10 H 2.159062 3.435355 3.918211 3.417935 2.167357 11 S 2.508095 2.508095 3.743845 4.633893 4.633893 12 O 3.768935 3.768937 5.038673 6.026040 6.026038 13 O 2.987775 2.987775 3.867162 4.531015 4.531015 14 C 2.437683 1.495914 2.564960 3.805118 4.254751 15 H 3.361228 2.181278 2.754564 4.090313 4.809191 16 H 2.986057 2.180799 3.212595 4.475719 4.909403 17 C 1.495914 2.437683 3.732321 4.254750 3.805118 18 H 2.181278 3.361228 4.534889 4.809191 4.090312 19 H 2.180799 2.986056 4.310112 4.909402 4.475719 6 7 8 9 10 6 C 0.000000 7 H 3.918211 0.000000 8 H 3.417830 2.487597 0.000000 9 H 2.158212 4.314119 2.481645 0.000000 10 H 1.087980 5.006150 4.314119 2.487597 0.000000 11 S 3.743844 4.282252 5.615226 5.615226 4.282250 12 O 5.038670 5.452731 7.005836 7.005834 5.452726 13 O 3.867163 4.390112 5.392234 5.392235 4.390113 14 C 3.732321 2.838613 4.695682 5.338086 4.589174 15 H 4.534889 2.627885 4.802364 5.868714 5.464478 16 H 4.310113 3.384565 5.356781 5.994536 5.104803 17 C 2.564959 4.589174 5.338086 4.695681 2.838612 18 H 2.754563 5.464478 5.868714 4.802363 2.627883 19 H 3.212595 5.104803 5.994535 5.356781 3.384565 11 12 13 14 15 11 S 0.000000 12 O 1.441511 0.000000 13 O 1.445730 2.476848 0.000000 14 C 1.795249 2.690329 2.655526 0.000000 15 H 2.465799 3.194842 2.939428 1.103158 0.000000 16 H 2.448740 2.885169 3.602463 1.104863 1.745300 17 C 1.795248 2.690326 2.655528 2.597365 3.623076 18 H 2.465799 3.194836 2.939432 3.623076 4.585309 19 H 2.448740 2.885165 3.602465 2.966083 4.052424 16 17 18 19 16 H 0.000000 17 C 2.966083 0.000000 18 H 4.052425 1.103158 0.000000 19 H 2.917159 1.104864 1.745299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060440 0.7473359 0.6717992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856023083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.856249340405E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108447 -0.000029958 0.002377560 2 6 -0.000108458 0.000029878 0.002377542 3 6 0.000563884 -0.000045807 0.000262572 4 6 0.001736487 -0.000000871 -0.002692362 5 6 0.001736521 0.000000940 -0.002692378 6 6 0.000563945 0.000045802 0.000262566 7 1 0.000041279 -0.000004034 0.000038320 8 1 0.000206770 -0.000008588 -0.000434860 9 1 0.000206776 0.000008598 -0.000434863 10 1 0.000041289 0.000004034 0.000038320 11 16 -0.002344051 0.000000000 -0.001227976 12 8 0.000002254 0.000000178 -0.004327030 13 8 -0.003083548 -0.000000075 -0.000233908 14 6 0.000141719 0.000748671 0.002652982 15 1 0.000027780 -0.000053529 0.000415202 16 1 0.000103155 0.000292279 0.000275035 17 6 0.000141711 -0.000748752 0.002653027 18 1 0.000027779 0.000053524 0.000415211 19 1 0.000103155 -0.000292292 0.000275039 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327030 RMS 0.001216337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223086 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83592 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684511 -0.713176 -0.484424 2 6 0 0.684514 0.713178 -0.484420 3 6 0 1.824556 1.415034 -0.111740 4 6 0 2.949336 0.697552 0.325545 5 6 0 2.949333 -0.697566 0.325541 6 6 0 1.824550 -1.415040 -0.111749 7 1 0 1.832693 2.502998 -0.111381 8 1 0 3.823792 1.240824 0.682446 9 1 0 3.823786 -1.240844 0.682439 10 1 0 1.832682 -2.503005 -0.111396 11 16 0 -1.638281 0.000003 0.138562 12 8 0 -3.010459 0.000004 -0.303390 13 8 0 -1.374702 0.000000 1.560085 14 6 0 -0.681737 1.301302 -0.642804 15 1 0 -0.786541 2.291364 -0.167004 16 1 0 -0.960687 1.471724 -1.698145 17 6 0 -0.681742 -1.301295 -0.642812 18 1 0 -0.786550 -2.291360 -0.167019 19 1 0 -0.960693 -1.471709 -1.698154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405350 2.788484 2.432985 1.395118 0.000000 6 C 1.389672 2.442924 2.830074 2.432985 1.403969 7 H 3.435297 2.158919 1.087995 2.167356 3.417806 8 H 3.877471 3.390435 2.158246 1.089585 2.156250 9 H 3.390435 3.877472 3.417796 2.156250 1.089585 10 H 2.158919 3.435297 3.918047 3.417806 2.167356 11 S 2.508406 2.508406 3.749160 4.644111 4.644111 12 O 3.767520 3.767521 5.041469 6.033349 6.033348 13 O 2.988143 2.988142 3.877186 4.550602 4.550602 14 C 2.439230 1.495867 2.564462 3.806167 4.256505 15 H 3.360359 2.180695 2.754785 4.091409 4.809684 16 H 2.992254 2.180644 3.205849 4.470229 4.908094 17 C 1.495867 2.439230 3.733900 4.256505 3.806166 18 H 2.180695 3.360360 4.534124 4.809684 4.091408 19 H 2.180644 2.992254 4.313653 4.908093 4.470228 6 7 8 9 10 6 C 0.000000 7 H 3.918047 0.000000 8 H 3.417796 2.487513 0.000000 9 H 2.158246 4.314042 2.481668 0.000000 10 H 1.087995 5.006003 4.314042 2.487513 0.000000 11 S 3.749160 4.286621 5.627583 5.627582 4.286620 12 O 5.041467 5.455087 7.015589 7.015588 5.455082 13 O 3.877187 4.398430 5.416109 5.416109 4.398431 14 C 3.733900 2.837048 4.696779 5.340273 4.591018 15 H 4.534124 2.628359 4.804204 5.869682 5.463460 16 H 4.313653 3.374065 5.348997 5.993028 5.110690 17 C 2.564462 4.591018 5.340272 4.696778 2.837047 18 H 2.754784 5.463460 5.869682 4.804202 2.628357 19 H 3.205849 5.110690 5.993028 5.348996 3.374065 11 12 13 14 15 11 S 0.000000 12 O 1.441594 0.000000 13 O 1.445753 2.479564 0.000000 14 C 1.794126 2.689150 2.650718 0.000000 15 H 2.463568 3.196051 2.929013 1.103445 0.000000 16 H 2.449202 2.883205 3.599089 1.104808 1.745431 17 C 1.794126 2.689147 2.650720 2.602598 3.625545 18 H 2.463568 3.196047 2.929017 3.625545 4.582724 19 H 2.449201 2.883201 3.599090 2.980130 4.066383 16 17 18 19 16 H 0.000000 17 C 2.980130 0.000000 18 H 4.066383 1.103445 0.000000 19 H 2.943433 1.104808 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123831 0.7457825 0.6696600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175069628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.862593988746E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007622 -0.000021255 0.002169021 2 6 0.000007614 0.000021189 0.002169006 3 6 0.000626691 -0.000051138 0.000203534 4 6 0.001699977 0.000002254 -0.002577871 5 6 0.001700005 -0.000002196 -0.002577886 6 6 0.000626739 0.000051136 0.000203532 7 1 0.000046666 -0.000004541 0.000033790 8 1 0.000196279 -0.000008087 -0.000413144 9 1 0.000196283 0.000008096 -0.000413147 10 1 0.000046675 0.000004540 0.000033790 11 16 -0.002265482 0.000000001 -0.000827321 12 8 0.000055323 0.000000152 -0.004078208 13 8 -0.003576605 -0.000000067 0.000038557 14 6 0.000194007 0.000564660 0.002416156 15 1 0.000026675 -0.000046544 0.000358875 16 1 0.000095428 0.000235168 0.000243115 17 6 0.000194000 -0.000564730 0.002416198 18 1 0.000026676 0.000046541 0.000358884 19 1 0.000095428 -0.000235178 0.000243119 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078208 RMS 0.001169229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582577 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.08006 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684641 -0.713193 -0.475410 2 6 0 0.684644 0.713194 -0.475406 3 6 0 1.827303 1.414923 -0.111018 4 6 0 2.956658 0.697496 0.314613 5 6 0 2.956655 -0.697510 0.314610 6 6 0 1.827297 -1.414929 -0.111026 7 1 0 1.835167 2.502904 -0.109813 8 1 0 3.834835 1.240851 0.662107 9 1 0 3.834830 -1.240870 0.662100 10 1 0 1.835156 -2.502910 -0.109828 11 16 0 -1.641866 0.000003 0.137477 12 8 0 -3.010272 0.000004 -0.316363 13 8 0 -1.386913 0.000000 1.560575 14 6 0 -0.680772 1.303396 -0.632671 15 1 0 -0.785185 2.290008 -0.149126 16 1 0 -0.956203 1.482959 -1.687418 17 6 0 -0.680777 -1.303389 -0.632679 18 1 0 -0.785194 -2.290004 -0.149141 19 1 0 -0.956209 -1.482944 -1.687427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389558 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389558 2.442813 2.829852 2.432893 1.404032 7 H 3.435207 2.158801 1.088010 2.167343 3.417677 8 H 3.877622 3.390584 2.158288 1.089578 2.156199 9 H 3.390584 3.877623 3.417764 2.156199 1.089578 10 H 2.158801 3.435208 3.917841 3.417677 2.167343 11 S 2.509365 2.509365 3.754848 4.654492 4.654492 12 O 3.766474 3.766476 5.044432 6.040603 6.040602 13 O 2.990855 2.990854 3.889397 4.572256 4.572257 14 C 2.440433 1.495804 2.564177 3.807278 4.258150 15 H 3.359474 2.180183 2.755416 4.092987 4.810580 16 H 2.997402 2.180342 3.199621 4.464927 4.906427 17 C 1.495804 2.440433 3.735212 4.258149 3.807277 18 H 2.180183 3.359474 4.533550 4.810580 4.092986 19 H 2.180342 2.997401 4.316322 4.906426 4.464926 6 7 8 9 10 6 C 0.000000 7 H 3.917841 0.000000 8 H 3.417764 2.487430 0.000000 9 H 2.158288 4.313971 2.481721 0.000000 10 H 1.088010 5.005814 4.313971 2.487430 0.000000 11 S 3.754847 4.291320 5.639964 5.639964 4.291319 12 O 5.044430 5.457605 7.025140 7.025139 5.457602 13 O 3.889398 4.408687 5.441838 5.441839 4.408688 14 C 3.735213 2.835869 4.697986 5.342320 4.592518 15 H 4.533550 2.629281 4.806601 5.871092 5.462582 16 H 4.316323 3.364651 5.341623 5.991117 5.115431 17 C 2.564176 4.592518 5.342319 4.697985 2.835868 18 H 2.755416 5.462582 5.871092 4.806600 2.629279 19 H 3.199621 5.115431 5.991116 5.341622 3.364650 11 12 13 14 15 11 S 0.000000 12 O 1.441703 0.000000 13 O 1.445756 2.481571 0.000000 14 C 1.793227 2.688020 2.647225 0.000000 15 H 2.461741 3.197358 2.920495 1.103686 0.000000 16 H 2.449395 2.880650 3.596406 1.104807 1.745542 17 C 1.793226 2.688017 2.647227 2.606784 3.627289 18 H 2.461741 3.197355 2.920499 3.627289 4.580012 19 H 2.449394 2.880647 3.596408 2.992000 4.078086 16 17 18 19 16 H 0.000000 17 C 2.992001 0.000000 18 H 4.078087 1.103686 0.000000 19 H 2.965903 1.104807 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182351 0.7439937 0.6674601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329236998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.868656780373E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088372 -0.000014514 0.002004044 2 6 0.000088366 0.000014460 0.002004033 3 6 0.000665990 -0.000052790 0.000144704 4 6 0.001646436 0.000004513 -0.002471887 5 6 0.001646458 -0.000004463 -0.002471898 6 6 0.000666028 0.000052788 0.000144705 7 1 0.000050680 -0.000004684 0.000027292 8 1 0.000185841 -0.000007551 -0.000392841 9 1 0.000185844 0.000007559 -0.000392844 10 1 0.000050687 0.000004684 0.000027292 11 16 -0.002175627 0.000000001 -0.000532335 12 8 0.000116429 0.000000130 -0.003880568 13 8 -0.003904607 -0.000000059 0.000221999 14 6 0.000229522 0.000436193 0.002244891 15 1 0.000026337 -0.000041422 0.000318986 16 1 0.000088697 0.000195116 0.000220251 17 6 0.000229515 -0.000436253 0.002244928 18 1 0.000026337 0.000041419 0.000318994 19 1 0.000088696 -0.000195125 0.000220255 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904607 RMS 0.001134440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116311 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32427 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685075 -0.713188 -0.466725 2 6 0 0.685078 0.713189 -0.466721 3 6 0 1.830290 1.414801 -0.110520 4 6 0 2.963988 0.697450 0.303729 5 6 0 2.963985 -0.697464 0.303725 6 6 0 1.830284 -1.414807 -0.110529 7 1 0 1.837915 2.502796 -0.108549 8 1 0 3.845693 1.240886 0.642016 9 1 0 3.845688 -1.240906 0.642009 10 1 0 1.837905 -2.502803 -0.108564 11 16 0 -1.645428 0.000003 0.136769 12 8 0 -3.009875 0.000005 -0.329227 13 8 0 -1.400459 0.000000 1.561605 14 6 0 -0.679645 1.305103 -0.622829 15 1 0 -0.783773 2.288610 -0.132475 16 1 0 -0.951820 1.492796 -1.677047 17 6 0 -0.679650 -1.305096 -0.622836 18 1 0 -0.783782 -2.288606 -0.132489 19 1 0 -0.951826 -1.492781 -1.677055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442690 1.389478 0.000000 4 C 2.788718 2.405676 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 H 3.435096 2.158707 1.088024 2.167323 3.417553 8 H 3.877786 3.390760 2.158335 1.089571 2.156166 9 H 3.390760 3.877786 3.417735 2.156166 1.089571 10 H 2.158707 3.435096 3.917612 3.417553 2.167323 11 S 2.510795 2.510795 3.760774 4.664871 4.664871 12 O 3.765661 3.765662 5.047443 6.047653 6.047652 13 O 2.995365 2.995365 3.903256 4.595334 4.595334 14 C 2.441378 1.495727 2.564033 3.808387 4.259673 15 H 3.358575 2.179724 2.756329 4.094848 4.811715 16 H 3.001777 2.179933 3.193779 4.459776 4.904511 17 C 1.495727 2.441378 3.736323 4.259673 3.808387 18 H 2.179724 3.358576 4.533109 4.811715 4.094848 19 H 2.179933 3.001777 4.318360 4.904510 4.459776 6 7 8 9 10 6 C 0.000000 7 H 3.917612 0.000000 8 H 3.417734 2.487355 0.000000 9 H 2.158335 4.313907 2.481792 0.000000 10 H 1.088024 5.005599 4.313907 2.487356 0.000000 11 S 3.760774 4.296258 5.652210 5.652210 4.296258 12 O 5.047441 5.460195 7.034338 7.034337 5.460193 13 O 3.903257 4.420461 5.468781 5.468781 4.420462 14 C 3.736323 2.834971 4.699217 5.344213 4.593764 15 H 4.533109 2.630532 4.809316 5.872752 5.461813 16 H 4.318361 3.356026 5.334571 5.988925 5.119327 17 C 2.564032 4.593764 5.344213 4.699216 2.834970 18 H 2.756329 5.461813 5.872752 4.809316 2.630531 19 H 3.193779 5.119327 5.988925 5.334570 3.356025 11 12 13 14 15 11 S 0.000000 12 O 1.441828 0.000000 13 O 1.445741 2.483035 0.000000 14 C 1.792488 2.686905 2.644734 0.000000 15 H 2.460216 3.198742 2.913408 1.103891 0.000000 16 H 2.449378 2.877609 3.594243 1.104845 1.745641 17 C 1.792488 2.686903 2.644736 2.610200 3.628501 18 H 2.460216 3.198739 2.913411 3.628501 4.577216 19 H 2.449377 2.877606 3.594244 3.002272 4.088140 16 17 18 19 16 H 0.000000 17 C 3.002272 0.000000 18 H 4.088141 1.103891 0.000000 19 H 2.985577 1.104846 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236516 0.7420534 0.6652394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370716604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874502016250E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143432 -0.000009376 0.001870216 2 6 0.000143428 0.000009331 0.001870204 3 6 0.000687059 -0.000052800 0.000090742 4 6 0.001583386 0.000006171 -0.002374287 5 6 0.001583402 -0.000006130 -0.002374294 6 6 0.000687090 0.000052799 0.000090744 7 1 0.000053338 -0.000004654 0.000020420 8 1 0.000175660 -0.000007028 -0.000374164 9 1 0.000175663 0.000007034 -0.000374166 10 1 0.000053343 0.000004654 0.000020421 11 16 -0.002083011 0.000000000 -0.000317189 12 8 0.000179854 0.000000111 -0.003720831 13 8 -0.004106090 -0.000000050 0.000339226 14 6 0.000252451 0.000348237 0.002120992 15 1 0.000026507 -0.000038046 0.000291058 16 1 0.000082768 0.000167552 0.000204409 17 6 0.000252445 -0.000348288 0.002121023 18 1 0.000026508 0.000038044 0.000291065 19 1 0.000082768 -0.000167561 0.000204413 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106090 RMS 0.001105220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814391 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56852 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685733 -0.713166 -0.458324 2 6 0 0.685736 0.713166 -0.458320 3 6 0 1.833443 1.414673 -0.110239 4 6 0 2.971249 0.697413 0.292926 5 6 0 2.971246 -0.697426 0.292922 6 6 0 1.833437 -1.414679 -0.110247 7 1 0 1.840871 2.502681 -0.107613 8 1 0 3.856293 1.240927 0.622226 9 1 0 3.856288 -1.240947 0.622219 10 1 0 1.840860 -2.502688 -0.107627 11 16 0 -1.648942 0.000003 0.136352 12 8 0 -3.009250 0.000005 -0.342003 13 8 0 -1.414974 0.000000 1.563007 14 6 0 -0.678399 1.306540 -0.613170 15 1 0 -0.782294 2.287173 -0.116646 16 1 0 -0.947558 1.501666 -1.666885 17 6 0 -0.678403 -1.306533 -0.613178 18 1 0 -0.782303 -2.287169 -0.116660 19 1 0 -0.947563 -1.501652 -1.666893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405866 1.404139 0.000000 5 C 2.405866 2.788852 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829352 2.432714 1.404139 7 H 3.434969 2.158633 1.088037 2.167298 3.417435 8 H 3.877953 3.390951 2.158383 1.089564 2.156146 9 H 3.390951 3.877953 3.417706 2.156146 1.089564 10 H 2.158633 3.434969 3.917368 3.417435 2.167298 11 S 2.512560 2.512560 3.766843 4.675154 4.675153 12 O 3.764976 3.764976 5.050413 6.054410 6.054410 13 O 3.001225 3.001225 3.918325 4.619355 4.619356 14 C 2.442139 1.495638 2.563977 3.809458 4.261078 15 H 3.357660 2.179300 2.757423 4.096849 4.812966 16 H 3.005617 2.179451 3.188209 4.454742 4.902435 17 C 1.495638 2.442139 3.737283 4.261078 3.809458 18 H 2.179300 3.357660 4.532748 4.812966 4.096849 19 H 2.179451 3.005617 4.319968 4.902435 4.454742 6 7 8 9 10 6 C 0.000000 7 H 3.917368 0.000000 8 H 3.417706 2.487290 0.000000 9 H 2.158383 4.313851 2.481874 0.000000 10 H 1.088037 5.005369 4.313851 2.487291 0.000000 11 S 3.766842 4.301361 5.664237 5.664237 4.301361 12 O 5.050412 5.462783 7.043104 7.043103 5.462781 13 O 3.918325 4.433386 5.496475 5.496475 4.433387 14 C 3.737283 2.834266 4.700419 5.345957 4.594829 15 H 4.532748 2.632018 4.812178 5.874521 5.461116 16 H 4.319968 3.347939 5.327757 5.986556 5.122637 17 C 2.563977 4.594829 5.345956 4.700418 2.834265 18 H 2.757422 5.461116 5.874520 4.812177 2.632017 19 H 3.188209 5.122636 5.986555 5.327757 3.347938 11 12 13 14 15 11 S 0.000000 12 O 1.441965 0.000000 13 O 1.445712 2.484105 0.000000 14 C 1.791864 2.685783 2.642978 0.000000 15 H 2.458909 3.200196 2.907349 1.104071 0.000000 16 H 2.449203 2.874173 3.592447 1.104914 1.745730 17 C 1.791864 2.685782 2.642980 2.613073 3.629333 18 H 2.458909 3.200193 2.907351 3.629333 4.574341 19 H 2.449203 2.874171 3.592448 3.011432 4.097044 16 17 18 19 16 H 0.000000 17 C 3.011432 0.000000 18 H 4.097045 1.104071 0.000000 19 H 3.003318 1.104914 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286930 0.7400228 0.6630236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5338985715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.880164473833E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180214 -0.000005517 0.001758815 2 6 0.000180211 0.000005479 0.001758804 3 6 0.000694468 -0.000052162 0.000043601 4 6 0.001515648 0.000007395 -0.002284436 5 6 0.001515661 -0.000007360 -0.002284442 6 6 0.000694492 0.000052161 0.000043604 7 1 0.000054819 -0.000004552 0.000013992 8 1 0.000165813 -0.000006554 -0.000357111 9 1 0.000165816 0.000006559 -0.000357112 10 1 0.000054823 0.000004552 0.000013992 11 16 -0.001991231 0.000000000 -0.000161160 12 8 0.000242594 0.000000093 -0.003587394 13 8 -0.004214763 -0.000000042 0.000408780 14 6 0.000266289 0.000288709 0.002029902 15 1 0.000026946 -0.000036003 0.000271532 16 1 0.000077485 0.000148808 0.000193582 17 6 0.000266284 -0.000288753 0.002029929 18 1 0.000026947 0.000036001 0.000271538 19 1 0.000077484 -0.000148814 0.000193585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214763 RMS 0.001078149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81280 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686554 -0.713129 -0.450162 2 6 0 0.686557 0.713130 -0.450158 3 6 0 1.836706 1.414541 -0.110155 4 6 0 2.978396 0.697383 0.282211 5 6 0 2.978393 -0.697396 0.282207 6 6 0 1.836700 -1.414547 -0.110163 7 1 0 1.843976 2.502561 -0.106992 8 1 0 3.866603 1.240972 0.602735 9 1 0 3.866598 -1.240991 0.602728 10 1 0 1.843966 -2.502567 -0.107006 11 16 0 -1.652397 0.000003 0.136156 12 8 0 -3.008390 0.000005 -0.354720 13 8 0 -1.430186 -0.000001 1.564650 14 6 0 -0.677067 1.307791 -0.603608 15 1 0 -0.780741 2.285692 -0.101321 16 1 0 -0.943424 1.509903 -1.656812 17 6 0 -0.677072 -1.307785 -0.603615 18 1 0 -0.780750 -2.285689 -0.101335 19 1 0 -0.943430 -1.509890 -1.656820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788989 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 H 3.434830 2.158575 1.088049 2.167269 3.417324 8 H 3.878120 3.391150 2.158430 1.089558 2.156137 9 H 3.391150 3.878120 3.417676 2.156137 1.089558 10 H 2.158575 3.434830 3.917116 3.417324 2.167269 11 S 2.514561 2.514561 3.772986 4.685286 4.685286 12 O 3.764344 3.764344 5.053284 6.060827 6.060827 13 O 3.008091 3.008090 3.934270 4.643984 4.643985 14 C 2.442770 1.495539 2.563970 3.810470 4.262374 15 H 3.356721 2.178899 2.758625 4.098894 4.814250 16 H 3.009104 2.178921 3.182823 4.449794 4.900266 17 C 1.495539 2.442770 3.738133 4.262373 3.810469 18 H 2.178899 3.356721 4.532422 4.814249 4.098894 19 H 2.178921 3.009103 4.321298 4.900266 4.449794 6 7 8 9 10 6 C 0.000000 7 H 3.917116 0.000000 8 H 3.417676 2.487235 0.000000 9 H 2.158430 4.313801 2.481962 0.000000 10 H 1.088049 5.005128 4.313801 2.487235 0.000000 11 S 3.772985 4.306569 5.676007 5.676007 4.306569 12 O 5.053283 5.465310 7.051400 7.051400 5.465308 13 O 3.934271 4.447172 5.524605 5.524606 4.447173 14 C 3.738133 2.833683 4.701559 5.347562 4.595764 15 H 4.532422 2.633667 4.815074 5.876303 5.460453 16 H 4.321298 3.340196 5.321112 5.984083 5.125559 17 C 2.563970 4.595764 5.347562 4.701559 2.833682 18 H 2.758624 5.460453 5.876303 4.815074 2.633667 19 H 3.182822 5.125559 5.984082 5.321112 3.340195 11 12 13 14 15 11 S 0.000000 12 O 1.442109 0.000000 13 O 1.445674 2.484896 0.000000 14 C 1.791320 2.684645 2.641751 0.000000 15 H 2.457754 3.201718 2.902005 1.104233 0.000000 16 H 2.448913 2.870422 3.590900 1.105004 1.745813 17 C 1.791320 2.684643 2.641752 2.615576 3.629893 18 H 2.457754 3.201716 2.902007 3.629893 4.571381 19 H 2.448913 2.870420 3.590901 3.019856 4.105178 16 17 18 19 16 H 0.000000 17 C 3.019856 0.000000 18 H 4.105178 1.104233 0.000000 19 H 3.019793 1.105004 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334154 0.7379452 0.6608285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4262502214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.885662840295E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204158 -0.000002646 0.001663837 2 6 0.000204156 0.000002614 0.001663827 3 6 0.000691924 -0.000051302 0.000003701 4 6 0.001446185 0.000008354 -0.002201438 5 6 0.001446195 -0.000008325 -0.002201443 6 6 0.000691943 0.000051302 0.000003705 7 1 0.000055349 -0.000004438 0.000008341 8 1 0.000156354 -0.000006140 -0.000341580 9 1 0.000156356 0.000006145 -0.000341581 10 1 0.000055352 0.000004438 0.000008342 11 16 -0.001901786 0.000000000 -0.000048436 12 8 0.000303159 0.000000079 -0.003471394 13 8 -0.004257079 -0.000000035 0.000444637 14 6 0.000273655 0.000248693 0.001960821 15 1 0.000027496 -0.000034908 0.000257734 16 1 0.000072718 0.000136100 0.000186170 17 6 0.000273650 -0.000248731 0.001960843 18 1 0.000027497 0.000034906 0.000257739 19 1 0.000072718 -0.000136107 0.000186173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257079 RMS 0.001051701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529092 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05710 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687493 -0.713082 -0.442200 2 6 0 0.687496 0.713083 -0.442196 3 6 0 1.840036 1.414406 -0.110245 4 6 0 2.985405 0.697359 0.271580 5 6 0 2.985402 -0.697372 0.271576 6 6 0 1.840030 -1.414412 -0.110253 7 1 0 1.847184 2.502437 -0.106657 8 1 0 3.876612 1.241018 0.583522 9 1 0 3.876607 -1.241036 0.583515 10 1 0 1.847174 -2.502443 -0.106671 11 16 0 -1.655786 0.000003 0.136126 12 8 0 -3.007292 0.000005 -0.367400 13 8 0 -1.445900 -0.000001 1.566439 14 6 0 -0.675673 1.308921 -0.594076 15 1 0 -0.779111 2.284162 -0.086268 16 1 0 -0.939418 1.517752 -1.646736 17 6 0 -0.675678 -1.308915 -0.594084 18 1 0 -0.779119 -2.284158 -0.086281 19 1 0 -0.939424 -1.517739 -1.646745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406265 1.404214 0.000000 5 C 2.406264 2.789127 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 H 3.434681 2.158530 1.088061 2.167237 3.417218 8 H 3.878285 3.391353 2.158476 1.089552 2.156136 9 H 3.391353 3.878285 3.417645 2.156136 1.089552 10 H 2.158530 3.434682 3.916857 3.417218 2.167237 11 S 2.516726 2.516726 3.779154 4.695243 4.695243 12 O 3.763712 3.763713 5.056011 6.066878 6.066878 13 O 3.015706 3.015706 3.950847 4.668986 4.668987 14 C 2.443315 1.495433 2.563983 3.811412 4.263571 15 H 3.355755 2.178511 2.759888 4.100924 4.815512 16 H 3.012370 2.178361 3.177554 4.444909 4.898052 17 C 1.495433 2.443315 3.738902 4.263571 3.811411 18 H 2.178511 3.355755 4.532099 4.815512 4.100923 19 H 2.178361 3.012370 4.322464 4.898051 4.444909 6 7 8 9 10 6 C 0.000000 7 H 3.916857 0.000000 8 H 3.417645 2.487188 0.000000 9 H 2.158476 4.313756 2.482054 0.000000 10 H 1.088061 5.004880 4.313755 2.487188 0.000000 11 S 3.779154 4.311835 5.687505 5.687505 4.311835 12 O 5.056010 5.467732 7.059214 7.059214 5.467730 13 O 3.950847 4.461597 5.552962 5.552963 4.461598 14 C 3.738902 2.833172 4.702621 5.349043 4.596610 15 H 4.532099 2.635429 4.817938 5.878039 5.459797 16 H 4.322465 3.332656 5.314582 5.981558 5.128242 17 C 2.563983 4.596610 5.349043 4.702621 2.833172 18 H 2.759887 5.459797 5.878039 4.817938 2.635428 19 H 3.177554 5.128242 5.981558 5.314582 3.332656 11 12 13 14 15 11 S 0.000000 12 O 1.442258 0.000000 13 O 1.445630 2.485494 0.000000 14 C 1.790834 2.683485 2.640900 0.000000 15 H 2.456705 3.203311 2.897145 1.104384 0.000000 16 H 2.448540 2.866419 3.589512 1.105108 1.745893 17 C 1.790834 2.683484 2.640901 2.617836 3.630259 18 H 2.456706 3.203309 2.897147 3.630259 4.568320 19 H 2.448539 2.866418 3.589513 3.027818 4.112814 16 17 18 19 16 H 0.000000 17 C 3.027819 0.000000 18 H 4.112814 1.104384 0.000000 19 H 3.035491 1.105108 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378660 0.7358501 0.6586639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3161340745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.891007503620E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219114 -0.000000541 0.001581131 2 6 0.000219112 0.000000514 0.001581124 3 6 0.000682237 -0.000050385 -0.000029369 4 6 0.001376856 0.000009108 -0.002124363 5 6 0.001376864 -0.000009083 -0.002124365 6 6 0.000682252 0.000050383 -0.000029364 7 1 0.000055141 -0.000004325 0.000003567 8 1 0.000147300 -0.000005792 -0.000327392 9 1 0.000147301 0.000005795 -0.000327392 10 1 0.000055144 0.000004325 0.000003567 11 16 -0.001815199 0.000000001 0.000032815 12 8 0.000360674 0.000000065 -0.003366613 13 8 -0.004252653 -0.000000028 0.000456984 14 6 0.000276491 0.000221784 0.001906074 15 1 0.000028040 -0.000034457 0.000247741 16 1 0.000068399 0.000127451 0.000181009 17 6 0.000276487 -0.000221817 0.001906091 18 1 0.000028040 0.000034455 0.000247745 19 1 0.000068399 -0.000127456 0.000181011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252653 RMS 0.001025302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483989 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30139 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688519 -0.713027 -0.434405 2 6 0 0.688521 0.713027 -0.434401 3 6 0 1.843403 1.414268 -0.110487 4 6 0 2.992263 0.697341 0.261023 5 6 0 2.992260 -0.697354 0.261019 6 6 0 1.843397 -1.414275 -0.110495 7 1 0 1.850458 2.502310 -0.106573 8 1 0 3.886324 1.241065 0.564553 9 1 0 3.886319 -1.241083 0.564546 10 1 0 1.850448 -2.502316 -0.106588 11 16 0 -1.659108 0.000003 0.136224 12 8 0 -3.005955 0.000006 -0.380060 13 8 0 -1.461977 -0.000001 1.568304 14 6 0 -0.674234 1.309973 -0.584530 15 1 0 -0.777405 2.282574 -0.071321 16 1 0 -0.935535 1.525386 -1.636593 17 6 0 -0.674239 -1.309967 -0.584537 18 1 0 -0.777413 -2.282571 -0.071334 19 1 0 -0.935541 -1.525373 -1.636601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406468 1.404238 0.000000 5 C 2.406468 2.789265 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 H 3.434526 2.158495 1.088072 2.167201 3.417117 8 H 3.878447 3.391560 2.158520 1.089546 2.156143 9 H 3.391559 3.878447 3.417612 2.156143 1.089546 10 H 2.158495 3.434526 3.916593 3.417117 2.167201 11 S 2.519004 2.519004 3.785313 4.705009 4.705009 12 O 3.763045 3.763046 5.058565 6.072552 6.072552 13 O 3.023885 3.023885 3.967875 4.694201 4.694201 14 C 2.443801 1.495321 2.563998 3.812280 4.264680 15 H 3.354756 2.178129 2.761181 4.102903 4.816721 16 H 3.015509 2.177786 3.172356 4.440068 4.895823 17 C 1.495321 2.443801 3.739612 4.264680 3.812280 18 H 2.178129 3.354756 4.531758 4.816720 4.102903 19 H 2.177786 3.015509 4.323545 4.895823 4.440068 6 7 8 9 10 6 C 0.000000 7 H 3.916593 0.000000 8 H 3.417612 2.487147 0.000000 9 H 2.158520 4.313714 2.482149 0.000000 10 H 1.088072 5.004626 4.313714 2.487147 0.000000 11 S 3.785313 4.317123 5.698730 5.698730 4.317123 12 O 5.058564 5.470016 7.066544 7.066543 5.470015 13 O 3.967875 4.476494 5.581405 5.581406 4.476495 14 C 3.739612 2.832698 4.703597 5.350412 4.597391 15 H 4.531758 2.637270 4.820731 5.879695 5.459124 16 H 4.323545 3.325222 5.308127 5.979017 5.130790 17 C 2.563998 4.597391 5.350412 4.703597 2.832698 18 H 2.761181 5.459124 5.879695 4.820730 2.637269 19 H 3.172355 5.130790 5.979017 5.308126 3.325221 11 12 13 14 15 11 S 0.000000 12 O 1.442410 0.000000 13 O 1.445584 2.485959 0.000000 14 C 1.790387 2.682303 2.640315 0.000000 15 H 2.455730 3.204977 2.892604 1.104527 0.000000 16 H 2.448108 2.862219 3.588218 1.105223 1.745971 17 C 1.790387 2.682302 2.640316 2.619941 3.630481 18 H 2.455730 3.204975 2.892605 3.630481 4.565145 19 H 2.448108 2.862218 3.588218 3.035511 4.120142 16 17 18 19 16 H 0.000000 17 C 3.035511 0.000000 18 H 4.120142 1.104527 0.000000 19 H 3.050758 1.105223 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420822 0.7337575 0.6565354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2049522514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.896204676779E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227795 0.000000971 0.001507791 2 6 0.000227794 -0.000000994 0.001507785 3 6 0.000667528 -0.000049460 -0.000056352 4 6 0.001308771 0.000009701 -0.002052318 5 6 0.001308777 -0.000009680 -0.002052320 6 6 0.000667539 0.000049459 -0.000056348 7 1 0.000054381 -0.000004221 -0.000000368 8 1 0.000138659 -0.000005502 -0.000314366 9 1 0.000138660 0.000005505 -0.000314367 10 1 0.000054383 0.000004221 -0.000000367 11 16 -0.001731662 0.000000001 0.000091217 12 8 0.000414694 0.000000055 -0.003268851 13 8 -0.004215620 -0.000000022 0.000453093 14 6 0.000276169 0.000203547 0.001860383 15 1 0.000028510 -0.000034438 0.000240202 16 1 0.000064473 0.000121464 0.000177292 17 6 0.000276166 -0.000203575 0.001860396 18 1 0.000028510 0.000034437 0.000240205 19 1 0.000064472 -0.000121468 0.000177293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215620 RMS 0.000998805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54570 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689607 -0.712964 -0.426750 2 6 0 0.689610 0.712964 -0.426746 3 6 0 1.846782 1.414129 -0.110861 4 6 0 2.998965 0.697327 0.250530 5 6 0 2.998962 -0.697340 0.250526 6 6 0 1.846777 -1.414135 -0.110869 7 1 0 1.853769 2.502181 -0.106706 8 1 0 3.895746 1.241113 0.545796 9 1 0 3.895741 -1.241131 0.545789 10 1 0 1.853759 -2.502188 -0.106721 11 16 0 -1.662363 0.000003 0.136419 12 8 0 -3.004381 0.000006 -0.392709 13 8 0 -1.478319 -0.000001 1.570191 14 6 0 -0.672762 1.310978 -0.574936 15 1 0 -0.775626 2.280923 -0.056370 16 1 0 -0.931768 1.532921 -1.626337 17 6 0 -0.672767 -1.310972 -0.574943 18 1 0 -0.775635 -2.280919 -0.056383 19 1 0 -0.931774 -1.532908 -1.626346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789402 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828264 2.432369 1.404255 7 H 3.434365 2.158469 1.088083 2.167162 3.417019 8 H 3.878606 3.391767 2.158561 1.089541 2.156155 9 H 3.391767 3.878606 3.417576 2.156155 1.089541 10 H 2.158469 3.434365 3.916325 3.417019 2.167162 11 S 2.521358 2.521358 3.791438 4.714580 4.714580 12 O 3.762318 3.762318 5.060926 6.077843 6.077843 13 O 3.032490 3.032489 3.985222 4.719517 4.719518 14 C 2.444249 1.495205 2.564002 3.813075 4.265711 15 H 3.353722 2.177749 2.762486 4.104815 4.817858 16 H 3.018587 2.177204 3.167195 4.435258 4.893600 17 C 1.495205 2.444249 3.740278 4.265710 3.813075 18 H 2.177749 3.353722 4.531382 4.817858 4.104814 19 H 2.177204 3.018587 4.324592 4.893600 4.435258 6 7 8 9 10 6 C 0.000000 7 H 3.916325 0.000000 8 H 3.417576 2.487111 0.000000 9 H 2.158561 4.313674 2.482243 0.000000 10 H 1.088083 5.004369 4.313674 2.487112 0.000000 11 S 3.791438 4.322405 5.709686 5.709686 4.322405 12 O 5.060925 5.472138 7.073393 7.073393 5.472137 13 O 3.985223 4.491738 5.609841 5.609842 4.491739 14 C 3.740278 2.832236 4.704485 5.351682 4.598126 15 H 4.531382 2.639168 4.823435 5.881252 5.458420 16 H 4.324592 3.317824 5.301717 5.976482 5.133274 17 C 2.564002 4.598126 5.351682 4.704485 2.832236 18 H 2.762486 5.458420 5.881252 4.823435 2.639168 19 H 3.167195 5.133274 5.976482 5.301717 3.317824 11 12 13 14 15 11 S 0.000000 12 O 1.442564 0.000000 13 O 1.445536 2.486332 0.000000 14 C 1.789970 2.681101 2.639917 0.000000 15 H 2.454804 3.206720 2.888267 1.104665 0.000000 16 H 2.447635 2.857865 3.586971 1.105345 1.746048 17 C 1.789970 2.681100 2.639917 2.621950 3.630593 18 H 2.454804 3.206719 2.888269 3.630593 4.561842 19 H 2.447635 2.857864 3.586972 3.043064 4.127289 16 17 18 19 16 H 0.000000 17 C 3.043064 0.000000 18 H 4.127289 1.104665 0.000000 19 H 3.065830 1.105345 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460938 0.7316812 0.6544468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0936797735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.901258486469E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232089 0.000002040 0.001441732 2 6 0.000232088 -0.000002060 0.001441727 3 6 0.000649389 -0.000048545 -0.000078089 4 6 0.001242566 0.000010186 -0.001984520 5 6 0.001242570 -0.000010167 -0.001984520 6 6 0.000649397 0.000048543 -0.000078085 7 1 0.000053219 -0.000004125 -0.000003550 8 1 0.000130427 -0.000005262 -0.000302329 9 1 0.000130428 0.000005264 -0.000302329 10 1 0.000053220 0.000004125 -0.000003549 11 16 -0.001651228 0.000000001 0.000133027 12 8 0.000465011 0.000000046 -0.003175377 13 8 -0.004156006 -0.000000018 0.000438104 14 6 0.000273652 0.000190949 0.001820204 15 1 0.000028872 -0.000034706 0.000234195 16 1 0.000060893 0.000117180 0.000174472 17 6 0.000273649 -0.000190974 0.001820215 18 1 0.000028872 0.000034704 0.000234198 19 1 0.000060893 -0.000117184 0.000174473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156006 RMS 0.000972238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506388 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79000 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690742 -0.712896 -0.419213 2 6 0 0.690745 0.712896 -0.419209 3 6 0 1.850158 1.413988 -0.111347 4 6 0 3.005509 0.697317 0.240090 5 6 0 3.005506 -0.697330 0.240086 6 6 0 1.850153 -1.413995 -0.111355 7 1 0 1.857094 2.502051 -0.107024 8 1 0 3.904887 1.241160 0.527220 9 1 0 3.904882 -1.241178 0.527213 10 1 0 1.857084 -2.502057 -0.107038 11 16 0 -1.665550 0.000003 0.136689 12 8 0 -3.002571 0.000006 -0.405353 13 8 0 -1.494855 -0.000001 1.572064 14 6 0 -0.671265 1.311955 -0.565276 15 1 0 -0.773780 2.279201 -0.041340 16 1 0 -0.928109 1.540438 -1.615939 17 6 0 -0.671270 -1.311950 -0.565283 18 1 0 -0.773789 -2.279198 -0.041352 19 1 0 -0.928115 -1.540426 -1.615948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 H 3.434199 2.158449 1.088093 2.167120 3.416925 8 H 3.878763 3.391976 2.158599 1.089537 2.156172 9 H 3.391976 3.878763 3.417537 2.156172 1.089537 10 H 2.158449 3.434199 3.916054 3.416925 2.167120 11 S 2.523760 2.523760 3.797510 4.723953 4.723953 12 O 3.761514 3.761514 5.063079 6.082751 6.082751 13 O 3.041420 3.041420 4.002793 4.744859 4.744859 14 C 2.444673 1.495085 2.563989 3.813799 4.266671 15 H 3.352650 2.177368 2.763792 4.106651 4.818915 16 H 3.021647 2.176621 3.162049 4.430468 4.891397 17 C 1.495085 2.444673 3.740909 4.266671 3.813799 18 H 2.177368 3.352650 4.530963 4.818915 4.106651 19 H 2.176621 3.021647 4.325643 4.891397 4.430468 6 7 8 9 10 6 C 0.000000 7 H 3.916054 0.000000 8 H 3.417537 2.487080 0.000000 9 H 2.158599 4.313636 2.482338 0.000000 10 H 1.088093 5.004108 4.313636 2.487080 0.000000 11 S 3.797510 4.327662 5.720381 5.720381 4.327662 12 O 5.063078 5.474082 7.079769 7.079769 5.474081 13 O 4.002794 4.507234 5.638208 5.638208 4.507235 14 C 3.740909 2.831770 4.705288 5.352864 4.598829 15 H 4.530963 2.641112 4.826046 5.882704 5.457673 16 H 4.325643 3.310419 5.295333 5.973968 5.135742 17 C 2.563989 4.598829 5.352864 4.705287 2.831770 18 H 2.763792 5.457673 5.882704 4.826045 2.641112 19 H 3.162049 5.135743 5.973968 5.295333 3.310419 11 12 13 14 15 11 S 0.000000 12 O 1.442718 0.000000 13 O 1.445489 2.486642 0.000000 14 C 1.789574 2.679883 2.639650 0.000000 15 H 2.453914 3.208543 2.884057 1.104800 0.000000 16 H 2.447134 2.853392 3.585738 1.105471 1.746125 17 C 1.789574 2.679882 2.639650 2.623905 3.630618 18 H 2.453914 3.208542 2.884058 3.630618 4.558399 19 H 2.447134 2.853391 3.585739 3.050567 4.134339 16 17 18 19 16 H 0.000000 17 C 3.050567 0.000000 18 H 4.134339 1.104800 0.000000 19 H 3.080864 1.105471 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499238 0.7296299 0.6524000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9829926716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.906172009796E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233327 0.000002755 0.001381439 2 6 0.000233327 -0.000002772 0.001381433 3 6 0.000628956 -0.000047637 -0.000095407 4 6 0.001178594 0.000010567 -0.001920282 5 6 0.001178597 -0.000010551 -0.001920282 6 6 0.000628963 0.000047636 -0.000095403 7 1 0.000051772 -0.000004035 -0.000006087 8 1 0.000122592 -0.000005064 -0.000291127 9 1 0.000122592 0.000005066 -0.000291127 10 1 0.000051773 0.000004035 -0.000006087 11 16 -0.001573875 0.000000001 0.000162757 12 8 0.000511558 0.000000038 -0.003084485 13 8 -0.004080866 -0.000000014 0.000415639 14 6 0.000269616 0.000181950 0.001783214 15 1 0.000029112 -0.000035159 0.000229104 16 1 0.000057619 0.000113953 0.000172187 17 6 0.000269614 -0.000181970 0.001783221 18 1 0.000029112 0.000035157 0.000229106 19 1 0.000057619 -0.000113957 0.000172188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080866 RMS 0.000945682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555987 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03431 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691911 -0.712824 -0.411776 2 6 0 0.691914 0.712824 -0.411772 3 6 0 1.853518 1.413847 -0.111931 4 6 0 3.011895 0.697310 0.229693 5 6 0 3.011892 -0.697323 0.229689 6 6 0 1.853512 -1.413853 -0.111939 7 1 0 1.860415 2.501920 -0.107498 8 1 0 3.913757 1.241207 0.508799 9 1 0 3.913753 -1.241225 0.508792 10 1 0 1.860406 -2.501926 -0.107513 11 16 0 -1.668671 0.000003 0.137016 12 8 0 -3.000528 0.000006 -0.417993 13 8 0 -1.511535 -0.000001 1.573894 14 6 0 -0.669751 1.312918 -0.555537 15 1 0 -0.771871 2.277405 -0.026184 16 1 0 -0.924549 1.547988 -1.605381 17 6 0 -0.669756 -1.312912 -0.555544 18 1 0 -0.771880 -2.277402 -0.026197 19 1 0 -0.924555 -1.547975 -1.605389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441713 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432195 1.404268 7 H 3.434030 2.158435 1.088104 2.167076 3.416833 8 H 3.878916 3.392185 2.158634 1.089532 2.156192 9 H 3.392184 3.878916 3.417495 2.156192 1.089532 10 H 2.158435 3.434030 3.915781 3.416833 2.167076 11 S 2.526191 2.526191 3.803517 4.733130 4.733130 12 O 3.760621 3.760622 5.065015 6.087278 6.087278 13 O 3.050603 3.050602 4.020516 4.770171 4.770171 14 C 2.445082 1.494963 2.563954 3.814456 4.267569 15 H 3.351539 2.176984 2.765096 4.108413 4.819891 16 H 3.024716 2.176041 3.156904 4.425691 4.889220 17 C 1.494963 2.445082 3.741513 4.267569 3.814456 18 H 2.176984 3.351539 4.530495 4.819891 4.108413 19 H 2.176041 3.024716 4.326719 4.889220 4.425691 6 7 8 9 10 6 C 0.000000 7 H 3.915781 0.000000 8 H 3.417495 2.487053 0.000000 9 H 2.158634 4.313600 2.482433 0.000000 10 H 1.088104 5.003846 4.313600 2.487053 0.000000 11 S 3.803517 4.332877 5.730821 5.730821 4.332877 12 O 5.065014 5.475833 7.085680 7.085680 5.475832 13 O 4.020516 4.522912 5.666464 5.666465 4.522913 14 C 3.741513 2.831291 4.706007 5.353966 4.599506 15 H 4.530495 2.643095 4.828564 5.884049 5.456877 16 H 4.326719 3.302978 5.288959 5.971482 5.138228 17 C 2.563954 4.599506 5.353966 4.706007 2.831290 18 H 2.765095 5.456877 5.884049 4.828564 2.643095 19 H 3.156903 5.138228 5.971482 5.288958 3.302978 11 12 13 14 15 11 S 0.000000 12 O 1.442872 0.000000 13 O 1.445444 2.486909 0.000000 14 C 1.789194 2.678652 2.639476 0.000000 15 H 2.453048 3.210447 2.879918 1.104934 0.000000 16 H 2.446615 2.848829 3.584496 1.105600 1.746202 17 C 1.789194 2.678651 2.639476 2.625831 3.630569 18 H 2.453048 3.210446 2.879919 3.630569 4.554807 19 H 2.446614 2.848828 3.584496 3.058076 4.141345 16 17 18 19 16 H 0.000000 17 C 3.058076 0.000000 18 H 4.141345 1.104934 0.000000 19 H 3.095963 1.105600 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535905 0.7276098 0.6503960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8733581056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.910947786598E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232426 0.000003205 0.001325774 2 6 0.000232426 -0.000003220 0.001325772 3 6 0.000607079 -0.000046738 -0.000109046 4 6 0.001117006 0.000010876 -0.001859040 5 6 0.001117009 -0.000010862 -0.001859040 6 6 0.000607084 0.000046737 -0.000109042 7 1 0.000050130 -0.000003951 -0.000008085 8 1 0.000115134 -0.000004899 -0.000280628 9 1 0.000115134 0.000004901 -0.000280628 10 1 0.000050131 0.000003951 -0.000008084 11 16 -0.001499539 0.000000001 0.000183655 12 8 0.000554378 0.000000032 -0.002995143 13 8 -0.003995140 -0.000000011 0.000388238 14 6 0.000264527 0.000175188 0.001747921 15 1 0.000029229 -0.000035728 0.000224524 16 1 0.000054616 0.000111355 0.000170199 17 6 0.000264525 -0.000175206 0.001747927 18 1 0.000029229 0.000035726 0.000224525 19 1 0.000054616 -0.000111358 0.000170200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995140 RMS 0.000919226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627950 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27861 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693106 -0.712748 -0.404426 2 6 0 0.693109 0.712748 -0.404422 3 6 0 1.856851 1.413705 -0.112599 4 6 0 3.018124 0.697306 0.219332 5 6 0 3.018122 -0.697319 0.219328 6 6 0 1.856845 -1.413711 -0.112607 7 1 0 1.863721 2.501787 -0.108105 8 1 0 3.922367 1.241254 0.490510 9 1 0 3.922362 -1.241272 0.490503 10 1 0 1.863711 -2.501794 -0.108119 11 16 0 -1.671725 0.000003 0.137390 12 8 0 -2.998254 0.000006 -0.430627 13 8 0 -1.528321 -0.000001 1.575659 14 6 0 -0.668224 1.313875 -0.545712 15 1 0 -0.769906 2.275531 -0.010875 16 1 0 -0.921081 1.555602 -1.594651 17 6 0 -0.668229 -1.313869 -0.545719 18 1 0 -0.769914 -2.275528 -0.010888 19 1 0 -0.921087 -1.555590 -1.594659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432108 1.394625 0.000000 6 C 1.389531 2.441570 2.827416 2.432107 1.404265 7 H 3.433859 2.158425 1.088114 2.167029 3.416744 8 H 3.879067 3.392393 2.158666 1.089528 2.156216 9 H 3.392393 3.879067 3.417451 2.156216 1.089528 10 H 2.158425 3.433859 3.915507 3.416744 2.167029 11 S 2.528637 2.528637 3.809448 4.742113 4.742113 12 O 3.759634 3.759634 5.066727 6.091427 6.091427 13 O 3.059981 3.059981 4.038338 4.795418 4.795418 14 C 2.445482 1.494839 2.563894 3.815051 4.268411 15 H 3.350388 2.176598 2.766395 4.110105 4.820786 16 H 3.027813 2.175467 3.151748 4.420921 4.887074 17 C 1.494839 2.445482 3.742095 4.268411 3.815050 18 H 2.176598 3.350388 4.529975 4.820786 4.110104 19 H 2.175467 3.027813 4.327835 4.887074 4.420921 6 7 8 9 10 6 C 0.000000 7 H 3.915507 0.000000 8 H 3.417451 2.487028 0.000000 9 H 2.158666 4.313564 2.482526 0.000000 10 H 1.088114 5.003581 4.313564 2.487028 0.000000 11 S 3.809448 4.338038 5.741017 5.741017 4.338038 12 O 5.066727 5.477384 7.091134 7.091134 5.477383 13 O 4.038338 4.538718 5.694583 5.694583 4.538719 14 C 3.742095 2.830791 4.706650 5.354997 4.600164 15 H 4.529975 2.645115 4.830998 5.885292 5.456027 16 H 4.327834 3.295483 5.282585 5.969030 5.140750 17 C 2.563894 4.600164 5.354997 4.706650 2.830791 18 H 2.766395 5.456027 5.885292 4.830998 2.645115 19 H 3.151748 5.140750 5.969030 5.282585 3.295483 11 12 13 14 15 11 S 0.000000 12 O 1.443025 0.000000 13 O 1.445401 2.487145 0.000000 14 C 1.788827 2.677412 2.639366 0.000000 15 H 2.452201 3.212435 2.875818 1.105066 0.000000 16 H 2.446083 2.844201 3.583226 1.105732 1.746281 17 C 1.788827 2.677412 2.639366 2.627744 3.630453 18 H 2.452201 3.212434 2.875819 3.630453 4.551058 19 H 2.446083 2.844200 3.583226 3.065626 4.148339 16 17 18 19 16 H 0.000000 17 C 3.065626 0.000000 18 H 4.148339 1.105066 0.000000 19 H 3.111193 1.105732 1.746280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571082 0.7256247 0.6484353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7650981755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.915588074589E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230026 0.000003449 0.001273885 2 6 0.000230026 -0.000003462 0.001273882 3 6 0.000584359 -0.000045845 -0.000119658 4 6 0.001057845 0.000011121 -0.001800324 5 6 0.001057847 -0.000011109 -0.001800323 6 6 0.000584363 0.000045844 -0.000119654 7 1 0.000048359 -0.000003871 -0.000009637 8 1 0.000108033 -0.000004762 -0.000270720 9 1 0.000108034 0.000004764 -0.000270720 10 1 0.000048360 0.000003871 -0.000009637 11 16 -0.001428124 0.000000001 0.000198058 12 8 0.000593562 0.000000027 -0.002906777 13 8 -0.003902280 -0.000000008 0.000357703 14 6 0.000258715 0.000169778 0.001713405 15 1 0.000029231 -0.000036364 0.000220198 16 1 0.000051850 0.000109107 0.000168355 17 6 0.000258714 -0.000169795 0.001713409 18 1 0.000029232 0.000036363 0.000220199 19 1 0.000051850 -0.000109109 0.000168355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902280 RMS 0.000892946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717141 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52292 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694320 -0.712670 -0.397151 2 6 0 0.694323 0.712669 -0.397147 3 6 0 1.860151 1.413562 -0.113340 4 6 0 3.024200 0.697305 0.209000 5 6 0 3.024197 -0.697317 0.208996 6 6 0 1.860145 -1.413568 -0.113348 7 1 0 1.867000 2.501655 -0.108824 8 1 0 3.930725 1.241300 0.472332 9 1 0 3.930720 -1.241318 0.472325 10 1 0 1.866991 -2.501661 -0.108839 11 16 0 -1.674716 0.000003 0.137799 12 8 0 -2.995752 0.000006 -0.443254 13 8 0 -1.545188 -0.000001 1.577345 14 6 0 -0.666686 1.314830 -0.535797 15 1 0 -0.767888 2.273574 0.004603 16 1 0 -0.917698 1.563302 -1.583743 17 6 0 -0.666691 -1.314825 -0.535804 18 1 0 -0.767897 -2.273571 0.004591 19 1 0 -0.917704 -1.563289 -1.583751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827130 2.432019 1.404257 7 H 3.433685 2.158419 1.088124 2.166980 3.416656 8 H 3.879216 3.392601 2.158695 1.089524 2.156242 9 H 3.392601 3.879216 3.417404 2.156242 1.089524 10 H 2.158419 3.433685 3.915232 3.416656 2.166980 11 S 2.531088 2.531088 3.815298 4.750906 4.750906 12 O 3.758546 3.758546 5.068212 6.095202 6.095201 13 O 3.069516 3.069516 4.056219 4.820571 4.820572 14 C 2.445878 1.494713 2.563810 3.815586 4.269201 15 H 3.349195 2.176209 2.767692 4.111731 4.821606 16 H 3.030948 2.174901 3.146577 4.416156 4.884961 17 C 1.494713 2.445878 3.742660 4.269201 3.815586 18 H 2.176209 3.349195 4.529403 4.821606 4.111731 19 H 2.174901 3.030948 4.328999 4.884961 4.416156 6 7 8 9 10 6 C 0.000000 7 H 3.915232 0.000000 8 H 3.417404 2.487005 0.000000 9 H 2.158695 4.313528 2.482619 0.000000 10 H 1.088124 5.003316 4.313528 2.487005 0.000000 11 S 3.815298 4.343137 5.750974 5.750974 4.343137 12 O 5.068212 5.478727 7.096139 7.096139 5.478727 13 O 4.056219 4.554611 5.722544 5.722544 4.554612 14 C 3.742660 2.830269 4.707220 5.355964 4.600807 15 H 4.529403 2.647173 4.833355 5.886438 5.455120 16 H 4.328998 3.287923 5.276204 5.966613 5.143322 17 C 2.563810 4.600807 5.355964 4.707220 2.830269 18 H 2.767692 5.455119 5.886438 4.833355 2.647173 19 H 3.146577 5.143322 5.966613 5.276204 3.287923 11 12 13 14 15 11 S 0.000000 12 O 1.443177 0.000000 13 O 1.445361 2.487359 0.000000 14 C 1.788471 2.676168 2.639302 0.000000 15 H 2.451368 3.214508 2.871734 1.105198 0.000000 16 H 2.445544 2.839528 3.581918 1.105864 1.746360 17 C 1.788471 2.676168 2.639303 2.629655 3.630274 18 H 2.451368 3.214508 2.871734 3.630274 4.547145 19 H 2.445544 2.839527 3.581918 3.073238 4.155338 16 17 18 19 16 H 0.000000 17 C 3.073238 0.000000 18 H 4.155338 1.105198 0.000000 19 H 3.126591 1.105864 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604885 0.7236770 0.6465178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6584340135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.920094978933E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226560 0.000003551 0.001225105 2 6 0.000226560 -0.000003563 0.001225103 3 6 0.000561248 -0.000044961 -0.000127787 4 6 0.001001066 0.000011336 -0.001743750 5 6 0.001001067 -0.000011326 -0.001743750 6 6 0.000561251 0.000044960 -0.000127784 7 1 0.000046511 -0.000003794 -0.000010828 8 1 0.000101268 -0.000004647 -0.000261310 9 1 0.000101268 0.000004649 -0.000261310 10 1 0.000046512 0.000003794 -0.000010827 11 16 -0.001359521 0.000000001 0.000207647 12 8 0.000629250 0.000000022 -0.002819095 13 8 -0.003804703 -0.000000005 0.000325301 14 6 0.000252413 0.000165146 0.001679112 15 1 0.000029129 -0.000037035 0.000215969 16 1 0.000049289 0.000107032 0.000166560 17 6 0.000252412 -0.000165160 0.001679115 18 1 0.000029129 0.000037034 0.000215970 19 1 0.000049289 -0.000107034 0.000166560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804703 RMS 0.000866904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821845 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76723 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695548 -0.712589 -0.389942 2 6 0 0.695551 0.712588 -0.389938 3 6 0 1.863412 1.413419 -0.114145 4 6 0 3.030122 0.697305 0.198692 5 6 0 3.030120 -0.697318 0.198688 6 6 0 1.863407 -1.413426 -0.114153 7 1 0 1.870246 2.501522 -0.109639 8 1 0 3.938838 1.241346 0.454251 9 1 0 3.938834 -1.241363 0.454244 10 1 0 1.870236 -2.501529 -0.109653 11 16 0 -1.677643 0.000003 0.138238 12 8 0 -2.993026 0.000007 -0.455868 13 8 0 -1.562115 -0.000001 1.578938 14 6 0 -0.665141 1.315788 -0.525791 15 1 0 -0.765824 2.271532 0.020260 16 1 0 -0.914393 1.571096 -1.572654 17 6 0 -0.665146 -1.315782 -0.525799 18 1 0 -0.765832 -2.271529 0.020247 19 1 0 -0.914399 -1.571084 -1.572662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 H 3.433510 2.158416 1.088134 2.166929 3.416570 8 H 3.879362 3.392809 2.158721 1.089521 2.156270 9 H 3.392809 3.879362 3.417355 2.156270 1.089521 10 H 2.158416 3.433510 3.914956 3.416570 2.166929 11 S 2.533534 2.533534 3.821061 4.759510 4.759510 12 O 3.757355 3.757355 5.069467 6.098605 6.098605 13 O 3.079174 3.079174 4.074129 4.845613 4.845613 14 C 2.446271 1.494587 2.563702 3.816067 4.269944 15 H 3.347962 2.175818 2.768989 4.113300 4.822353 16 H 3.034129 2.174344 3.141387 4.411392 4.882882 17 C 1.494587 2.446271 3.743208 4.269944 3.816067 18 H 2.175818 3.347962 4.528778 4.822353 4.113299 19 H 2.174344 3.034129 4.330215 4.882882 4.411392 6 7 8 9 10 6 C 0.000000 7 H 3.914956 0.000000 8 H 3.417355 2.486984 0.000000 9 H 2.158721 4.313492 2.482710 0.000000 10 H 1.088134 5.003051 4.313492 2.486984 0.000000 11 S 3.821062 4.348167 5.760699 5.760699 4.348167 12 O 5.069467 5.479860 7.100703 7.100702 5.479859 13 O 4.074129 4.570559 5.750335 5.750335 4.570560 14 C 3.743208 2.829724 4.707723 5.356872 4.601436 15 H 4.528778 2.649270 4.835646 5.887493 5.454154 16 H 4.330215 3.280292 5.269813 5.964231 5.145950 17 C 2.563701 4.601436 5.356872 4.707723 2.829724 18 H 2.768989 5.454154 5.887493 4.835646 2.649270 19 H 3.141386 5.145950 5.964231 5.269813 3.280292 11 12 13 14 15 11 S 0.000000 12 O 1.443328 0.000000 13 O 1.445324 2.487557 0.000000 14 C 1.788123 2.674923 2.639270 0.000000 15 H 2.450546 3.216668 2.867650 1.105330 0.000000 16 H 2.445002 2.834827 3.580561 1.105997 1.746441 17 C 1.788123 2.674923 2.639270 2.631570 3.630033 18 H 2.450546 3.216667 2.867651 3.630033 4.543061 19 H 2.445002 2.834827 3.580561 3.080925 4.162351 16 17 18 19 16 H 0.000000 17 C 3.080925 0.000000 18 H 4.162351 1.105330 0.000000 19 H 3.142180 1.105997 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637409 0.7217681 0.6446433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5535173498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.924470521288E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222393 0.000003457 0.001178929 2 6 0.000222393 -0.000003467 0.001178926 3 6 0.000537949 -0.000044082 -0.000133912 4 6 0.000946653 0.000011435 -0.001689007 5 6 0.000946654 -0.000011425 -0.001689007 6 6 0.000537951 0.000044081 -0.000133910 7 1 0.000044622 -0.000003719 -0.000011722 8 1 0.000094817 -0.000004550 -0.000252319 9 1 0.000094818 0.000004552 -0.000252319 10 1 0.000044622 0.000003719 -0.000011722 11 16 -0.001293602 0.000000001 0.000213664 12 8 0.000661600 0.000000019 -0.002731991 13 8 -0.003704105 -0.000000003 0.000291925 14 6 0.000245774 0.000160930 0.001644736 15 1 0.000028935 -0.000037716 0.000211739 16 1 0.000046910 0.000105020 0.000164757 17 6 0.000245773 -0.000160943 0.001644737 18 1 0.000028935 0.000037715 0.000211740 19 1 0.000046909 -0.000105022 0.000164757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704105 RMS 0.000841145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940195 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01153 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696788 -0.712506 -0.382791 2 6 0 0.696790 0.712506 -0.382787 3 6 0 1.866631 1.413276 -0.115006 4 6 0 3.035895 0.697308 0.188404 5 6 0 3.035893 -0.697320 0.188400 6 6 0 1.866625 -1.413283 -0.115014 7 1 0 1.873451 2.501390 -0.110536 8 1 0 3.946715 1.241391 0.436253 9 1 0 3.946710 -1.241408 0.436246 10 1 0 1.873442 -2.501396 -0.110550 11 16 0 -1.680507 0.000003 0.138700 12 8 0 -2.990076 0.000007 -0.468467 13 8 0 -1.579087 -0.000001 1.580428 14 6 0 -0.663591 1.316748 -0.515695 15 1 0 -0.763716 2.269401 0.036096 16 1 0 -0.911161 1.578991 -1.561382 17 6 0 -0.663596 -1.316743 -0.515702 18 1 0 -0.763725 -2.269398 0.036084 19 1 0 -0.911167 -1.578980 -1.561390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826559 2.431841 1.404225 7 H 3.433335 2.158416 1.088144 2.166876 3.416486 8 H 3.879507 3.393016 2.158745 1.089517 2.156300 9 H 3.393016 3.879507 3.417303 2.156300 1.089517 10 H 2.158416 3.433335 3.914681 3.416486 2.166876 11 S 2.535971 2.535971 3.826734 4.767930 4.767930 12 O 3.756059 3.756059 5.070489 6.101642 6.101642 13 O 3.088932 3.088931 4.092044 4.870527 4.870527 14 C 2.446664 1.494460 2.563569 3.816498 4.270644 15 H 3.346686 2.175423 2.770290 4.114818 4.823035 16 H 3.037357 2.173796 3.136174 4.406628 4.880837 17 C 1.494460 2.446664 3.743742 4.270644 3.816498 18 H 2.175423 3.346686 4.528100 4.823035 4.114818 19 H 2.173796 3.037357 4.331487 4.880837 4.406628 6 7 8 9 10 6 C 0.000000 7 H 3.914681 0.000000 8 H 3.417303 2.486965 0.000000 9 H 2.158745 4.313457 2.482799 0.000000 10 H 1.088144 5.002786 4.313457 2.486965 0.000000 11 S 3.826734 4.353122 5.770199 5.770199 4.353122 12 O 5.070489 5.480778 7.104830 7.104830 5.480778 13 O 4.092044 4.586538 5.777947 5.777948 4.586539 14 C 3.743742 2.829154 4.708163 5.357726 4.602054 15 H 4.528100 2.651410 4.837881 5.888465 5.453129 16 H 4.331487 3.272589 5.263409 5.961886 5.148640 17 C 2.563569 4.602054 5.357726 4.708163 2.829154 18 H 2.770290 5.453129 5.888465 4.837881 2.651410 19 H 3.136174 5.148640 5.961886 5.263409 3.272589 11 12 13 14 15 11 S 0.000000 12 O 1.443476 0.000000 13 O 1.445290 2.487742 0.000000 14 C 1.787784 2.673681 2.639260 0.000000 15 H 2.449735 3.218915 2.863560 1.105462 0.000000 16 H 2.444459 2.830113 3.579150 1.106130 1.746523 17 C 1.787784 2.673681 2.639260 2.633491 3.629729 18 H 2.449735 3.218914 2.863560 3.629729 4.538800 19 H 2.444458 2.830113 3.579150 3.088691 4.169381 16 17 18 19 16 H 0.000000 17 C 3.088691 0.000000 18 H 4.169381 1.105462 0.000000 19 H 3.157971 1.106130 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668729 0.7198989 0.6428116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4504518812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.928716676561E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217662 0.000003326 0.001134942 2 6 0.000217662 -0.000003335 0.001134940 3 6 0.000514824 -0.000043211 -0.000138378 4 6 0.000894441 0.000011558 -0.001635858 5 6 0.000894441 -0.000011549 -0.001635857 6 6 0.000514825 0.000043210 -0.000138376 7 1 0.000042718 -0.000003646 -0.000012381 8 1 0.000088663 -0.000004467 -0.000243688 9 1 0.000088663 0.000004468 -0.000243688 10 1 0.000042718 0.000003646 -0.000012381 11 16 -0.001230248 0.000000001 0.000216989 12 8 0.000690781 0.000000016 -0.002645459 13 8 -0.003601675 -0.000000002 0.000258223 14 6 0.000238916 0.000156907 0.001610114 15 1 0.000028662 -0.000038394 0.000207459 16 1 0.000044686 0.000103009 0.000162912 17 6 0.000238915 -0.000156919 0.001610115 18 1 0.000028662 0.000038393 0.000207460 19 1 0.000044686 -0.000103011 0.000162912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601675 RMS 0.000815704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072022 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25584 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698035 -0.712422 -0.375693 2 6 0 0.698037 0.712422 -0.375689 3 6 0 1.869803 1.413134 -0.115917 4 6 0 3.041520 0.697312 0.178132 5 6 0 3.041518 -0.697325 0.178128 6 6 0 1.869798 -1.413140 -0.115925 7 1 0 1.876612 2.501257 -0.111502 8 1 0 3.954360 1.241435 0.418328 9 1 0 3.954355 -1.241452 0.418321 10 1 0 1.876603 -2.501264 -0.111516 11 16 0 -1.683309 0.000003 0.139182 12 8 0 -2.986905 0.000007 -0.481047 13 8 0 -1.596092 -0.000001 1.581808 14 6 0 -0.662036 1.317712 -0.505509 15 1 0 -0.761570 2.267180 0.052113 16 1 0 -0.907997 1.586989 -1.549928 17 6 0 -0.662041 -1.317707 -0.505516 18 1 0 -0.761579 -2.267177 0.052101 19 1 0 -0.908003 -1.586978 -1.549936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826274 2.431751 1.404203 7 H 3.433159 2.158418 1.088154 2.166822 3.416404 8 H 3.879649 3.393222 2.158767 1.089514 2.156331 9 H 3.393222 3.879649 3.417250 2.156331 1.089514 10 H 2.158418 3.433159 3.914406 3.416404 2.166822 11 S 2.538394 2.538394 3.832313 4.776167 4.776167 12 O 3.754655 3.754655 5.071278 6.104315 6.104315 13 O 3.098770 3.098770 4.109946 4.895304 4.895304 14 C 2.447057 1.494332 2.563415 3.816882 4.271304 15 H 3.345369 2.175027 2.771598 4.116292 4.823654 16 H 3.040635 2.173258 3.130940 4.401863 4.878825 17 C 1.494332 2.447057 3.744264 4.271304 3.816882 18 H 2.175027 3.345369 4.527371 4.823654 4.116292 19 H 2.173258 3.040635 4.332815 4.878825 4.401863 6 7 8 9 10 6 C 0.000000 7 H 3.914406 0.000000 8 H 3.417250 2.486947 0.000000 9 H 2.158767 4.313421 2.482887 0.000000 10 H 1.088154 5.002521 4.313421 2.486947 0.000000 11 S 3.832313 4.357999 5.779479 5.779479 4.357999 12 O 5.071278 5.481480 7.108528 7.108528 5.481479 13 O 4.109946 4.602529 5.805374 5.805374 4.602529 14 C 3.744264 2.828561 4.708546 5.358531 4.602662 15 H 4.527371 2.653596 4.840068 5.889360 5.452044 16 H 4.332815 3.264813 5.256991 5.959577 5.151392 17 C 2.563415 4.602662 5.358530 4.708546 2.828561 18 H 2.771598 5.452044 5.889359 4.840068 2.653596 19 H 3.130940 5.151392 5.959577 5.256991 3.264813 11 12 13 14 15 11 S 0.000000 12 O 1.443623 0.000000 13 O 1.445260 2.487917 0.000000 14 C 1.787451 2.672445 2.639265 0.000000 15 H 2.448933 3.221249 2.859458 1.105594 0.000000 16 H 2.443916 2.825399 3.577678 1.106263 1.746607 17 C 1.787451 2.672445 2.639265 2.635419 3.629362 18 H 2.448933 3.221249 2.859459 3.629362 4.534357 19 H 2.443916 2.825398 3.577679 3.096538 4.176426 16 17 18 19 16 H 0.000000 17 C 3.096538 0.000000 18 H 4.176426 1.105594 0.000000 19 H 3.173967 1.106263 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698908 0.7180700 0.6410221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3493092172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.932835394817E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212543 0.000003138 0.001092832 2 6 0.000212544 -0.000003146 0.001092830 3 6 0.000491978 -0.000042347 -0.000141506 4 6 0.000844357 0.000011681 -0.001584099 5 6 0.000844357 -0.000011673 -0.001584099 6 6 0.000491979 0.000042347 -0.000141504 7 1 0.000040818 -0.000003575 -0.000012851 8 1 0.000082787 -0.000004394 -0.000235367 9 1 0.000082788 0.000004396 -0.000235367 10 1 0.000040818 0.000003575 -0.000012851 11 16 -0.001169340 0.000000001 0.000218279 12 8 0.000716949 0.000000012 -0.002559557 13 8 -0.003498261 0.000000000 0.000224664 14 6 0.000231920 0.000152950 0.001575189 15 1 0.000028322 -0.000039056 0.000203100 16 1 0.000042600 0.000100959 0.000161009 17 6 0.000231919 -0.000152961 0.001575189 18 1 0.000028322 0.000039055 0.000203101 19 1 0.000042600 -0.000100961 0.000161008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498261 RMS 0.000790605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216376 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50015 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699288 -0.712337 -0.368643 2 6 0 0.699291 0.712337 -0.368639 3 6 0 1.872927 1.412992 -0.116873 4 6 0 3.046999 0.697318 0.167873 5 6 0 3.046996 -0.697330 0.167869 6 6 0 1.872922 -1.412998 -0.116881 7 1 0 1.879725 2.501125 -0.112530 8 1 0 3.961779 1.241478 0.400468 9 1 0 3.961774 -1.241495 0.400461 10 1 0 1.879716 -2.501132 -0.112544 11 16 0 -1.686050 0.000003 0.139680 12 8 0 -2.983515 0.000007 -0.493602 13 8 0 -1.613121 -0.000001 1.583072 14 6 0 -0.660478 1.318679 -0.495234 15 1 0 -0.759388 2.264865 0.068309 16 1 0 -0.904897 1.595090 -1.538291 17 6 0 -0.660483 -1.318674 -0.495241 18 1 0 -0.759397 -2.264862 0.068297 19 1 0 -0.904903 -1.595078 -1.538299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 H 3.432982 2.158422 1.088163 2.166766 3.416323 8 H 3.879790 3.393427 2.158786 1.089510 2.156364 9 H 3.393427 3.879790 3.417194 2.156364 1.089510 10 H 2.158422 3.432982 3.914132 3.416323 2.166766 11 S 2.540798 2.540798 3.837796 4.784223 4.784223 12 O 3.753144 3.753144 5.071833 6.106627 6.106627 13 O 3.108673 3.108673 4.127820 4.919935 4.919935 14 C 2.447451 1.494205 2.563239 3.817223 4.271928 15 H 3.344009 2.174629 2.772916 4.117730 4.824217 16 H 3.043962 2.172730 3.125683 4.397098 4.876847 17 C 1.494205 2.447451 3.744774 4.271928 3.817223 18 H 2.174629 3.344009 4.526591 4.824217 4.117730 19 H 2.172730 3.043962 4.334199 4.876847 4.397098 6 7 8 9 10 6 C 0.000000 7 H 3.914132 0.000000 8 H 3.417194 2.486930 0.000000 9 H 2.158786 4.313385 2.482973 0.000000 10 H 1.088163 5.002257 4.313385 2.486930 0.000000 11 S 3.837796 4.362795 5.788543 5.788544 4.362795 12 O 5.071832 5.481963 7.111801 7.111801 5.481963 13 O 4.127820 4.618514 5.832609 5.832609 4.618515 14 C 3.744774 2.827946 4.708875 5.359289 4.603259 15 H 4.526591 2.655832 4.842217 5.890183 5.450899 16 H 4.334199 3.256965 5.250558 5.957303 5.154208 17 C 2.563239 4.603259 5.359289 4.708875 2.827946 18 H 2.772916 5.450899 5.890183 4.842217 2.655832 19 H 3.125683 5.154208 5.957303 5.250558 3.256965 11 12 13 14 15 11 S 0.000000 12 O 1.443767 0.000000 13 O 1.445234 2.488083 0.000000 14 C 1.787126 2.671217 2.639281 0.000000 15 H 2.448141 3.223673 2.855343 1.105726 0.000000 16 H 2.443376 2.820694 3.576144 1.106396 1.746692 17 C 1.787126 2.671217 2.639281 2.637354 3.628928 18 H 2.448141 3.223673 2.855344 3.628928 4.529727 19 H 2.443376 2.820694 3.576144 3.104466 4.183482 16 17 18 19 16 H 0.000000 17 C 3.104466 0.000000 18 H 4.183482 1.105726 0.000000 19 H 3.190167 1.106396 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728000 0.7162814 0.6392745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2501381594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.936828613622E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207133 0.000002932 0.001052344 2 6 0.000207133 -0.000002940 0.001052343 3 6 0.000469540 -0.000041491 -0.000143538 4 6 0.000796296 0.000011807 -0.001533582 5 6 0.000796296 -0.000011800 -0.001533581 6 6 0.000469541 0.000041491 -0.000143536 7 1 0.000038937 -0.000003505 -0.000013169 8 1 0.000077176 -0.000004331 -0.000227314 9 1 0.000077176 0.000004333 -0.000227314 10 1 0.000038938 0.000003505 -0.000013168 11 16 -0.001110768 0.000000000 0.000218022 12 8 0.000740263 0.000000012 -0.002474375 13 8 -0.003394473 0.000000000 0.000191587 14 6 0.000224847 0.000148991 0.001539950 15 1 0.000027925 -0.000039696 0.000198652 16 1 0.000040634 0.000098850 0.000159038 17 6 0.000224846 -0.000149001 0.001539950 18 1 0.000027926 0.000039694 0.000198652 19 1 0.000040634 -0.000098852 0.000159038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394473 RMS 0.000765869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372805 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74445 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700545 -0.712251 -0.361637 2 6 0 0.700548 0.712251 -0.361633 3 6 0 1.876001 1.412851 -0.117869 4 6 0 3.052332 0.697325 0.157627 5 6 0 3.052330 -0.697337 0.157623 6 6 0 1.875995 -1.412857 -0.117877 7 1 0 1.882787 2.500994 -0.113610 8 1 0 3.968975 1.241520 0.382666 9 1 0 3.968971 -1.241538 0.382659 10 1 0 1.882778 -2.501000 -0.113624 11 16 0 -1.688730 0.000003 0.140191 12 8 0 -2.979908 0.000007 -0.506131 13 8 0 -1.630166 -0.000001 1.584215 14 6 0 -0.658919 1.319650 -0.484871 15 1 0 -0.757173 2.262453 0.084679 16 1 0 -0.901858 1.603290 -1.526472 17 6 0 -0.658924 -1.319644 -0.484878 18 1 0 -0.757182 -2.262451 0.084667 19 1 0 -0.901864 -1.603279 -1.526480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 H 3.432806 2.158427 1.088173 2.166709 3.416243 8 H 3.879929 3.393631 2.158803 1.089507 2.156398 9 H 3.393631 3.879929 3.417137 2.156398 1.089507 10 H 2.158427 3.432806 3.913859 3.416243 2.166709 11 S 2.543182 2.543182 3.843181 4.792102 4.792102 12 O 3.751523 3.751523 5.072152 6.108580 6.108580 13 O 3.118630 3.118630 4.145654 4.944412 4.944412 14 C 2.447846 1.494078 2.563044 3.817523 4.272517 15 H 3.342605 2.174229 2.774249 4.119136 4.824728 16 H 3.047338 2.172212 3.120405 4.392333 4.874902 17 C 1.494078 2.447846 3.745273 4.272517 3.817523 18 H 2.174229 3.342605 4.525761 4.824727 4.119136 19 H 2.172212 3.047338 4.335638 4.874902 4.392333 6 7 8 9 10 6 C 0.000000 7 H 3.913859 0.000000 8 H 3.417137 2.486915 0.000000 9 H 2.158803 4.313350 2.483058 0.000000 10 H 1.088173 5.001994 4.313350 2.486915 0.000000 11 S 3.843181 4.367506 5.797395 5.797395 4.367506 12 O 5.072152 5.482227 7.114654 7.114654 5.482227 13 O 4.145654 4.634482 5.859648 5.859649 4.634483 14 C 3.745273 2.827310 4.709154 5.360005 4.603848 15 H 4.525761 2.658122 4.844335 5.890941 5.449693 16 H 4.335638 3.249046 5.244112 5.955065 5.157086 17 C 2.563044 4.603848 5.360005 4.709154 2.827310 18 H 2.774249 5.449693 5.890941 4.844335 2.658122 19 H 3.120405 5.157086 5.955065 5.244111 3.249046 11 12 13 14 15 11 S 0.000000 12 O 1.443909 0.000000 13 O 1.445211 2.488242 0.000000 14 C 1.786808 2.670000 2.639302 0.000000 15 H 2.447358 3.226185 2.851214 1.105857 0.000000 16 H 2.442839 2.816009 3.574542 1.106528 1.746779 17 C 1.786808 2.670000 2.639302 2.639294 3.628426 18 H 2.447358 3.226185 2.851215 3.628426 4.524904 19 H 2.442839 2.816008 3.574542 3.112472 4.190544 16 17 18 19 16 H 0.000000 17 C 3.112472 0.000000 18 H 4.190544 1.105857 0.000000 19 H 3.206569 1.106528 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756048 0.7145332 0.6375684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1529725238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.940698265808E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201579 0.000002585 0.001013305 2 6 0.000201579 -0.000002592 0.001013303 3 6 0.000447436 -0.000040643 -0.000144713 4 6 0.000750245 0.000011817 -0.001484161 5 6 0.000750245 -0.000011810 -0.001484160 6 6 0.000447437 0.000040642 -0.000144711 7 1 0.000037085 -0.000003435 -0.000013365 8 1 0.000071814 -0.000004275 -0.000219500 9 1 0.000071814 0.000004276 -0.000219500 10 1 0.000037085 0.000003435 -0.000013365 11 16 -0.001054426 0.000000001 0.000216569 12 8 0.000760877 0.000000009 -0.002390001 13 8 -0.003290748 0.000000001 0.000159229 14 6 0.000217733 0.000144975 0.001504420 15 1 0.000027483 -0.000040310 0.000194114 16 1 0.000038774 0.000096678 0.000157001 17 6 0.000217732 -0.000144985 0.001504419 18 1 0.000027483 0.000040308 0.000194114 19 1 0.000038774 -0.000096680 0.000157001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290748 RMS 0.000741507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541538 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98876 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701804 -0.712165 -0.354673 2 6 0 0.701807 0.712164 -0.354669 3 6 0 1.879022 1.412710 -0.118902 4 6 0 3.057523 0.697333 0.147390 5 6 0 3.057520 -0.697346 0.147386 6 6 0 1.879017 -1.412716 -0.118910 7 1 0 1.885796 2.500863 -0.114738 8 1 0 3.975954 1.241562 0.364917 9 1 0 3.975949 -1.241579 0.364910 10 1 0 1.885786 -2.500870 -0.114752 11 16 0 -1.691350 0.000003 0.140714 12 8 0 -2.976085 0.000007 -0.518628 13 8 0 -1.647221 -0.000001 1.585232 14 6 0 -0.657358 1.320622 -0.474423 15 1 0 -0.754928 2.259944 0.101221 16 1 0 -0.898877 1.611589 -1.514472 17 6 0 -0.657363 -1.320617 -0.474430 18 1 0 -0.754937 -2.259941 0.101209 19 1 0 -0.898884 -1.611578 -1.514480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825426 2.431481 1.404115 7 H 3.432630 2.158435 1.088182 2.166651 3.416165 8 H 3.880066 3.393833 2.158819 1.089504 2.156433 9 H 3.393833 3.880066 3.417079 2.156433 1.089504 10 H 2.158435 3.432630 3.913587 3.416165 2.166651 11 S 2.545541 2.545541 3.848467 4.799803 4.799803 12 O 3.749792 3.749792 5.072235 6.110177 6.110177 13 O 3.128630 3.128630 4.163437 4.968730 4.968730 14 C 2.448241 1.493952 2.562830 3.817785 4.273074 15 H 3.341158 2.173829 2.775599 4.120517 4.825189 16 H 3.050762 2.171704 3.115107 4.387568 4.872990 17 C 1.493952 2.448241 3.745761 4.273074 3.817785 18 H 2.173829 3.341158 4.524881 4.825189 4.120517 19 H 2.171704 3.050762 4.337132 4.872990 4.387568 6 7 8 9 10 6 C 0.000000 7 H 3.913587 0.000000 8 H 3.417079 2.486900 0.000000 9 H 2.158819 4.313314 2.483141 0.000000 10 H 1.088182 5.001733 4.313314 2.486900 0.000000 11 S 3.848467 4.372131 5.806038 5.806038 4.372131 12 O 5.072235 5.482271 7.117089 7.117089 5.482271 13 O 4.163438 4.650422 5.886488 5.886488 4.650422 14 C 3.745761 2.826654 4.709387 5.360681 4.604427 15 H 4.524882 2.660470 4.846430 5.891638 5.448427 16 H 4.337132 3.241059 5.237652 5.952863 5.160027 17 C 2.562830 4.604427 5.360680 4.709387 2.826654 18 H 2.775599 5.448427 5.891638 4.846430 2.660470 19 H 3.115107 5.160028 5.952863 5.237652 3.241059 11 12 13 14 15 11 S 0.000000 12 O 1.444048 0.000000 13 O 1.445191 2.488394 0.000000 14 C 1.786496 2.668796 2.639328 0.000000 15 H 2.446585 3.228787 2.847073 1.105989 0.000000 16 H 2.442307 2.811351 3.572870 1.106659 1.746868 17 C 1.786496 2.668796 2.639328 2.641239 3.627852 18 H 2.446585 3.228787 2.847073 3.627852 4.519885 19 H 2.442307 2.811351 3.572870 3.120552 4.197605 16 17 18 19 16 H 0.000000 17 C 3.120552 0.000000 18 H 4.197605 1.105989 0.000000 19 H 3.223167 1.106659 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783090 0.7128254 0.6359032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0578362287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.944446283890E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195863 0.000002239 0.000975537 2 6 0.000195863 -0.000002246 0.000975537 3 6 0.000425865 -0.000039802 -0.000145152 4 6 0.000706048 0.000011847 -0.001435769 5 6 0.000706048 -0.000011841 -0.001435768 6 6 0.000425865 0.000039802 -0.000145150 7 1 0.000035268 -0.000003368 -0.000013465 8 1 0.000066691 -0.000004223 -0.000211897 9 1 0.000066691 0.000004224 -0.000211896 10 1 0.000035269 0.000003368 -0.000013464 11 16 -0.001000229 0.000000000 0.000214185 12 8 0.000778931 0.000000008 -0.002306530 13 8 -0.003187416 0.000000003 0.000127773 14 6 0.000210613 0.000140898 0.001468644 15 1 0.000027001 -0.000040894 0.000189487 16 1 0.000037007 0.000094436 0.000154899 17 6 0.000210612 -0.000140908 0.001468643 18 1 0.000027001 0.000040892 0.000189487 19 1 0.000037007 -0.000094438 0.000154899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187416 RMS 0.000717530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723119 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23307 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703065 -0.712078 -0.347747 2 6 0 0.703068 0.712077 -0.347743 3 6 0 1.881989 1.412570 -0.119970 4 6 0 3.062570 0.697343 0.137163 5 6 0 3.062568 -0.697355 0.137159 6 6 0 1.881984 -1.412577 -0.119977 7 1 0 1.888749 2.500733 -0.115909 8 1 0 3.982718 1.241603 0.347217 9 1 0 3.982713 -1.241620 0.347210 10 1 0 1.888739 -2.500740 -0.115923 11 16 0 -1.693911 0.000003 0.141247 12 8 0 -2.972047 0.000007 -0.531091 13 8 0 -1.664280 -0.000001 1.586119 14 6 0 -0.655798 1.321596 -0.463891 15 1 0 -0.752655 2.257333 0.117931 16 1 0 -0.895952 1.619983 -1.502290 17 6 0 -0.655802 -1.321591 -0.463898 18 1 0 -0.752663 -2.257331 0.117918 19 1 0 -0.895959 -1.619972 -1.502299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 H 3.432455 2.158443 1.088192 2.166592 3.416089 8 H 3.880202 3.394035 2.158832 1.089501 2.156469 9 H 3.394035 3.880202 3.417019 2.156469 1.089501 10 H 2.158443 3.432455 3.913318 3.416089 2.166592 11 S 2.547875 2.547875 3.853653 4.807329 4.807329 12 O 3.747950 3.747950 5.072082 6.111420 6.111420 13 O 3.138664 3.138664 4.181162 4.992883 4.992883 14 C 2.448637 1.493826 2.562600 3.818012 4.273601 15 H 3.339667 2.173429 2.776971 4.121878 4.825606 16 H 3.054232 2.171206 3.109789 4.382805 4.871112 17 C 1.493826 2.448637 3.746239 4.273601 3.818012 18 H 2.173429 3.339667 4.523953 4.825606 4.121878 19 H 2.171206 3.054232 4.338679 4.871112 4.382805 6 7 8 9 10 6 C 0.000000 7 H 3.913318 0.000000 8 H 3.417019 2.486886 0.000000 9 H 2.158832 4.313278 2.483222 0.000000 10 H 1.088192 5.001473 4.313278 2.486886 0.000000 11 S 3.853653 4.376669 5.814474 5.814474 4.376669 12 O 5.072082 5.482093 7.119111 7.119111 5.482093 13 O 4.181163 4.666324 5.913124 5.913125 4.666325 14 C 3.746239 2.825982 4.709577 5.361319 4.604997 15 H 4.523953 2.662881 4.848508 5.892278 5.447100 16 H 4.338679 3.233007 5.231183 5.950697 5.163030 17 C 2.562600 4.604997 5.361319 4.709577 2.825982 18 H 2.776971 5.447100 5.892278 4.848508 2.662881 19 H 3.109789 5.163030 5.950697 5.231183 3.233007 11 12 13 14 15 11 S 0.000000 12 O 1.444185 0.000000 13 O 1.445176 2.488540 0.000000 14 C 1.786191 2.667606 2.639355 0.000000 15 H 2.445822 3.231478 2.842920 1.106120 0.000000 16 H 2.441780 2.806728 3.571127 1.106789 1.746958 17 C 1.786191 2.667606 2.639355 2.643186 3.627202 18 H 2.445822 3.231478 2.842920 3.627202 4.514663 19 H 2.441780 2.806728 3.571127 3.128704 4.204661 16 17 18 19 16 H 0.000000 17 C 3.128704 0.000000 18 H 4.204661 1.106120 0.000000 19 H 3.239955 1.106789 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809160 0.7111579 0.6342787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9647473112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.948074602885E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190068 0.000001837 0.000938934 2 6 0.000190068 -0.000001843 0.000938933 3 6 0.000404778 -0.000038968 -0.000145007 4 6 0.000663675 0.000011825 -0.001388317 5 6 0.000663675 -0.000011819 -0.001388317 6 6 0.000404778 0.000038967 -0.000145005 7 1 0.000033494 -0.000003300 -0.000013487 8 1 0.000061797 -0.000004177 -0.000204488 9 1 0.000061797 0.000004178 -0.000204488 10 1 0.000033494 0.000003300 -0.000013486 11 16 -0.000948074 0.000000001 0.000211109 12 8 0.000794519 0.000000007 -0.002224075 13 8 -0.003084719 0.000000002 0.000097358 14 6 0.000203509 0.000136758 0.001432656 15 1 0.000026488 -0.000041445 0.000184780 16 1 0.000035329 0.000092131 0.000152732 17 6 0.000203508 -0.000136767 0.001432655 18 1 0.000026488 0.000041444 0.000184781 19 1 0.000035329 -0.000092133 0.000152731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084719 RMS 0.000693945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916662 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47738 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704325 -0.711991 -0.340858 2 6 0 0.704328 0.711990 -0.340854 3 6 0 1.884901 1.412431 -0.121069 4 6 0 3.067477 0.697353 0.126945 5 6 0 3.067474 -0.697365 0.126941 6 6 0 1.884896 -1.412438 -0.121077 7 1 0 1.891645 2.500604 -0.117117 8 1 0 3.989269 1.241643 0.329564 9 1 0 3.989264 -1.241659 0.329557 10 1 0 1.891635 -2.500610 -0.117131 11 16 0 -1.696412 0.000003 0.141788 12 8 0 -2.967795 0.000007 -0.543515 13 8 0 -1.681339 -0.000001 1.586873 14 6 0 -0.654237 1.322569 -0.453276 15 1 0 -0.750355 2.254618 0.134804 16 1 0 -0.893081 1.628469 -1.489928 17 6 0 -0.654242 -1.322565 -0.453283 18 1 0 -0.750363 -2.254616 0.134791 19 1 0 -0.893088 -1.628458 -1.489937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 H 3.432281 2.158453 1.088201 2.166532 3.416013 8 H 3.880335 3.394235 2.158843 1.089498 2.156505 9 H 3.394235 3.880335 3.416959 2.156505 1.089498 10 H 2.158453 3.432281 3.913050 3.416013 2.166532 11 S 2.550180 2.550180 3.858737 4.814681 4.814681 12 O 3.745995 3.745995 5.071692 6.112309 6.112309 13 O 3.148725 3.148725 4.198821 5.016866 5.016866 14 C 2.449033 1.493702 2.562354 3.818207 4.274099 15 H 3.338131 2.173029 2.778367 4.123224 4.825980 16 H 3.057748 2.170719 3.104454 4.378045 4.869268 17 C 1.493702 2.449033 3.746707 4.274099 3.818207 18 H 2.173029 3.338131 4.522977 4.825980 4.123224 19 H 2.170719 3.057748 4.340279 4.869268 4.378045 6 7 8 9 10 6 C 0.000000 7 H 3.913050 0.000000 8 H 3.416959 2.486873 0.000000 9 H 2.158843 4.313243 2.483302 0.000000 10 H 1.088201 5.001214 4.313243 2.486873 0.000000 11 S 3.858737 4.381117 5.822705 5.822705 4.381117 12 O 5.071692 5.481693 7.120721 7.120721 5.481693 13 O 4.198821 4.682181 5.939554 5.939554 4.682181 14 C 3.746707 2.825293 4.709727 5.361921 4.605558 15 H 4.522977 2.665358 4.850576 5.892866 5.445712 16 H 4.340279 3.224892 5.224704 5.948568 5.166093 17 C 2.562354 4.605558 5.361921 4.709727 2.825293 18 H 2.778367 5.445712 5.892866 4.850575 2.665358 19 H 3.104454 5.166093 5.948568 5.224704 3.224892 11 12 13 14 15 11 S 0.000000 12 O 1.444319 0.000000 13 O 1.445163 2.488679 0.000000 14 C 1.785892 2.666433 2.639382 0.000000 15 H 2.445069 3.234259 2.838758 1.106251 0.000000 16 H 2.441258 2.802146 3.569309 1.106919 1.747051 17 C 1.785892 2.666433 2.639382 2.645134 3.626475 18 H 2.445069 3.234259 2.838758 3.626475 4.509235 19 H 2.441258 2.802146 3.569309 3.136922 4.211702 16 17 18 19 16 H 0.000000 17 C 3.136922 0.000000 18 H 4.211702 1.106251 0.000000 19 H 3.256927 1.106919 1.747051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834286 0.7095305 0.6326945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8737176088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.951585161029E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184186 0.000001443 0.000903385 2 6 0.000184186 -0.000001449 0.000903385 3 6 0.000384280 -0.000038142 -0.000144358 4 6 0.000623021 0.000011826 -0.001341774 5 6 0.000623020 -0.000011820 -0.001341773 6 6 0.000384280 0.000038141 -0.000144357 7 1 0.000031762 -0.000003234 -0.000013442 8 1 0.000057121 -0.000004133 -0.000197253 9 1 0.000057121 0.000004134 -0.000197252 10 1 0.000031762 0.000003234 -0.000013442 11 16 -0.000897906 0.000000000 0.000207459 12 8 0.000807792 0.000000007 -0.002142691 13 8 -0.002982850 0.000000003 0.000068066 14 6 0.000196436 0.000132546 0.001396517 15 1 0.000025949 -0.000041964 0.000180000 16 1 0.000033728 0.000089764 0.000150508 17 6 0.000196436 -0.000132555 0.001396516 18 1 0.000025949 0.000041963 0.000180000 19 1 0.000033727 -0.000089765 0.000150507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982850 RMS 0.000670758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124741 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72168 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705585 -0.711903 -0.334005 2 6 0 0.705587 0.711903 -0.334001 3 6 0 1.887756 1.412294 -0.122199 4 6 0 3.072242 0.697364 0.116735 5 6 0 3.072240 -0.697377 0.116731 6 6 0 1.887751 -1.412300 -0.122207 7 1 0 1.894482 2.500476 -0.118360 8 1 0 3.995610 1.241682 0.311956 9 1 0 3.995605 -1.241698 0.311949 10 1 0 1.894473 -2.500482 -0.118374 11 16 0 -1.698853 0.000003 0.142336 12 8 0 -2.963330 0.000007 -0.555899 13 8 0 -1.698393 -0.000001 1.587491 14 6 0 -0.652677 1.323543 -0.442579 15 1 0 -0.748030 2.251798 0.151836 16 1 0 -0.890263 1.637044 -1.477385 17 6 0 -0.652682 -1.323538 -0.442586 18 1 0 -0.748038 -2.251796 0.151824 19 1 0 -0.890269 -1.637033 -1.477394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791106 2.409238 1.404001 0.000000 5 C 2.409238 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 H 3.432107 2.158464 1.088210 2.166472 3.415939 8 H 3.880467 3.394433 2.158853 1.089495 2.156542 9 H 3.394433 3.880467 3.416897 2.156542 1.089495 10 H 2.158464 3.432107 3.912784 3.415939 2.166472 11 S 2.552456 2.552456 3.863717 4.821859 4.821859 12 O 3.743927 3.743927 5.071064 6.112845 6.112845 13 O 3.158806 3.158806 4.216406 5.040675 5.040675 14 C 2.449429 1.493578 2.562093 3.818371 4.274570 15 H 3.336549 2.172629 2.779790 4.124558 4.826316 16 H 3.061307 2.170242 3.099102 4.373290 4.867458 17 C 1.493578 2.449429 3.747165 4.274570 3.818371 18 H 2.172629 3.336549 4.521952 4.826316 4.124558 19 H 2.170242 3.061307 4.341932 4.867459 4.373290 6 7 8 9 10 6 C 0.000000 7 H 3.912784 0.000000 8 H 3.416897 2.486860 0.000000 9 H 2.158853 4.313207 2.483380 0.000000 10 H 1.088210 5.000958 4.313207 2.486860 0.000000 11 S 3.863717 4.385475 5.830733 5.830733 4.385475 12 O 5.071064 5.481070 7.121922 7.121922 5.481070 13 O 4.216406 4.697985 5.965772 5.965772 4.697986 14 C 3.747165 2.824590 4.709840 5.362490 4.606110 15 H 4.521953 2.667905 4.852638 5.893405 5.444263 16 H 4.341932 3.216717 5.218219 5.946477 5.169216 17 C 2.562093 4.606110 5.362490 4.709840 2.824590 18 H 2.779790 5.444263 5.893405 4.852638 2.667905 19 H 3.099102 5.169216 5.946477 5.218219 3.216717 11 12 13 14 15 11 S 0.000000 12 O 1.444450 0.000000 13 O 1.445155 2.488812 0.000000 14 C 1.785600 2.665278 2.639408 0.000000 15 H 2.444328 3.237130 2.834589 1.106381 0.000000 16 H 2.440742 2.797612 3.567416 1.107047 1.747144 17 C 1.785600 2.665278 2.639408 2.647081 3.625666 18 H 2.444328 3.237129 2.834589 3.625666 4.503594 19 H 2.440742 2.797612 3.567416 3.145203 4.218723 16 17 18 19 16 H 0.000000 17 C 3.145203 0.000000 18 H 4.218723 1.106381 0.000000 19 H 3.274077 1.107047 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858492 0.7079432 0.6311502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7847576823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.954979900574E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178231 0.000001089 0.000868820 2 6 0.000178231 -0.000001095 0.000868819 3 6 0.000364407 -0.000037325 -0.000143286 4 6 0.000584015 0.000011867 -0.001296091 5 6 0.000584015 -0.000011861 -0.001296091 6 6 0.000364407 0.000037325 -0.000143284 7 1 0.000030078 -0.000003168 -0.000013348 8 1 0.000052658 -0.000004092 -0.000190185 9 1 0.000052658 0.000004093 -0.000190185 10 1 0.000030078 0.000003168 -0.000013348 11 16 -0.000849661 0.000000001 0.000203372 12 8 0.000818827 0.000000006 -0.002062471 13 8 -0.002881957 0.000000003 0.000039989 14 6 0.000189421 0.000128292 0.001360264 15 1 0.000025388 -0.000042447 0.000175154 16 1 0.000032198 0.000087335 0.000148227 17 6 0.000189420 -0.000128300 0.001360262 18 1 0.000025388 0.000042446 0.000175155 19 1 0.000032198 -0.000087336 0.000148227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881957 RMS 0.000647973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346452 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96599 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706841 -0.711816 -0.327186 2 6 0 0.706844 0.711815 -0.327182 3 6 0 1.890554 1.412157 -0.123357 4 6 0 3.076867 0.697377 0.106533 5 6 0 3.076865 -0.697389 0.106529 6 6 0 1.890549 -1.412164 -0.123365 7 1 0 1.897260 2.500349 -0.119636 8 1 0 4.001743 1.241720 0.294391 9 1 0 4.001738 -1.241736 0.294384 10 1 0 1.897250 -2.500356 -0.119650 11 16 0 -1.701236 0.000003 0.142891 12 8 0 -2.958653 0.000007 -0.568239 13 8 0 -1.715438 -0.000001 1.587971 14 6 0 -0.651119 1.324514 -0.431803 15 1 0 -0.745682 2.248869 0.169024 16 1 0 -0.887496 1.645704 -1.464662 17 6 0 -0.651124 -1.324510 -0.431810 18 1 0 -0.745690 -2.248867 0.169012 19 1 0 -0.887502 -1.645693 -1.464670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 H 3.431935 2.158476 1.088219 2.166411 3.415867 8 H 3.880597 3.394630 2.158861 1.089493 2.156579 9 H 3.394630 3.880597 3.416834 2.156579 1.089493 10 H 2.158476 3.431935 3.912520 3.415867 2.166411 11 S 2.554700 2.554700 3.868594 4.828864 4.828864 12 O 3.741744 3.741744 5.070197 6.113031 6.113031 13 O 3.168903 3.168902 4.233912 5.064305 5.064305 14 C 2.449825 1.493455 2.561820 3.818506 4.275015 15 H 3.334922 2.172231 2.781243 4.125884 4.826614 16 H 3.064909 2.169776 3.093736 4.368541 4.865684 17 C 1.493455 2.449825 3.747614 4.275015 3.818506 18 H 2.172231 3.334922 4.520881 4.826614 4.125884 19 H 2.169776 3.064909 4.343635 4.865684 4.368541 6 7 8 9 10 6 C 0.000000 7 H 3.912520 0.000000 8 H 3.416834 2.486848 0.000000 9 H 2.158861 4.313171 2.483456 0.000000 10 H 1.088219 5.000705 4.313171 2.486848 0.000000 11 S 3.868594 4.389741 5.838560 5.838560 4.389741 12 O 5.070197 5.480223 7.122717 7.122717 5.480223 13 O 4.233912 4.713731 5.991776 5.991776 4.713731 14 C 3.747614 2.823875 4.709919 5.363028 4.606653 15 H 4.520881 2.670525 4.854699 5.893898 5.442753 16 H 4.343635 3.208485 5.211729 5.944423 5.172396 17 C 2.561820 4.606653 5.363028 4.709919 2.823875 18 H 2.781243 5.442753 5.893898 4.854699 2.670526 19 H 3.093736 5.172396 5.944423 5.211729 3.208485 11 12 13 14 15 11 S 0.000000 12 O 1.444577 0.000000 13 O 1.445149 2.488940 0.000000 14 C 1.785315 2.664142 2.639432 0.000000 15 H 2.443597 3.240090 2.830416 1.106511 0.000000 16 H 2.440232 2.793132 3.565445 1.107174 1.747240 17 C 1.785315 2.664142 2.639432 2.649024 3.624773 18 H 2.443597 3.240089 2.830416 3.624773 4.497737 19 H 2.440232 2.793132 3.565445 3.153542 4.225717 16 17 18 19 16 H 0.000000 17 C 3.153542 0.000000 18 H 4.225717 1.106511 0.000000 19 H 3.291398 1.107174 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881803 0.7063957 0.6296455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6978746557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.958260766812E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172313 0.000000614 0.000835199 2 6 0.000172313 -0.000000620 0.000835199 3 6 0.000344991 -0.000036514 -0.000141892 4 6 0.000546699 0.000011791 -0.001251222 5 6 0.000546699 -0.000011786 -0.001251220 6 6 0.000344991 0.000036514 -0.000141891 7 1 0.000028443 -0.000003103 -0.000013213 8 1 0.000048398 -0.000004054 -0.000183276 9 1 0.000048398 0.000004055 -0.000183275 10 1 0.000028443 0.000003103 -0.000013213 11 16 -0.000803279 0.000000000 0.000198935 12 8 0.000827731 0.000000005 -0.001983464 13 8 -0.002782158 0.000000004 0.000013158 14 6 0.000182463 0.000123983 0.001323941 15 1 0.000024810 -0.000042895 0.000170250 16 1 0.000030736 0.000084856 0.000145898 17 6 0.000182463 -0.000123991 0.001323940 18 1 0.000024810 0.000042894 0.000170250 19 1 0.000030736 -0.000084857 0.000145897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782158 RMS 0.000625593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583482 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21030 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708095 -0.711729 -0.320401 2 6 0 0.708098 0.711728 -0.320397 3 6 0 1.893293 1.412022 -0.124542 4 6 0 3.081353 0.697390 0.096339 5 6 0 3.081350 -0.697402 0.096335 6 6 0 1.893288 -1.412029 -0.124550 7 1 0 1.899977 2.500224 -0.120941 8 1 0 4.007670 1.241757 0.276868 9 1 0 4.007665 -1.241774 0.276861 10 1 0 1.899967 -2.500230 -0.120955 11 16 0 -1.703559 0.000003 0.143452 12 8 0 -2.953764 0.000007 -0.580531 13 8 0 -1.732470 -0.000001 1.588310 14 6 0 -0.649562 1.325483 -0.420948 15 1 0 -0.743311 2.245830 0.186363 16 1 0 -0.884779 1.654446 -1.451758 17 6 0 -0.649567 -1.325479 -0.420955 18 1 0 -0.743320 -2.245828 0.186351 19 1 0 -0.884785 -1.654435 -1.451766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 H 3.431764 2.158489 1.088228 2.166350 3.415796 8 H 3.880726 3.394824 2.158867 1.089490 2.156617 9 H 3.394824 3.880726 3.416771 2.156617 1.089490 10 H 2.158489 3.431764 3.912260 3.415796 2.166350 11 S 2.556912 2.556912 3.873366 4.835696 4.835696 12 O 3.739445 3.739445 5.069091 6.112867 6.112867 13 O 3.179008 3.179008 4.251333 5.087752 5.087752 14 C 2.450220 1.493334 2.561534 3.818614 4.275436 15 H 3.333248 2.171833 2.782729 4.127206 4.826878 16 H 3.068551 2.169320 3.088358 4.363802 4.863945 17 C 1.493334 2.450220 3.748054 4.275436 3.818614 18 H 2.171833 3.333248 4.519762 4.826878 4.127206 19 H 2.169320 3.068551 4.345389 4.863946 4.363802 6 7 8 9 10 6 C 0.000000 7 H 3.912260 0.000000 8 H 3.416771 2.486837 0.000000 9 H 2.158867 4.313136 2.483531 0.000000 10 H 1.088228 5.000454 4.313136 2.486837 0.000000 11 S 3.873366 4.393914 5.846186 5.846186 4.393914 12 O 5.069091 5.479152 7.123106 7.123106 5.479152 13 O 4.251333 4.729411 6.017561 6.017562 4.729411 14 C 3.748054 2.823148 4.709964 5.363535 4.607188 15 H 4.519762 2.673223 4.856766 5.894348 5.441181 16 H 4.345389 3.200199 5.205239 5.942409 5.175634 17 C 2.561534 4.607188 5.363535 4.709964 2.823148 18 H 2.782729 5.441181 5.894348 4.856766 2.673223 19 H 3.088358 5.175634 5.942409 5.205239 3.200199 11 12 13 14 15 11 S 0.000000 12 O 1.444702 0.000000 13 O 1.445147 2.489063 0.000000 14 C 1.785036 2.663025 2.639453 0.000000 15 H 2.442878 3.243139 2.826242 1.106640 0.000000 16 H 2.439729 2.788710 3.563395 1.107300 1.747337 17 C 1.785036 2.663025 2.639454 2.650962 3.623792 18 H 2.442878 3.243139 2.826242 3.623792 4.491657 19 H 2.439729 2.788710 3.563395 3.161935 4.232676 16 17 18 19 16 H 0.000000 17 C 3.161935 0.000000 18 H 4.232676 1.106640 0.000000 19 H 3.308882 1.107300 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904239 0.7048880 0.6281802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6130749834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.961429707125E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166367 0.000000173 0.000802462 2 6 0.000166367 -0.000000178 0.000802461 3 6 0.000326205 -0.000035714 -0.000140193 4 6 0.000510938 0.000011747 -0.001207167 5 6 0.000510938 -0.000011742 -0.001207168 6 6 0.000326205 0.000035713 -0.000140191 7 1 0.000026857 -0.000003039 -0.000013043 8 1 0.000044337 -0.000004016 -0.000176515 9 1 0.000044337 0.000004017 -0.000176516 10 1 0.000026857 0.000003039 -0.000013043 11 16 -0.000758707 0.000000001 0.000194223 12 8 0.000834584 0.000000005 -0.001905734 13 8 -0.002683551 0.000000003 -0.000012383 14 6 0.000175579 0.000119642 0.001287590 15 1 0.000024218 -0.000043305 0.000165295 16 1 0.000029336 0.000082327 0.000143519 17 6 0.000175579 -0.000119650 0.001287589 18 1 0.000024218 0.000043304 0.000165296 19 1 0.000029336 -0.000082329 0.000143519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683551 RMS 0.000603619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836387 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45460 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709344 -0.711642 -0.313649 2 6 0 0.709347 0.711641 -0.313645 3 6 0 1.895972 1.411889 -0.125754 4 6 0 3.085699 0.697404 0.086154 5 6 0 3.085697 -0.697416 0.086150 6 6 0 1.895967 -1.411895 -0.125762 7 1 0 1.902631 2.500099 -0.122274 8 1 0 4.013392 1.241793 0.259387 9 1 0 4.013387 -1.241810 0.259380 10 1 0 1.902622 -2.500106 -0.122288 11 16 0 -1.705823 0.000003 0.144017 12 8 0 -2.948665 0.000007 -0.592774 13 8 0 -1.749485 -0.000001 1.588506 14 6 0 -0.648008 1.326449 -0.410016 15 1 0 -0.740920 2.242677 0.203849 16 1 0 -0.882112 1.663267 -1.438673 17 6 0 -0.648013 -1.326444 -0.410023 18 1 0 -0.740928 -2.242675 0.203837 19 1 0 -0.882118 -1.663256 -1.438682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 H 3.431595 2.158502 1.088237 2.166288 3.415727 8 H 3.880852 3.395017 2.158873 1.089488 2.156655 9 H 3.395017 3.880852 3.416708 2.156655 1.089488 10 H 2.158502 3.431595 3.912002 3.415727 2.166288 11 S 2.559088 2.559088 3.878032 4.842355 4.842355 12 O 3.737029 3.737029 5.067744 6.112353 6.112353 13 O 3.189117 3.189117 4.268663 5.111012 5.111012 14 C 2.450613 1.493214 2.561238 3.818698 4.275834 15 H 3.331527 2.171438 2.784250 4.128527 4.827110 16 H 3.072232 2.168875 3.082969 4.359073 4.862244 17 C 1.493214 2.450613 3.748484 4.275834 3.818698 18 H 2.171438 3.331527 4.518596 4.827110 4.128527 19 H 2.168876 3.072232 4.347192 4.862244 4.359073 6 7 8 9 10 6 C 0.000000 7 H 3.912002 0.000000 8 H 3.416708 2.486827 0.000000 9 H 2.158873 4.313101 2.483603 0.000000 10 H 1.088237 5.000205 4.313101 2.486827 0.000000 11 S 3.878032 4.397993 5.853612 5.853612 4.397993 12 O 5.067744 5.477856 7.123092 7.123092 5.477856 13 O 4.268663 4.745021 6.043126 6.043126 4.745022 14 C 3.748484 2.822412 4.709980 5.364014 4.607713 15 H 4.518596 2.676002 4.858840 5.894757 5.439546 16 H 4.347192 3.191863 5.198750 5.940435 5.178927 17 C 2.561238 4.607713 5.364014 4.709980 2.822412 18 H 2.784250 5.439546 5.894757 4.858840 2.676002 19 H 3.082969 5.178927 5.940435 5.198750 3.191863 11 12 13 14 15 11 S 0.000000 12 O 1.444824 0.000000 13 O 1.445149 2.489180 0.000000 14 C 1.784764 2.661930 2.639472 0.000000 15 H 2.442172 3.246277 2.822071 1.106769 0.000000 16 H 2.439233 2.784353 3.561265 1.107424 1.747435 17 C 1.784764 2.661930 2.639472 2.652892 3.622719 18 H 2.442172 3.246277 2.822071 3.622719 4.485352 19 H 2.439233 2.784353 3.561265 3.170378 4.239594 16 17 18 19 16 H 0.000000 17 C 3.170378 0.000000 18 H 4.239594 1.106769 0.000000 19 H 3.326523 1.107424 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925820 0.7034199 0.6267541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5303638922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.964488669849E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160434 -0.000000282 0.000770576 2 6 0.000160434 0.000000277 0.000770577 3 6 0.000308001 -0.000034922 -0.000138239 4 6 0.000476717 0.000011688 -0.001163910 5 6 0.000476717 -0.000011683 -0.001163908 6 6 0.000308001 0.000034922 -0.000138238 7 1 0.000025323 -0.000002976 -0.000012844 8 1 0.000040467 -0.000003980 -0.000169902 9 1 0.000040466 0.000003981 -0.000169901 10 1 0.000025323 0.000002976 -0.000012844 11 16 -0.000715901 0.000000000 0.000189295 12 8 0.000839465 0.000000005 -0.001829327 13 8 -0.002586219 0.000000004 -0.000036610 14 6 0.000168776 0.000115276 0.001251245 15 1 0.000023613 -0.000043676 0.000160296 16 1 0.000027997 0.000079755 0.000141097 17 6 0.000168776 -0.000115284 0.001251244 18 1 0.000023614 0.000043675 0.000160296 19 1 0.000027997 -0.000079755 0.000141096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586219 RMS 0.000582054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106437 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69891 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710589 -0.711556 -0.306929 2 6 0 0.710591 0.711555 -0.306925 3 6 0 1.898591 1.411757 -0.126991 4 6 0 3.089907 0.697418 0.075978 5 6 0 3.089904 -0.697430 0.075974 6 6 0 1.898586 -1.411763 -0.126999 7 1 0 1.905223 2.499977 -0.123634 8 1 0 4.018911 1.241829 0.241947 9 1 0 4.018906 -1.241845 0.241940 10 1 0 1.905214 -2.499983 -0.123648 11 16 0 -1.708029 0.000003 0.144587 12 8 0 -2.943354 0.000007 -0.604965 13 8 0 -1.766481 -0.000001 1.588558 14 6 0 -0.646456 1.327409 -0.399007 15 1 0 -0.738508 2.239408 0.221479 16 1 0 -0.879493 1.672162 -1.425408 17 6 0 -0.646461 -1.327404 -0.399015 18 1 0 -0.738516 -2.239406 0.221467 19 1 0 -0.879499 -1.672151 -1.425417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403820 7 H 3.431427 2.158517 1.088245 2.166227 3.415659 8 H 3.880976 3.395207 2.158876 1.089485 2.156693 9 H 3.395207 3.880976 3.416643 2.156693 1.089485 10 H 2.158517 3.431427 3.911747 3.415659 2.166227 11 S 2.561228 2.561228 3.882591 4.848843 4.848843 12 O 3.734494 3.734494 5.066156 6.111490 6.111490 13 O 3.199227 3.199227 4.285898 5.134081 5.134081 14 C 2.451005 1.493095 2.560932 3.818758 4.276210 15 H 3.329757 2.171044 2.785808 4.129850 4.827311 16 H 3.075950 2.168441 3.077572 4.354356 4.860579 17 C 1.493095 2.451005 3.748906 4.276210 3.818758 18 H 2.171044 3.329757 4.517383 4.827311 4.129850 19 H 2.168442 3.075950 4.349044 4.860579 4.354356 6 7 8 9 10 6 C 0.000000 7 H 3.911747 0.000000 8 H 3.416643 2.486818 0.000000 9 H 2.158876 4.313066 2.483674 0.000000 10 H 1.088245 4.999960 4.313066 2.486818 0.000000 11 S 3.882591 4.401977 5.860840 5.860840 4.401977 12 O 5.066156 5.476334 7.122677 7.122677 5.476334 13 O 4.285898 4.760557 6.068464 6.068464 4.760557 14 C 3.748906 2.821669 4.709968 5.364466 4.608229 15 H 4.517383 2.678864 4.860928 5.895128 5.437850 16 H 4.349044 3.183478 5.192265 5.938502 5.182275 17 C 2.560932 4.608229 5.364466 4.709968 2.821669 18 H 2.785808 5.437850 5.895128 4.860928 2.678864 19 H 3.077572 5.182275 5.938502 5.192265 3.183478 11 12 13 14 15 11 S 0.000000 12 O 1.444942 0.000000 13 O 1.445154 2.489292 0.000000 14 C 1.784499 2.660856 2.639486 0.000000 15 H 2.441479 3.249504 2.817904 1.106896 0.000000 16 H 2.438744 2.780064 3.559054 1.107546 1.747535 17 C 1.784499 2.660856 2.639486 2.654813 3.621551 18 H 2.441479 3.249504 2.817904 3.621551 4.478814 19 H 2.438744 2.780064 3.559054 3.178866 4.246462 16 17 18 19 16 H 0.000000 17 C 3.178866 0.000000 18 H 4.246462 1.106896 0.000000 19 H 3.344314 1.107546 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946566 0.7019912 0.6253668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4497458705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.967439602273E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154525 -0.000000742 0.000739518 2 6 0.000154525 0.000000738 0.000739517 3 6 0.000290387 -0.000034141 -0.000136063 4 6 0.000443990 0.000011622 -0.001121436 5 6 0.000443990 -0.000011617 -0.001121438 6 6 0.000290387 0.000034141 -0.000136061 7 1 0.000023839 -0.000002914 -0.000012621 8 1 0.000036782 -0.000003945 -0.000163428 9 1 0.000036782 0.000003946 -0.000163429 10 1 0.000023839 0.000002914 -0.000012621 11 16 -0.000674816 0.000000001 0.000184195 12 8 0.000842449 0.000000004 -0.001754281 13 8 -0.002490230 0.000000003 -0.000059510 14 6 0.000162061 0.000110898 0.001214940 15 1 0.000022999 -0.000044007 0.000155258 16 1 0.000026715 0.000077142 0.000138632 17 6 0.000162061 -0.000110905 0.001214938 18 1 0.000023000 0.000044006 0.000155259 19 1 0.000026714 -0.000077143 0.000138632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490230 RMS 0.000560896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394687 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94322 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711827 -0.711470 -0.300240 2 6 0 0.711829 0.711469 -0.300237 3 6 0 1.901148 1.411627 -0.128252 4 6 0 3.093976 0.697433 0.065811 5 6 0 3.093973 -0.697445 0.065807 6 6 0 1.901143 -1.411633 -0.128260 7 1 0 1.907751 2.499856 -0.125019 8 1 0 4.024228 1.241864 0.224548 9 1 0 4.024224 -1.241880 0.224541 10 1 0 1.907742 -2.499862 -0.125033 11 16 0 -1.710175 0.000003 0.145160 12 8 0 -2.937834 0.000007 -0.617100 13 8 0 -1.783452 -0.000001 1.588463 14 6 0 -0.644908 1.328363 -0.387924 15 1 0 -0.736077 2.236021 0.239247 16 1 0 -0.876922 1.681129 -1.411962 17 6 0 -0.644913 -1.328359 -0.387932 18 1 0 -0.736086 -2.236020 0.239235 19 1 0 -0.876929 -1.681118 -1.411971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430776 1.394878 0.000000 6 C 1.390783 2.439592 2.823260 2.430776 1.403770 7 H 3.431261 2.158531 1.088254 2.166165 3.415592 8 H 3.881098 3.395395 2.158879 1.089483 2.156732 9 H 3.395395 3.881098 3.416579 2.156732 1.089483 10 H 2.158531 3.431261 3.911496 3.415592 2.166165 11 S 2.563331 2.563331 3.887041 4.855159 4.855159 12 O 3.731840 3.731840 5.064326 6.110279 6.110279 13 O 3.209331 3.209331 4.303032 5.156955 5.156955 14 C 2.451395 1.492978 2.560618 3.818796 4.276565 15 H 3.327939 2.170653 2.787407 4.131179 4.827483 16 H 3.079704 2.168019 3.072168 4.349655 4.858953 17 C 1.492978 2.451395 3.749318 4.276565 3.818796 18 H 2.170653 3.327939 4.516124 4.827483 4.131179 19 H 2.168019 3.079704 4.350944 4.858953 4.349655 6 7 8 9 10 6 C 0.000000 7 H 3.911496 0.000000 8 H 3.416579 2.486809 0.000000 9 H 2.158879 4.313031 2.483743 0.000000 10 H 1.088254 4.999718 4.313031 2.486809 0.000000 11 S 3.887041 4.405866 5.867870 5.867870 4.405866 12 O 5.064326 5.474586 7.121861 7.121861 5.474586 13 O 4.303032 4.776012 6.093574 6.093574 4.776012 14 C 3.749318 2.820919 4.709930 5.364891 4.608736 15 H 4.516124 2.681814 4.863032 5.895463 5.436090 16 H 4.350944 3.175050 5.185788 5.936611 5.185675 17 C 2.560618 4.608736 5.364891 4.709930 2.820919 18 H 2.787407 5.436090 5.895463 4.863032 2.681814 19 H 3.072168 5.185676 5.936612 5.185788 3.175050 11 12 13 14 15 11 S 0.000000 12 O 1.445057 0.000000 13 O 1.445161 2.489399 0.000000 14 C 1.784240 2.659805 2.639496 0.000000 15 H 2.440799 3.252818 2.813747 1.107023 0.000000 16 H 2.438263 2.775849 3.556760 1.107667 1.747637 17 C 1.784240 2.659805 2.639496 2.656722 3.620286 18 H 2.440799 3.252818 2.813747 3.620286 4.472041 19 H 2.438263 2.775849 3.556760 3.187394 4.253274 16 17 18 19 16 H 0.000000 17 C 3.187394 0.000000 18 H 4.253274 1.107023 0.000000 19 H 3.362247 1.107667 1.747637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966493 0.7006019 0.6240182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3712247161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.970284448463E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148653 -0.000001207 0.000709261 2 6 0.000148653 0.000001203 0.000709263 3 6 0.000273358 -0.000033371 -0.000133690 4 6 0.000412721 0.000011545 -0.001079749 5 6 0.000412720 -0.000011541 -0.001079744 6 6 0.000273358 0.000033371 -0.000133689 7 1 0.000022408 -0.000002852 -0.000012379 8 1 0.000033278 -0.000003912 -0.000157096 9 1 0.000033278 0.000003912 -0.000157094 10 1 0.000022408 0.000002852 -0.000012378 11 16 -0.000635412 0.000000000 0.000178961 12 8 0.000843609 0.000000004 -0.001680631 13 8 -0.002395642 0.000000004 -0.000081078 14 6 0.000155440 0.000106514 0.001178702 15 1 0.000022377 -0.000044298 0.000150190 16 1 0.000025487 0.000074495 0.000136128 17 6 0.000155440 -0.000106522 0.001178702 18 1 0.000022377 0.000044296 0.000150189 19 1 0.000025487 -0.000074495 0.000136128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395642 RMS 0.000540145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702480 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18753 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713058 -0.711385 -0.293584 2 6 0 0.713060 0.711384 -0.293580 3 6 0 1.903643 1.411499 -0.129537 4 6 0 3.097906 0.697449 0.055653 5 6 0 3.097904 -0.697461 0.055649 6 6 0 1.903638 -1.411505 -0.129545 7 1 0 1.910215 2.499737 -0.126428 8 1 0 4.029346 1.241897 0.207191 9 1 0 4.029341 -1.241914 0.207184 10 1 0 1.910205 -2.499743 -0.126442 11 16 0 -1.712262 0.000003 0.145737 12 8 0 -2.932105 0.000007 -0.629178 13 8 0 -1.800397 -0.000001 1.588220 14 6 0 -0.643364 1.329311 -0.376768 15 1 0 -0.733628 2.232515 0.257150 16 1 0 -0.874399 1.690163 -1.398335 17 6 0 -0.643369 -1.329306 -0.376775 18 1 0 -0.733637 -2.232513 0.257138 19 1 0 -0.874405 -1.690152 -1.398344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390884 2.439475 2.823004 2.430692 1.403719 7 H 3.431098 2.158547 1.088262 2.166104 3.415527 8 H 3.881218 3.395580 2.158880 1.089480 2.156770 9 H 3.395580 3.881218 3.416514 2.156770 1.089480 10 H 2.158547 3.431098 3.911249 3.415527 2.166104 11 S 2.565395 2.565395 3.891383 4.861303 4.861303 12 O 3.729064 3.729064 5.062253 6.108720 6.108720 13 O 3.219426 3.219426 4.320061 5.179630 5.179630 14 C 2.451783 1.492863 2.560297 3.818814 4.276899 15 H 3.326072 2.170265 2.789049 4.132516 4.827628 16 H 3.083493 2.167607 3.066760 4.344971 4.857366 17 C 1.492863 2.451783 3.749721 4.276899 3.818814 18 H 2.170265 3.326072 4.514818 4.827628 4.132516 19 H 2.167607 3.083493 4.352891 4.857366 4.344971 6 7 8 9 10 6 C 0.000000 7 H 3.911249 0.000000 8 H 3.416514 2.486800 0.000000 9 H 2.158880 4.312996 2.483811 0.000000 10 H 1.088262 4.999480 4.312996 2.486800 0.000000 11 S 3.891383 4.409658 5.874703 5.874703 4.409658 12 O 5.062253 5.472611 7.120646 7.120646 5.472611 13 O 4.320061 4.791382 6.118451 6.118452 4.791382 14 C 3.749721 2.820165 4.709869 5.365293 4.609234 15 H 4.514818 2.684855 4.865156 5.895763 5.434268 16 H 4.352891 3.166580 5.179321 5.934764 5.189128 17 C 2.560297 4.609234 5.365293 4.709869 2.820165 18 H 2.789049 5.434267 5.895763 4.865156 2.684855 19 H 3.066760 5.189128 5.934764 5.179321 3.166580 11 12 13 14 15 11 S 0.000000 12 O 1.445168 0.000000 13 O 1.445172 2.489501 0.000000 14 C 1.783988 2.658777 2.639502 0.000000 15 H 2.440132 3.256220 2.809603 1.107148 0.000000 16 H 2.437789 2.771712 3.554383 1.107786 1.747739 17 C 1.783988 2.658777 2.639502 2.658617 3.618919 18 H 2.440132 3.256220 2.809603 3.618919 4.465028 19 H 2.437789 2.771712 3.554383 3.195959 4.260023 16 17 18 19 16 H 0.000000 17 C 3.195959 0.000000 18 H 4.260023 1.107148 0.000000 19 H 3.380315 1.107786 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985620 0.6992519 0.6227081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948041810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.973025147439E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142841 -0.000001696 0.000679793 2 6 0.000142842 0.000001693 0.000679789 3 6 0.000256888 -0.000032608 -0.000131147 4 6 0.000382885 0.000011433 -0.001038830 5 6 0.000382886 -0.000011429 -0.001038834 6 6 0.000256888 0.000032607 -0.000131145 7 1 0.000021025 -0.000002792 -0.000012117 8 1 0.000029954 -0.000003877 -0.000150896 9 1 0.000029955 0.000003878 -0.000150897 10 1 0.000021025 0.000002792 -0.000012117 11 16 -0.000597684 0.000000001 0.000173614 12 8 0.000843026 0.000000003 -0.001608397 13 8 -0.002302504 0.000000003 -0.000101305 14 6 0.000148924 0.000102140 0.001142566 15 1 0.000021749 -0.000044545 0.000145093 16 1 0.000024315 0.000071815 0.000133587 17 6 0.000148923 -0.000102146 0.001142565 18 1 0.000021749 0.000044544 0.000145094 19 1 0.000024315 -0.000071817 0.000133586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302504 RMS 0.000519802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030958 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43183 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714281 -0.711301 -0.286958 2 6 0 0.714284 0.711300 -0.286954 3 6 0 1.906074 1.411373 -0.130845 4 6 0 3.101699 0.697465 0.045506 5 6 0 3.101696 -0.697476 0.045502 6 6 0 1.906069 -1.411379 -0.130853 7 1 0 1.912613 2.499619 -0.127859 8 1 0 4.034264 1.241930 0.189876 9 1 0 4.034259 -1.241946 0.189869 10 1 0 1.912604 -2.499626 -0.127873 11 16 0 -1.714290 0.000003 0.146317 12 8 0 -2.926167 0.000007 -0.641195 13 8 0 -1.817311 -0.000001 1.587827 14 6 0 -0.641823 1.330250 -0.365540 15 1 0 -0.731163 2.228885 0.275183 16 1 0 -0.871922 1.699260 -1.384528 17 6 0 -0.641828 -1.330246 -0.365547 18 1 0 -0.731171 -2.228884 0.275171 19 1 0 -0.871929 -1.699250 -1.384537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 H 3.430936 2.158562 1.088271 2.166043 3.415464 8 H 3.881336 3.395762 2.158880 1.089478 2.156809 9 H 3.395762 3.881336 3.416450 2.156809 1.089478 10 H 2.158562 3.430936 3.911005 3.415464 2.166043 11 S 2.567419 2.567419 3.895616 4.867275 4.867275 12 O 3.726165 3.726165 5.059937 6.106814 6.106814 13 O 3.229508 3.229508 4.336981 5.202103 5.202103 14 C 2.452167 1.492750 2.559970 3.818813 4.277215 15 H 3.324155 2.169880 2.790735 4.133864 4.827748 16 H 3.087314 2.167206 3.061350 4.340306 4.855819 17 C 1.492750 2.452167 3.750115 4.277215 3.818813 18 H 2.169880 3.324155 4.513466 4.827748 4.133863 19 H 2.167206 3.087314 4.354884 4.855819 4.340306 6 7 8 9 10 6 C 0.000000 7 H 3.911005 0.000000 8 H 3.416450 2.486793 0.000000 9 H 2.158880 4.312963 2.483876 0.000000 10 H 1.088271 4.999245 4.312963 2.486793 0.000000 11 S 3.895616 4.413353 5.881339 5.881339 4.413353 12 O 5.059937 5.470409 7.119034 7.119034 5.470409 13 O 4.336981 4.806663 6.143093 6.143093 4.806664 14 C 3.750115 2.819408 4.709785 5.365670 4.609722 15 H 4.513466 2.687990 4.867304 5.896032 5.432382 16 H 4.354884 3.158073 5.172867 5.932962 5.192630 17 C 2.559970 4.609721 5.365670 4.709785 2.819408 18 H 2.790735 5.432382 5.896032 4.867304 2.687990 19 H 3.061350 5.192630 5.932962 5.172867 3.158073 11 12 13 14 15 11 S 0.000000 12 O 1.445276 0.000000 13 O 1.445186 2.489599 0.000000 14 C 1.783743 2.657773 2.639504 0.000000 15 H 2.439480 3.259707 2.805474 1.107272 0.000000 16 H 2.437323 2.767657 3.551921 1.107903 1.747843 17 C 1.783743 2.657773 2.639504 2.660496 3.617448 18 H 2.439480 3.259707 2.805474 3.617448 4.457769 19 H 2.437323 2.767657 3.551921 3.204555 4.266700 16 17 18 19 16 H 0.000000 17 C 3.204555 0.000000 18 H 4.266700 1.107272 0.000000 19 H 3.398510 1.107903 1.747843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003965 0.6979409 0.6214362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2204865817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.975663630362E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137076 -0.000002167 0.000651090 2 6 0.000137075 0.000002163 0.000651093 3 6 0.000241033 -0.000031862 -0.000128442 4 6 0.000354417 0.000011341 -0.000998698 5 6 0.000354416 -0.000011337 -0.000998690 6 6 0.000241033 0.000031861 -0.000128441 7 1 0.000019696 -0.000002733 -0.000011843 8 1 0.000026794 -0.000003844 -0.000144836 9 1 0.000026794 0.000003845 -0.000144834 10 1 0.000019696 0.000002733 -0.000011842 11 16 -0.000561523 0.000000000 0.000168196 12 8 0.000840729 0.000000003 -0.001537617 13 8 -0.002210864 0.000000004 -0.000120207 14 6 0.000142507 0.000097777 0.001106548 15 1 0.000021115 -0.000044749 0.000139979 16 1 0.000023192 0.000069110 0.000131009 17 6 0.000142507 -0.000097784 0.001106547 18 1 0.000021115 0.000044747 0.000139978 19 1 0.000023192 -0.000069109 0.000131008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210864 RMS 0.000499862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007382455 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67614 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715496 -0.711218 -0.280363 2 6 0 0.715498 0.711216 -0.280359 3 6 0 1.908441 1.411249 -0.132175 4 6 0 3.105354 0.697481 0.035369 5 6 0 3.105351 -0.697493 0.035365 6 6 0 1.908436 -1.411255 -0.132182 7 1 0 1.914945 2.499504 -0.129312 8 1 0 4.038984 1.241962 0.172602 9 1 0 4.038979 -1.241978 0.172595 10 1 0 1.914936 -2.499510 -0.129326 11 16 0 -1.716259 0.000003 0.146899 12 8 0 -2.920021 0.000007 -0.653150 13 8 0 -1.834192 -0.000001 1.587283 14 6 0 -0.640288 1.331180 -0.354241 15 1 0 -0.728680 2.225131 0.293341 16 1 0 -0.869492 1.708417 -1.370539 17 6 0 -0.640293 -1.331176 -0.354248 18 1 0 -0.728689 -2.225130 0.293329 19 1 0 -0.869498 -1.708407 -1.370549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410660 1.403615 0.000000 5 C 2.410660 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822504 2.430525 1.403615 7 H 3.430777 2.158578 1.088279 2.165983 3.415402 8 H 3.881451 3.395942 2.158879 1.089476 2.156847 9 H 3.395942 3.881451 3.416385 2.156847 1.089476 10 H 2.158578 3.430777 3.910765 3.415402 2.165983 11 S 2.569401 2.569401 3.899737 4.873076 4.873076 12 O 3.723143 3.723143 5.057378 6.104562 6.104562 13 O 3.239573 3.239573 4.353787 5.224369 5.224369 14 C 2.452548 1.492638 2.559637 3.818796 4.277513 15 H 3.322187 2.169498 2.792468 4.135225 4.827844 16 H 3.091165 2.166817 3.055940 4.335662 4.854312 17 C 1.492638 2.452548 3.750500 4.277513 3.818796 18 H 2.169498 3.322187 4.512068 4.827844 4.135225 19 H 2.166817 3.091165 4.356922 4.854312 4.335662 6 7 8 9 10 6 C 0.000000 7 H 3.910765 0.000000 8 H 3.416385 2.486786 0.000000 9 H 2.158879 4.312929 2.483940 0.000000 10 H 1.088279 4.999014 4.312929 2.486786 0.000000 11 S 3.899737 4.416950 5.887779 5.887780 4.416950 12 O 5.057378 5.467979 7.117027 7.117027 5.467979 13 O 4.353787 4.821851 6.167494 6.167494 4.821851 14 C 3.750500 2.818650 4.709682 5.366026 4.610200 15 H 4.512068 2.691221 4.869479 5.896270 5.430432 16 H 4.356922 3.149532 5.166430 5.931204 5.196182 17 C 2.559637 4.610200 5.366026 4.709682 2.818650 18 H 2.792468 5.430432 5.896270 4.869479 2.691221 19 H 3.055940 5.196182 5.931204 5.166430 3.149532 11 12 13 14 15 11 S 0.000000 12 O 1.445380 0.000000 13 O 1.445203 2.489692 0.000000 14 C 1.783505 2.656794 2.639501 0.000000 15 H 2.438843 3.263280 2.801366 1.107395 0.000000 16 H 2.436866 2.763691 3.549373 1.108019 1.747947 17 C 1.783505 2.656794 2.639501 2.662356 3.615868 18 H 2.438843 3.263280 2.801366 3.615868 4.450261 19 H 2.436866 2.763691 3.549373 3.213177 4.273298 16 17 18 19 16 H 0.000000 17 C 3.213177 0.000000 18 H 4.273298 1.107395 0.000000 19 H 3.416824 1.108019 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021544 0.6966689 0.6202023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1482748577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.978201818013E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131377 -0.000002636 0.000623150 2 6 0.000131378 0.000002632 0.000623147 3 6 0.000225759 -0.000031130 -0.000125596 4 6 0.000327295 0.000011244 -0.000959326 5 6 0.000327295 -0.000011240 -0.000959332 6 6 0.000225759 0.000031130 -0.000125593 7 1 0.000018417 -0.000002674 -0.000011554 8 1 0.000023797 -0.000003813 -0.000138906 9 1 0.000023798 0.000003813 -0.000138908 10 1 0.000018418 0.000002674 -0.000011555 11 16 -0.000526928 0.000000001 0.000162723 12 8 0.000836797 0.000000002 -0.001468306 13 8 -0.002120757 0.000000003 -0.000137784 14 6 0.000136203 0.000093441 0.001070678 15 1 0.000020476 -0.000044907 0.000134846 16 1 0.000022119 0.000066377 0.000128395 17 6 0.000136202 -0.000093447 0.001070676 18 1 0.000020477 0.000044907 0.000134849 19 1 0.000022118 -0.000066380 0.000128395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120757 RMS 0.000480324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007758255 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92045 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716701 -0.711135 -0.273798 2 6 0 0.716703 0.711134 -0.273794 3 6 0 1.910743 1.411127 -0.133526 4 6 0 3.108871 0.697498 0.025243 5 6 0 3.108869 -0.697509 0.025239 6 6 0 1.910738 -1.411133 -0.133534 7 1 0 1.917210 2.499391 -0.130787 8 1 0 4.043507 1.241993 0.155370 9 1 0 4.043503 -1.242009 0.155363 10 1 0 1.917201 -2.499397 -0.130800 11 16 0 -1.718169 0.000003 0.147484 12 8 0 -2.913668 0.000007 -0.665040 13 8 0 -1.851035 -0.000001 1.586586 14 6 0 -0.638756 1.332100 -0.342873 15 1 0 -0.726183 2.221251 0.311620 16 1 0 -0.867107 1.717630 -1.356371 17 6 0 -0.638761 -1.332095 -0.342880 18 1 0 -0.726191 -2.221249 0.311608 19 1 0 -0.867113 -1.717619 -1.356380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 H 3.430620 2.158594 1.088287 2.165923 3.415343 8 H 3.881564 3.396118 2.158877 1.089474 2.156885 9 H 3.396118 3.881564 3.416321 2.156885 1.089474 10 H 2.158594 3.430620 3.910530 3.415343 2.165923 11 S 2.571339 2.571339 3.903747 4.878705 4.878705 12 O 3.719996 3.719996 5.054573 6.101964 6.101964 13 O 3.249616 3.249616 4.370474 5.246425 5.246425 14 C 2.452926 1.492528 2.559301 3.818762 4.277793 15 H 3.320168 2.169120 2.794250 4.136602 4.827918 16 H 3.095046 2.166440 3.050532 4.331042 4.852847 17 C 1.492528 2.452926 3.750876 4.277793 3.818762 18 H 2.169120 3.320168 4.510624 4.827918 4.136602 19 H 2.166440 3.095046 4.359003 4.852847 4.331042 6 7 8 9 10 6 C 0.000000 7 H 3.910530 0.000000 8 H 3.416321 2.486780 0.000000 9 H 2.158877 4.312896 2.484002 0.000000 10 H 1.088287 4.998788 4.312896 2.486780 0.000000 11 S 3.903747 4.420448 5.894024 5.894024 4.420448 12 O 5.054573 5.465321 7.114625 7.114625 5.465321 13 O 4.370474 4.836941 6.191652 6.191652 4.836941 14 C 3.750876 2.817892 4.709561 5.366361 4.610668 15 H 4.510624 2.694552 4.871684 5.896481 5.428419 16 H 4.359003 3.140959 5.160012 5.929493 5.199780 17 C 2.559301 4.610668 5.366361 4.709561 2.817892 18 H 2.794250 5.428419 5.896481 4.871684 2.694553 19 H 3.050532 5.199780 5.929493 5.160012 3.140959 11 12 13 14 15 11 S 0.000000 12 O 1.445480 0.000000 13 O 1.445223 2.489781 0.000000 14 C 1.783273 2.655840 2.639493 0.000000 15 H 2.438220 3.266937 2.797282 1.107517 0.000000 16 H 2.436417 2.759815 3.546740 1.108132 1.748052 17 C 1.783273 2.655840 2.639493 2.664195 3.614178 18 H 2.438220 3.266937 2.797282 3.614178 4.442500 19 H 2.436417 2.759815 3.546740 3.221821 4.279811 16 17 18 19 16 H 0.000000 17 C 3.221821 0.000000 18 H 4.279811 1.107517 0.000000 19 H 3.435249 1.108132 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038374 0.6954358 0.6190064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0781712316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.980641618321E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125759 -0.000003109 0.000595947 2 6 0.000125758 0.000003105 0.000595948 3 6 0.000211059 -0.000030412 -0.000122618 4 6 0.000301487 0.000011137 -0.000920738 5 6 0.000301486 -0.000011133 -0.000920732 6 6 0.000211060 0.000030412 -0.000122619 7 1 0.000017190 -0.000002617 -0.000011256 8 1 0.000020960 -0.000003781 -0.000133112 9 1 0.000020960 0.000003782 -0.000133110 10 1 0.000017190 0.000002617 -0.000011254 11 16 -0.000493862 -0.000000001 0.000157210 12 8 0.000831294 0.000000003 -0.001400475 13 8 -0.002032214 0.000000004 -0.000154049 14 6 0.000130008 0.000089136 0.001034973 15 1 0.000019835 -0.000045020 0.000129708 16 1 0.000021093 0.000063629 0.000125750 17 6 0.000130009 -0.000089143 0.001034974 18 1 0.000019835 0.000045018 0.000129706 19 1 0.000021094 -0.000063627 0.000125749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032214 RMS 0.000461186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008160325 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16476 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717895 -0.711054 -0.267263 2 6 0 0.717898 0.711053 -0.267259 3 6 0 1.912979 1.411007 -0.134898 4 6 0 3.112252 0.697515 0.015128 5 6 0 3.112249 -0.697526 0.015124 6 6 0 1.912974 -1.411014 -0.134906 7 1 0 1.919408 2.499280 -0.132281 8 1 0 4.047836 1.242023 0.138180 9 1 0 4.047831 -1.242039 0.138173 10 1 0 1.919398 -2.499286 -0.132294 11 16 0 -1.720020 0.000003 0.148070 12 8 0 -2.907109 0.000007 -0.676862 13 8 0 -1.867838 -0.000001 1.585736 14 6 0 -0.637231 1.333008 -0.331437 15 1 0 -0.723671 2.217241 0.330015 16 1 0 -0.864766 1.726894 -1.342022 17 6 0 -0.637236 -1.333004 -0.331444 18 1 0 -0.723680 -2.217240 0.330003 19 1 0 -0.864773 -1.726883 -1.342032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 H 3.430466 2.158611 1.088294 2.165863 3.415284 8 H 3.881674 3.396291 2.158874 1.089472 2.156923 9 H 3.396291 3.881674 3.416257 2.156923 1.089472 10 H 2.158611 3.430466 3.910300 3.415284 2.165863 11 S 2.573234 2.573234 3.907645 4.884163 4.884163 12 O 3.716723 3.716723 5.051524 6.099022 6.099022 13 O 3.259635 3.259635 4.387038 5.268267 5.268267 14 C 2.453298 1.492421 2.558961 3.818714 4.278057 15 H 3.318097 2.168746 2.796084 4.137998 4.827972 16 H 3.098954 2.166074 3.045128 4.326448 4.851424 17 C 1.492421 2.453298 3.751243 4.278057 3.818714 18 H 2.168746 3.318097 4.509133 4.827972 4.137998 19 H 2.166074 3.098954 4.361128 4.851424 4.326448 6 7 8 9 10 6 C 0.000000 7 H 3.910300 0.000000 8 H 3.416257 2.486775 0.000000 9 H 2.158874 4.312864 2.484062 0.000000 10 H 1.088294 4.998566 4.312864 2.486775 0.000000 11 S 3.907645 4.423847 5.900074 5.900074 4.423847 12 O 5.051524 5.462435 7.111831 7.111831 5.462435 13 O 4.387039 4.851929 6.215564 6.215564 4.851929 14 C 3.751243 2.817136 4.709423 5.366675 4.611126 15 H 4.509133 2.697986 4.873923 5.896665 5.426341 16 H 4.361128 3.132360 5.153616 5.927828 5.203423 17 C 2.558961 4.611126 5.366675 4.709423 2.817136 18 H 2.796084 5.426341 5.896665 4.873923 2.697986 19 H 3.045128 5.203423 5.927828 5.153616 3.132360 11 12 13 14 15 11 S 0.000000 12 O 1.445576 0.000000 13 O 1.445245 2.489866 0.000000 14 C 1.783049 2.654911 2.639481 0.000000 15 H 2.437614 3.270677 2.793227 1.107637 0.000000 16 H 2.435977 2.756036 3.544021 1.108242 1.748158 17 C 1.783049 2.654911 2.639481 2.666011 3.612373 18 H 2.437614 3.270677 2.793227 3.612373 4.434481 19 H 2.435977 2.756036 3.544021 3.230481 4.286230 16 17 18 19 16 H 0.000000 17 C 3.230481 0.000000 18 H 4.286230 1.107637 0.000000 19 H 3.453777 1.108242 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054474 0.6942414 0.6178481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0101776479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.982984923359E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120223 -0.000003575 0.000569477 2 6 0.000120223 0.000003573 0.000569477 3 6 0.000196936 -0.000029709 -0.000119526 4 6 0.000276952 0.000011028 -0.000882907 5 6 0.000276953 -0.000011024 -0.000882912 6 6 0.000196935 0.000029709 -0.000119523 7 1 0.000016012 -0.000002561 -0.000010945 8 1 0.000018276 -0.000003750 -0.000127446 9 1 0.000018276 0.000003750 -0.000127447 10 1 0.000016012 0.000002561 -0.000010946 11 16 -0.000462287 0.000000001 0.000151674 12 8 0.000824275 0.000000002 -0.001334136 13 8 -0.001945260 0.000000003 -0.000169014 14 6 0.000123932 0.000084874 0.000999457 15 1 0.000019191 -0.000045083 0.000124559 16 1 0.000020115 0.000060860 0.000123070 17 6 0.000123931 -0.000084879 0.000999455 18 1 0.000019191 0.000045083 0.000124562 19 1 0.000020114 -0.000060863 0.000123070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945260 RMS 0.000442443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587979 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40906 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719079 -0.710974 -0.260757 2 6 0 0.719081 0.710973 -0.260753 3 6 0 1.915149 1.410890 -0.136290 4 6 0 3.115495 0.697532 0.005025 5 6 0 3.115493 -0.697544 0.005021 6 6 0 1.915144 -1.410897 -0.136298 7 1 0 1.921537 2.499171 -0.133794 8 1 0 4.051969 1.242052 0.121032 9 1 0 4.051965 -1.242068 0.121025 10 1 0 1.921528 -2.499177 -0.133808 11 16 0 -1.721812 0.000003 0.148657 12 8 0 -2.900343 0.000007 -0.688614 13 8 0 -1.884598 -0.000001 1.584731 14 6 0 -0.635710 1.333903 -0.319935 15 1 0 -0.721146 2.213101 0.348521 16 1 0 -0.862471 1.736204 -1.327494 17 6 0 -0.635715 -1.333899 -0.319942 18 1 0 -0.721155 -2.213100 0.348509 19 1 0 -0.862477 -1.736194 -1.327503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 H 3.430314 2.158627 1.088302 2.165804 3.415228 8 H 3.881782 3.396461 2.158871 1.089469 2.156960 9 H 3.396461 3.881782 3.416194 2.156960 1.089469 10 H 2.158627 3.430314 3.910074 3.415228 2.165804 11 S 2.575084 2.575084 3.911430 4.889450 4.889450 12 O 3.713323 3.713323 5.048229 6.095735 6.095735 13 O 3.269624 3.269624 4.403476 5.289892 5.289892 14 C 2.453666 1.492315 2.558620 3.818653 4.278305 15 H 3.315974 2.168377 2.797970 4.139415 4.828006 16 H 3.102887 2.165720 3.039731 4.321881 4.850043 17 C 1.492315 2.453666 3.751600 4.278305 3.818653 18 H 2.168377 3.315974 4.507598 4.828006 4.139415 19 H 2.165720 3.102887 4.363294 4.850043 4.321881 6 7 8 9 10 6 C 0.000000 7 H 3.910074 0.000000 8 H 3.416194 2.486770 0.000000 9 H 2.158871 4.312832 2.484120 0.000000 10 H 1.088302 4.998348 4.312832 2.486770 0.000000 11 S 3.911430 4.427145 5.905929 5.905929 4.427145 12 O 5.048229 5.459320 7.108646 7.108646 5.459320 13 O 4.403476 4.866811 6.239226 6.239226 4.866811 14 C 3.751600 2.816383 4.709271 5.366970 4.611574 15 H 4.507598 2.701526 4.876199 5.896824 5.424199 16 H 4.363294 3.123738 5.147245 5.926212 5.207110 17 C 2.558620 4.611574 5.366970 4.709271 2.816383 18 H 2.797970 5.424199 5.896824 4.876199 2.701526 19 H 3.039731 5.207110 5.926212 5.147245 3.123738 11 12 13 14 15 11 S 0.000000 12 O 1.445669 0.000000 13 O 1.445270 2.489947 0.000000 14 C 1.782831 2.654009 2.639464 0.000000 15 H 2.437023 3.274497 2.789203 1.107755 0.000000 16 H 2.435546 2.752357 3.541215 1.108351 1.748264 17 C 1.782831 2.654009 2.639464 2.667802 3.610450 18 H 2.437023 3.274497 2.789203 3.610450 4.426202 19 H 2.435546 2.752357 3.541215 3.239153 4.292547 16 17 18 19 16 H 0.000000 17 C 3.239153 0.000000 18 H 4.292547 1.107755 0.000000 19 H 3.472399 1.108351 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069859 0.6930856 0.6167275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9442982525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.985233606832E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114780 -0.000004030 0.000543731 2 6 0.000114779 0.000004026 0.000543731 3 6 0.000183375 -0.000029022 -0.000116327 4 6 0.000253661 0.000010910 -0.000845855 5 6 0.000253661 -0.000010906 -0.000845850 6 6 0.000183376 0.000029022 -0.000116328 7 1 0.000014886 -0.000002504 -0.000010627 8 1 0.000015742 -0.000003719 -0.000121910 9 1 0.000015742 0.000003720 -0.000121908 10 1 0.000014886 0.000002504 -0.000010625 11 16 -0.000432172 -0.000000001 0.000146112 12 8 0.000815780 0.000000003 -0.001269314 13 8 -0.001859933 0.000000004 -0.000182633 14 6 0.000117995 0.000080705 0.000964142 15 1 0.000018543 -0.000045098 0.000119428 16 1 0.000019180 0.000058073 0.000120333 17 6 0.000117995 -0.000080711 0.000964143 18 1 0.000018543 0.000045096 0.000119426 19 1 0.000019181 -0.000058071 0.000120332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859933 RMS 0.000424092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009040540 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65337 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720250 -0.710895 -0.254280 2 6 0 0.720253 0.710894 -0.254276 3 6 0 1.917251 1.410776 -0.137702 4 6 0 3.118602 0.697549 -0.005066 5 6 0 3.118599 -0.697561 -0.005070 6 6 0 1.917246 -1.410782 -0.137710 7 1 0 1.923598 2.499064 -0.135326 8 1 0 4.055910 1.242080 0.103927 9 1 0 4.055905 -1.242096 0.103920 10 1 0 1.923589 -2.499071 -0.135339 11 16 0 -1.723545 0.000003 0.149245 12 8 0 -2.893372 0.000007 -0.700294 13 8 0 -1.901311 -0.000001 1.583570 14 6 0 -0.634196 1.334785 -0.308368 15 1 0 -0.718609 2.208829 0.367132 16 1 0 -0.860218 1.745557 -1.312786 17 6 0 -0.634201 -1.334781 -0.308375 18 1 0 -0.718617 -2.208828 0.367120 19 1 0 -0.860225 -1.745547 -1.312795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 H 3.430166 2.158644 1.088309 2.165747 3.415173 8 H 3.881888 3.396627 2.158866 1.089467 2.156997 9 H 3.396627 3.881888 3.416131 2.156997 1.089467 10 H 2.158644 3.430166 3.909853 3.415173 2.165747 11 S 2.576886 2.576886 3.915101 4.894565 4.894565 12 O 3.709795 3.709795 5.044688 6.092105 6.092105 13 O 3.279580 3.279580 4.419783 5.311296 5.311296 14 C 2.454028 1.492212 2.558278 3.818580 4.278538 15 H 3.313798 2.168013 2.799912 4.140856 4.828023 16 H 3.106843 2.165378 3.034343 4.317344 4.848705 17 C 1.492212 2.454028 3.751949 4.278538 3.818580 18 H 2.168013 3.313798 4.506017 4.828023 4.140856 19 H 2.165378 3.106843 4.365500 4.848705 4.317344 6 7 8 9 10 6 C 0.000000 7 H 3.909853 0.000000 8 H 3.416131 2.486766 0.000000 9 H 2.158866 4.312801 2.484176 0.000000 10 H 1.088309 4.998135 4.312801 2.486766 0.000000 11 S 3.915101 4.430344 5.911591 5.911591 4.430344 12 O 5.044688 5.455977 7.105071 7.105071 5.455977 13 O 4.419783 4.881583 6.262634 6.262634 4.881584 14 C 3.751949 2.815636 4.709106 5.367247 4.612012 15 H 4.506017 2.705173 4.878515 5.896961 5.421993 16 H 4.365500 3.115096 5.140903 5.924643 5.210838 17 C 2.558278 4.612012 5.367247 4.709106 2.815636 18 H 2.799912 5.421993 5.896961 4.878515 2.705173 19 H 3.034343 5.210838 5.924643 5.140903 3.115096 11 12 13 14 15 11 S 0.000000 12 O 1.445757 0.000000 13 O 1.445298 2.490024 0.000000 14 C 1.782620 2.653133 2.639443 0.000000 15 H 2.436449 3.278397 2.785217 1.107872 0.000000 16 H 2.435124 2.748783 3.538322 1.108457 1.748371 17 C 1.782620 2.653133 2.639443 2.669565 3.608408 18 H 2.436449 3.278397 2.785217 3.608408 4.417658 19 H 2.435124 2.748783 3.538322 3.247831 4.298756 16 17 18 19 16 H 0.000000 17 C 3.247831 0.000000 18 H 4.298756 1.107872 0.000000 19 H 3.491104 1.108457 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084547 0.6919683 0.6156442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805294197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.987389519917E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109442 -0.000004501 0.000518683 2 6 0.000109443 0.000004498 0.000518682 3 6 0.000170379 -0.000028353 -0.000113029 4 6 0.000231578 0.000010788 -0.000809549 5 6 0.000231579 -0.000010785 -0.000809552 6 6 0.000170379 0.000028354 -0.000113027 7 1 0.000013807 -0.000002451 -0.000010301 8 1 0.000013351 -0.000003689 -0.000116500 9 1 0.000013351 0.000003690 -0.000116501 10 1 0.000013807 0.000002451 -0.000010302 11 16 -0.000403467 0.000000001 0.000140576 12 8 0.000805905 0.000000002 -0.001205981 13 8 -0.001776218 0.000000003 -0.000195049 14 6 0.000112146 0.000076545 0.000929051 15 1 0.000017896 -0.000045060 0.000114285 16 1 0.000018290 0.000055284 0.000117589 17 6 0.000112146 -0.000076550 0.000929050 18 1 0.000017897 0.000045060 0.000114287 19 1 0.000018289 -0.000055287 0.000117589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776218 RMS 0.000406125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009534091 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89768 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721409 -0.710818 -0.247831 2 6 0 0.721412 0.710817 -0.247827 3 6 0 1.919286 1.410664 -0.139132 4 6 0 3.121572 0.697567 -0.015145 5 6 0 3.121570 -0.697578 -0.015149 6 6 0 1.919280 -1.410671 -0.139140 7 1 0 1.925590 2.498960 -0.136874 8 1 0 4.059658 1.242107 0.086863 9 1 0 4.059654 -1.242123 0.086856 10 1 0 1.925581 -2.498967 -0.136888 11 16 0 -1.725219 0.000003 0.149834 12 8 0 -2.886198 0.000007 -0.711899 13 8 0 -1.917974 -0.000001 1.582251 14 6 0 -0.632688 1.335651 -0.296738 15 1 0 -0.716060 2.204423 0.385844 16 1 0 -0.858009 1.754948 -1.297900 17 6 0 -0.632693 -1.335647 -0.296745 18 1 0 -0.716069 -2.204423 0.385832 19 1 0 -0.858015 -1.754938 -1.297910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 H 3.430020 2.158661 1.088317 2.165690 3.415120 8 H 3.881990 3.396790 2.158861 1.089466 2.157034 9 H 3.396790 3.881990 3.416069 2.157034 1.089466 10 H 2.158661 3.430020 3.909637 3.415120 2.165690 11 S 2.578641 2.578641 3.918658 4.899510 4.899510 12 O 3.706138 3.706138 5.040901 6.088133 6.088133 13 O 3.289499 3.289499 4.435955 5.332476 5.332476 14 C 2.454385 1.492111 2.557936 3.818497 4.278758 15 H 3.311570 2.167655 2.801910 4.142322 4.828024 16 H 3.110821 2.165048 3.028966 4.312839 4.847410 17 C 1.492111 2.454385 3.752288 4.278758 3.818497 18 H 2.167655 3.311570 4.504391 4.828024 4.142322 19 H 2.165048 3.110821 4.367746 4.847410 4.312839 6 7 8 9 10 6 C 0.000000 7 H 3.909637 0.000000 8 H 3.416069 2.486762 0.000000 9 H 2.158861 4.312770 2.484230 0.000000 10 H 1.088317 4.997927 4.312770 2.486762 0.000000 11 S 3.918658 4.433441 5.917059 5.917059 4.433441 12 O 5.040901 5.452405 7.101109 7.101109 5.452405 13 O 4.435955 4.896242 6.285786 6.285786 4.896242 14 C 3.752288 2.814895 4.708929 5.367507 4.612438 15 H 4.504391 2.708930 4.880874 5.897077 5.419723 16 H 4.367745 3.106438 5.134591 5.923123 5.214605 17 C 2.557936 4.612438 5.367507 4.708929 2.814895 18 H 2.801910 5.419723 5.897077 4.880874 2.708931 19 H 3.028966 5.214605 5.923123 5.134591 3.106438 11 12 13 14 15 11 S 0.000000 12 O 1.445842 0.000000 13 O 1.445328 2.490097 0.000000 14 C 1.782416 2.652284 2.639418 0.000000 15 H 2.435892 3.282375 2.781272 1.107987 0.000000 16 H 2.434712 2.745317 3.535342 1.108560 1.748477 17 C 1.782416 2.652284 2.639418 2.671298 3.606241 18 H 2.435892 3.282375 2.781272 3.606241 4.408846 19 H 2.434712 2.745317 3.535342 3.256510 4.304848 16 17 18 19 16 H 0.000000 17 C 3.256510 0.000000 18 H 4.304848 1.107987 0.000000 19 H 3.509885 1.108560 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098554 0.6908893 0.6145982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8188747671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.989454481825E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104209 -0.000004959 0.000494322 2 6 0.000104209 0.000004955 0.000494322 3 6 0.000157935 -0.000027702 -0.000109639 4 6 0.000210667 0.000010664 -0.000774004 5 6 0.000210666 -0.000010661 -0.000774000 6 6 0.000157935 0.000027702 -0.000109639 7 1 0.000012776 -0.000002399 -0.000009970 8 1 0.000011099 -0.000003660 -0.000111219 9 1 0.000011099 0.000003661 -0.000111218 10 1 0.000012776 0.000002399 -0.000009968 11 16 -0.000376138 -0.000000001 0.000135058 12 8 0.000794674 0.000000002 -0.001144152 13 8 -0.001694144 0.000000004 -0.000206218 14 6 0.000106428 0.000072456 0.000894194 15 1 0.000017249 -0.000044973 0.000109153 16 1 0.000017442 0.000052493 0.000114817 17 6 0.000106428 -0.000072461 0.000894194 18 1 0.000017248 0.000044972 0.000109152 19 1 0.000017442 -0.000052492 0.000114817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694144 RMS 0.000388539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010064591 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14199 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722554 -0.710742 -0.241410 2 6 0 0.722557 0.710741 -0.241407 3 6 0 1.921251 1.410555 -0.140581 4 6 0 3.124407 0.697584 -0.025210 5 6 0 3.124404 -0.697596 -0.025214 6 6 0 1.921246 -1.410562 -0.140589 7 1 0 1.927512 2.498859 -0.138440 8 1 0 4.063216 1.242133 0.069842 9 1 0 4.063211 -1.242149 0.069835 10 1 0 1.927503 -2.498866 -0.138454 11 16 0 -1.726833 0.000003 0.150424 12 8 0 -2.878820 0.000007 -0.723428 13 8 0 -1.934584 -0.000001 1.580775 14 6 0 -0.631187 1.336501 -0.285046 15 1 0 -0.713502 2.199882 0.404651 16 1 0 -0.855841 1.764371 -1.282837 17 6 0 -0.631192 -1.336497 -0.285054 18 1 0 -0.713510 -2.199882 0.404639 19 1 0 -0.855848 -1.764361 -1.282846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821117 2.430059 1.403290 7 H 3.429878 2.158677 1.088324 2.165634 3.415069 8 H 3.882090 3.396948 2.158855 1.089464 2.157070 9 H 3.396948 3.882090 3.416008 2.157070 1.089464 10 H 2.158677 3.429878 3.909427 3.415069 2.165634 11 S 2.580347 2.580347 3.922099 4.904283 4.904283 12 O 3.702351 3.702351 5.036868 6.083819 6.083819 13 O 3.299378 3.299378 4.451988 5.353429 5.353429 14 C 2.454735 1.492013 2.557595 3.818404 4.278963 15 H 3.309288 2.167302 2.803968 4.143817 4.828010 16 H 3.114818 2.164730 3.023603 4.308368 4.846158 17 C 1.492013 2.454735 3.752617 4.278963 3.818404 18 H 2.167302 3.309288 4.502720 4.828010 4.143817 19 H 2.164730 3.114818 4.370028 4.846158 4.308368 6 7 8 9 10 6 C 0.000000 7 H 3.909427 0.000000 8 H 3.416008 2.486759 0.000000 9 H 2.158855 4.312741 2.484283 0.000000 10 H 1.088324 4.997725 4.312741 2.486759 0.000000 11 S 3.922099 4.436436 5.922335 5.922335 4.436436 12 O 5.036868 5.448605 7.096761 7.096761 5.448605 13 O 4.451988 4.910783 6.308678 6.308678 4.910783 14 C 3.752617 2.814162 4.708744 5.367751 4.612854 15 H 4.502720 2.712801 4.883279 5.897174 5.417388 16 H 4.370028 3.097769 5.128313 5.921652 5.218410 17 C 2.557595 4.612854 5.367751 4.708744 2.814162 18 H 2.803968 5.417388 5.897174 4.883279 2.712801 19 H 3.023603 5.218410 5.921652 5.128313 3.097769 11 12 13 14 15 11 S 0.000000 12 O 1.445922 0.000000 13 O 1.445360 2.490167 0.000000 14 C 1.782219 2.651462 2.639389 0.000000 15 H 2.435352 3.286429 2.777372 1.108099 0.000000 16 H 2.434309 2.741963 3.532275 1.108661 1.748583 17 C 1.782219 2.651462 2.639389 2.672999 3.603949 18 H 2.435352 3.286429 2.777372 3.603949 4.399764 19 H 2.434309 2.741963 3.532275 3.265184 4.310816 16 17 18 19 16 H 0.000000 17 C 3.265184 0.000000 18 H 4.310816 1.108099 0.000000 19 H 3.528733 1.108661 1.748583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111897 0.6898487 0.6135893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593349308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.991430301185E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099091 -0.000005412 0.000470637 2 6 0.000099092 0.000005410 0.000470636 3 6 0.000146036 -0.000027068 -0.000106171 4 6 0.000190895 0.000010535 -0.000739197 5 6 0.000190896 -0.000010531 -0.000739201 6 6 0.000146036 0.000027068 -0.000106169 7 1 0.000011792 -0.000002349 -0.000009630 8 1 0.000008981 -0.000003632 -0.000106059 9 1 0.000008981 0.000003632 -0.000106060 10 1 0.000011792 0.000002349 -0.000009632 11 16 -0.000350162 0.000000001 0.000129575 12 8 0.000782148 0.000000001 -0.001083825 13 8 -0.001613716 0.000000003 -0.000216169 14 6 0.000100834 0.000068442 0.000859585 15 1 0.000016600 -0.000044833 0.000104032 16 1 0.000016635 0.000049696 0.000112015 17 6 0.000100834 -0.000068446 0.000859584 18 1 0.000016601 0.000044833 0.000104034 19 1 0.000016635 -0.000049698 0.000112015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613716 RMS 0.000371327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010635696 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38629 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723685 -0.710668 -0.235017 2 6 0 0.723688 0.710667 -0.235013 3 6 0 1.923147 1.410449 -0.142047 4 6 0 3.127105 0.697602 -0.035263 5 6 0 3.127103 -0.697613 -0.035267 6 6 0 1.923142 -1.410456 -0.142054 7 1 0 1.929364 2.498760 -0.140022 8 1 0 4.066583 1.242159 0.052862 9 1 0 4.066579 -1.242174 0.052856 10 1 0 1.929354 -2.498767 -0.140035 11 16 0 -1.728388 0.000003 0.151013 12 8 0 -2.871240 0.000007 -0.734877 13 8 0 -1.951138 -0.000001 1.579141 14 6 0 -0.629692 1.337334 -0.273295 15 1 0 -0.710934 2.195204 0.423546 16 1 0 -0.853715 1.773823 -1.267597 17 6 0 -0.629697 -1.337330 -0.273302 18 1 0 -0.710942 -2.195204 0.423534 19 1 0 -0.853722 -1.773813 -1.267607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820905 2.429987 1.403235 7 H 3.429740 2.158693 1.088331 2.165579 3.415019 8 H 3.882187 3.397102 2.158849 1.089462 2.157106 9 H 3.397102 3.882187 3.415947 2.157106 1.089462 10 H 2.158693 3.429740 3.909222 3.415019 2.165579 11 S 2.582003 2.582003 3.925425 4.908886 4.908886 12 O 3.698433 3.698433 5.032588 6.079165 6.079165 13 O 3.309213 3.309213 4.467879 5.374151 5.374151 14 C 2.455078 1.491917 2.557257 3.818304 4.279156 15 H 3.306952 2.166955 2.806086 4.145342 4.827984 16 H 3.118832 2.164424 3.018256 4.303932 4.844951 17 C 1.491917 2.455078 3.752937 4.279156 3.818304 18 H 2.166955 3.306952 4.501005 4.827984 4.145342 19 H 2.164424 3.118832 4.372347 4.844951 4.303932 6 7 8 9 10 6 C 0.000000 7 H 3.909222 0.000000 8 H 3.415947 2.486757 0.000000 9 H 2.158849 4.312712 2.484333 0.000000 10 H 1.088331 4.997527 4.312712 2.486757 0.000000 11 S 3.925425 4.439329 5.927418 5.927418 4.439329 12 O 5.032588 5.444577 7.092028 7.092028 5.444577 13 O 4.467879 4.925202 6.331307 6.331307 4.925202 14 C 3.752937 2.813439 4.708550 5.367979 4.613258 15 H 4.501005 2.716786 4.885732 5.897254 5.414990 16 H 4.372347 3.089092 5.122072 5.920230 5.222250 17 C 2.557257 4.613258 5.367979 4.708550 2.813439 18 H 2.806086 5.414989 5.897254 4.885732 2.716786 19 H 3.018256 5.222250 5.920230 5.122072 3.089092 11 12 13 14 15 11 S 0.000000 12 O 1.445998 0.000000 13 O 1.445394 2.490234 0.000000 14 C 1.782029 2.650667 2.639356 0.000000 15 H 2.434830 3.290556 2.773523 1.108210 0.000000 16 H 2.433916 2.738726 3.529122 1.108758 1.748689 17 C 1.782029 2.650667 2.639356 2.674664 3.601527 18 H 2.434830 3.290556 2.773523 3.601527 4.390408 19 H 2.433916 2.738726 3.529122 3.273848 4.316652 16 17 18 19 16 H 0.000000 17 C 3.273848 0.000000 18 H 4.316652 1.108210 0.000000 19 H 3.547636 1.108758 1.748689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124593 0.6888461 0.6126173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019100790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.993318747014E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094103 -0.000005881 0.000447609 2 6 0.000094102 0.000005878 0.000447610 3 6 0.000134656 -0.000026453 -0.000102631 4 6 0.000172240 0.000010383 -0.000705131 5 6 0.000172239 -0.000010379 -0.000705123 6 6 0.000134656 0.000026453 -0.000102629 7 1 0.000010855 -0.000002300 -0.000009289 8 1 0.000006991 -0.000003603 -0.000101026 9 1 0.000006991 0.000003604 -0.000101023 10 1 0.000010855 0.000002300 -0.000009287 11 16 -0.000325505 -0.000000001 0.000124131 12 8 0.000768396 0.000000002 -0.001024976 13 8 -0.001534936 0.000000003 -0.000224938 14 6 0.000095356 0.000064498 0.000825236 15 1 0.000015953 -0.000044641 0.000098931 16 1 0.000015868 0.000046906 0.000109186 17 6 0.000095357 -0.000064503 0.000825237 18 1 0.000015952 0.000044639 0.000098928 19 1 0.000015868 -0.000046904 0.000109185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534936 RMS 0.000354482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011252988 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63060 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724802 -0.710596 -0.228650 2 6 0 0.724804 0.710594 -0.228646 3 6 0 1.924973 1.410346 -0.143529 4 6 0 3.129668 0.697619 -0.045302 5 6 0 3.129666 -0.697631 -0.045306 6 6 0 1.924968 -1.410353 -0.143537 7 1 0 1.931145 2.498665 -0.141618 8 1 0 4.069762 1.242183 0.035924 9 1 0 4.069757 -1.242199 0.035918 10 1 0 1.931135 -2.498671 -0.141632 11 16 0 -1.729885 0.000003 0.151602 12 8 0 -2.863459 0.000007 -0.746244 13 8 0 -1.967632 -0.000001 1.577346 14 6 0 -0.628205 1.338148 -0.261486 15 1 0 -0.708358 2.190388 0.442526 16 1 0 -0.851630 1.783298 -1.252182 17 6 0 -0.628210 -1.338145 -0.261493 18 1 0 -0.708366 -2.190388 0.442514 19 1 0 -0.851637 -1.783288 -1.252191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403182 7 H 3.429605 2.158710 1.088337 2.165526 3.414972 8 H 3.882281 3.397253 2.158842 1.089460 2.157141 9 H 3.397253 3.882281 3.415888 2.157141 1.089460 10 H 2.158710 3.429605 3.909023 3.414972 2.165526 11 S 2.583607 2.583607 3.928633 4.913318 4.913318 12 O 3.694384 3.694384 5.028062 6.074171 6.074171 13 O 3.319001 3.319001 4.483623 5.394639 5.394639 14 C 2.455414 1.491824 2.556922 3.818197 4.279337 15 H 3.304562 2.166614 2.808267 4.146900 4.827946 16 H 3.122861 2.164131 3.012927 4.299534 4.843787 17 C 1.491824 2.455414 3.753247 4.279337 3.818197 18 H 2.166614 3.304562 4.499246 4.827946 4.146900 19 H 2.164131 3.122861 4.374700 4.843787 4.299534 6 7 8 9 10 6 C 0.000000 7 H 3.909023 0.000000 8 H 3.415888 2.486755 0.000000 9 H 2.158842 4.312684 2.484382 0.000000 10 H 1.088337 4.997336 4.312684 2.486755 0.000000 11 S 3.928633 4.442119 5.932309 5.932309 4.442119 12 O 5.028062 5.440320 7.086913 7.086913 5.440320 13 O 4.483623 4.939497 6.353671 6.353671 4.939497 14 C 3.753247 2.812728 4.708350 5.368193 4.613651 15 H 4.499246 2.720888 4.888236 5.897319 5.412527 16 H 4.374700 3.080411 5.115869 5.918858 5.226123 17 C 2.556922 4.613651 5.368193 4.708350 2.812728 18 H 2.808267 5.412527 5.897319 4.888236 2.720888 19 H 3.012927 5.226123 5.918858 5.115869 3.080411 11 12 13 14 15 11 S 0.000000 12 O 1.446070 0.000000 13 O 1.445431 2.490297 0.000000 14 C 1.781845 2.649900 2.639320 0.000000 15 H 2.434326 3.294754 2.769728 1.108318 0.000000 16 H 2.433533 2.735609 3.525882 1.108853 1.748794 17 C 1.781845 2.649900 2.639320 2.676293 3.598974 18 H 2.434326 3.294754 2.769728 3.598974 4.380777 19 H 2.433533 2.735609 3.525882 3.282497 4.322349 16 17 18 19 16 H 0.000000 17 C 3.282497 0.000000 18 H 4.322349 1.108318 0.000000 19 H 3.566587 1.108853 1.748794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136659 0.6878816 0.6116822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466008104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995121555003E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089213 -0.000006288 0.000425218 2 6 0.000089214 0.000006287 0.000425214 3 6 0.000123861 -0.000025860 -0.000099012 4 6 0.000154628 0.000010281 -0.000671782 5 6 0.000154628 -0.000010278 -0.000671794 6 6 0.000123862 0.000025860 -0.000099015 7 1 0.000009963 -0.000002252 -0.000008939 8 1 0.000005127 -0.000003577 -0.000096103 9 1 0.000005128 0.000003577 -0.000096108 10 1 0.000009963 0.000002252 -0.000008943 11 16 -0.000302157 0.000000001 0.000118712 12 8 0.000753462 0.000000000 -0.000967606 13 8 -0.001457803 0.000000004 -0.000232508 14 6 0.000090014 0.000060658 0.000791163 15 1 0.000015305 -0.000044391 0.000093846 16 1 0.000015138 0.000044112 0.000106322 17 6 0.000090013 -0.000060661 0.000791160 18 1 0.000015306 0.000044393 0.000093851 19 1 0.000015136 -0.000044118 0.000106324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457803 RMS 0.000337998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011917613 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87491 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725902 -0.710525 -0.222308 2 6 0 0.725905 0.710524 -0.222304 3 6 0 1.926729 1.410247 -0.145028 4 6 0 3.132096 0.697636 -0.055327 5 6 0 3.132093 -0.697648 -0.055331 6 6 0 1.926724 -1.410253 -0.145035 7 1 0 1.932854 2.498572 -0.143229 8 1 0 4.072752 1.242206 0.019028 9 1 0 4.072748 -1.242222 0.019021 10 1 0 1.932845 -2.498578 -0.143243 11 16 0 -1.731322 0.000003 0.152191 12 8 0 -2.855478 0.000007 -0.757528 13 8 0 -1.984065 0.000000 1.575392 14 6 0 -0.626726 1.338943 -0.249620 15 1 0 -0.705776 2.185434 0.461582 16 1 0 -0.849584 1.792792 -1.236593 17 6 0 -0.626731 -1.338939 -0.249627 18 1 0 -0.705784 -2.185434 0.461571 19 1 0 -0.849591 -1.792782 -1.236602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820499 2.429849 1.403128 7 H 3.429473 2.158725 1.088344 2.165473 3.414926 8 H 3.882372 3.397398 2.158835 1.089459 2.157175 9 H 3.397398 3.882372 3.415830 2.157175 1.089459 10 H 2.158725 3.429473 3.908830 3.414926 2.165473 11 S 2.585160 2.585160 3.931725 4.917580 4.917580 12 O 3.690203 3.690203 5.023289 6.068839 6.068839 13 O 3.328737 3.328737 4.499216 5.414891 5.414891 14 C 2.455742 1.491733 2.556591 3.818084 4.279506 15 H 3.302119 2.166281 2.810511 4.148493 4.827898 16 H 3.126904 2.163851 3.007619 4.295175 4.842667 17 C 1.491733 2.455742 3.753548 4.279506 3.818084 18 H 2.166280 3.302118 4.497444 4.827898 4.148493 19 H 2.163851 3.126904 4.377086 4.842667 4.295175 6 7 8 9 10 6 C 0.000000 7 H 3.908830 0.000000 8 H 3.415830 2.486754 0.000000 9 H 2.158835 4.312656 2.484428 0.000000 10 H 1.088344 4.997150 4.312656 2.486754 0.000000 11 S 3.931725 4.444807 5.937009 5.937010 4.444807 12 O 5.023289 5.435836 7.081417 7.081417 5.435836 13 O 4.499216 4.953663 6.375765 6.375765 4.953663 14 C 3.753548 2.812029 4.708145 5.368392 4.614032 15 H 4.497444 2.725109 4.890794 5.897370 5.410000 16 H 4.377086 3.071732 5.109709 5.917536 5.230027 17 C 2.556591 4.614032 5.368392 4.708145 2.812029 18 H 2.810511 5.410000 5.897370 4.890794 2.725109 19 H 3.007619 5.230027 5.917536 5.109709 3.071731 11 12 13 14 15 11 S 0.000000 12 O 1.446138 0.000000 13 O 1.445469 2.490357 0.000000 14 C 1.781669 2.649161 2.639282 0.000000 15 H 2.433840 3.299021 2.765993 1.108424 0.000000 16 H 2.433161 2.732615 3.522557 1.108945 1.748899 17 C 1.781669 2.649161 2.639282 2.677882 3.596286 18 H 2.433840 3.299021 2.765993 3.596286 4.370868 19 H 2.433161 2.732615 3.522557 3.291125 4.327900 16 17 18 19 16 H 0.000000 17 C 3.291125 0.000000 18 H 4.327899 1.108425 0.000000 19 H 3.585573 1.108945 1.748899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148110 0.6869549 0.6107837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934071566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.996840424336E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084448 -0.000006687 0.000403432 2 6 0.000084446 0.000006683 0.000403437 3 6 0.000113581 -0.000025286 -0.000095340 4 6 0.000138051 0.000010178 -0.000639162 5 6 0.000138052 -0.000010174 -0.000639156 6 6 0.000113580 0.000025286 -0.000095341 7 1 0.000009117 -0.000002206 -0.000008593 8 1 0.000003385 -0.000003549 -0.000091307 9 1 0.000003384 0.000003551 -0.000091304 10 1 0.000009117 0.000002206 -0.000008590 11 16 -0.000280055 -0.000000001 0.000113321 12 8 0.000737374 0.000000001 -0.000911716 13 8 -0.001382317 0.000000004 -0.000238873 14 6 0.000084791 0.000056914 0.000757364 15 1 0.000014661 -0.000044089 0.000088797 16 1 0.000014466 0.000041332 0.000103435 17 6 0.000084792 -0.000056921 0.000757368 18 1 0.000014660 0.000044088 0.000088793 19 1 0.000014467 -0.000041328 0.000103435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382317 RMS 0.000321864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012635294 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11921 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726987 -0.710456 -0.215992 2 6 0 0.726990 0.710455 -0.215988 3 6 0 1.928413 1.410150 -0.146541 4 6 0 3.134389 0.697653 -0.065339 5 6 0 3.134386 -0.697665 -0.065343 6 6 0 1.928408 -1.410156 -0.146549 7 1 0 1.934493 2.498482 -0.144853 8 1 0 4.075556 1.242229 0.002172 9 1 0 4.075552 -1.242244 0.002165 10 1 0 1.934483 -2.498488 -0.144867 11 16 0 -1.732700 0.000003 0.152779 12 8 0 -2.847298 0.000007 -0.768726 13 8 0 -2.000431 0.000000 1.573277 14 6 0 -0.625254 1.339717 -0.237700 15 1 0 -0.703188 2.180340 0.480711 16 1 0 -0.847578 1.802298 -1.220831 17 6 0 -0.625259 -1.339713 -0.237707 18 1 0 -0.703196 -2.180339 0.480699 19 1 0 -0.847584 -1.802289 -1.220840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 H 3.429346 2.158741 1.088350 2.165423 3.414882 8 H 3.882459 3.397540 2.158828 1.089457 2.157208 9 H 3.397540 3.882459 3.415774 2.157208 1.089457 10 H 2.158741 3.429346 3.908643 3.414882 2.165423 11 S 2.586659 2.586659 3.934699 4.921671 4.921671 12 O 3.685890 3.685890 5.018269 6.063170 6.063170 13 O 3.338419 3.338419 4.514656 5.434902 5.434902 14 C 2.456061 1.491645 2.556265 3.817967 4.279664 15 H 3.299620 2.165954 2.812821 4.150123 4.827842 16 H 3.130957 2.163583 3.002333 4.290857 4.841591 17 C 1.491645 2.456061 3.753838 4.279664 3.817967 18 H 2.165954 3.299620 4.495599 4.827842 4.150123 19 H 2.163583 3.130957 4.379502 4.841591 4.290857 6 7 8 9 10 6 C 0.000000 7 H 3.908643 0.000000 8 H 3.415774 2.486753 0.000000 9 H 2.158828 4.312630 2.484473 0.000000 10 H 1.088350 4.996970 4.312630 2.486753 0.000000 11 S 3.934699 4.447391 5.941519 5.941519 4.447391 12 O 5.018269 5.431124 7.075543 7.075543 5.431124 13 O 4.514656 4.967697 6.397588 6.397588 4.967697 14 C 3.753838 2.811345 4.707936 5.368578 4.614400 15 H 4.495599 2.729451 4.893408 5.897409 5.407410 16 H 4.379502 3.063056 5.103593 5.916262 5.233959 17 C 2.556265 4.614400 5.368578 4.707936 2.811345 18 H 2.812821 5.407410 5.897409 4.893408 2.729451 19 H 3.002333 5.233959 5.916262 5.103593 3.063056 11 12 13 14 15 11 S 0.000000 12 O 1.446202 0.000000 13 O 1.445509 2.490414 0.000000 14 C 1.781500 2.648450 2.639241 0.000000 15 H 2.433373 3.303354 2.762322 1.108528 0.000000 16 H 2.432799 2.729749 3.519146 1.109034 1.749002 17 C 1.781500 2.648450 2.639241 2.679429 3.593462 18 H 2.433373 3.303354 2.762322 3.593462 4.360679 19 H 2.432799 2.729749 3.519146 3.299726 4.333296 16 17 18 19 16 H 0.000000 17 C 3.299726 0.000000 18 H 4.333296 1.108528 0.000000 19 H 3.604587 1.109034 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158964 0.6860660 0.6099218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423293791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.998477014889E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079853 -0.000007154 0.000382275 2 6 0.000079854 0.000007153 0.000382270 3 6 0.000103742 -0.000024732 -0.000091623 4 6 0.000122525 0.000010003 -0.000607213 5 6 0.000122525 -0.000010000 -0.000607222 6 6 0.000103743 0.000024732 -0.000091626 7 1 0.000008316 -0.000002163 -0.000008237 8 1 0.000001755 -0.000003524 -0.000086619 9 1 0.000001756 0.000003524 -0.000086623 10 1 0.000008316 0.000002163 -0.000008241 11 16 -0.000259113 0.000000001 0.000107982 12 8 0.000720178 0.000000000 -0.000857275 13 8 -0.001308471 0.000000004 -0.000244129 14 6 0.000079685 0.000053243 0.000723857 15 1 0.000014017 -0.000043729 0.000083763 16 1 0.000013810 0.000038563 0.000100518 17 6 0.000079684 -0.000053246 0.000723855 18 1 0.000014018 0.000043730 0.000083768 19 1 0.000013808 -0.000038568 0.000100519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308471 RMS 0.000306074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013416664 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36352 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728055 -0.710390 -0.209700 2 6 0 0.728057 0.710388 -0.209696 3 6 0 1.930026 1.410056 -0.148069 4 6 0 3.136547 0.697670 -0.075336 5 6 0 3.136544 -0.697682 -0.075340 6 6 0 1.930020 -1.410063 -0.148077 7 1 0 1.936059 2.498395 -0.146490 8 1 0 4.078174 1.242250 -0.014642 9 1 0 4.078169 -1.242266 -0.014650 10 1 0 1.936049 -2.498401 -0.146504 11 16 0 -1.734019 0.000003 0.153365 12 8 0 -2.838920 0.000007 -0.779837 13 8 0 -2.016730 0.000000 1.571000 14 6 0 -0.623791 1.340468 -0.225727 15 1 0 -0.700595 2.175105 0.499904 16 1 0 -0.845609 1.811813 -1.204898 17 6 0 -0.623796 -1.340465 -0.225734 18 1 0 -0.700604 -2.175105 0.499893 19 1 0 -0.845616 -1.811804 -1.204908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820119 2.429719 1.403024 7 H 3.429223 2.158757 1.088356 2.165373 3.414840 8 H 3.882544 3.397676 2.158820 1.089455 2.157241 9 H 3.397676 3.882544 3.415719 2.157241 1.089455 10 H 2.158757 3.429223 3.908462 3.414840 2.165373 11 S 2.588104 2.588104 3.937555 4.925592 4.925592 12 O 3.681444 3.681444 5.013004 6.057165 6.057165 13 O 3.348043 3.348042 4.529938 5.454670 5.454670 14 C 2.456372 1.491560 2.555945 3.817846 4.279812 15 H 3.297068 2.165635 2.815197 4.151792 4.827779 16 H 3.135019 2.163328 2.997072 4.286582 4.840558 17 C 1.491560 2.456372 3.754118 4.279812 3.817846 18 H 2.165635 3.297068 4.493711 4.827778 4.151791 19 H 2.163328 3.135019 4.381949 4.840559 4.286582 6 7 8 9 10 6 C 0.000000 7 H 3.908462 0.000000 8 H 3.415719 2.486753 0.000000 9 H 2.158820 4.312605 2.484516 0.000000 10 H 1.088356 4.996796 4.312605 2.486753 0.000000 11 S 3.937555 4.449870 5.945838 5.945838 4.449870 12 O 5.013004 5.426185 7.069291 7.069291 5.426185 13 O 4.529938 4.981595 6.419136 6.419136 4.981595 14 C 3.754118 2.810677 4.707725 5.368752 4.614757 15 H 4.493712 2.733914 4.896081 5.897438 5.404757 16 H 4.381948 3.054390 5.097524 5.915038 5.237916 17 C 2.555945 4.614757 5.368752 4.707725 2.810677 18 H 2.815197 5.404757 5.897438 4.896081 2.733915 19 H 2.997072 5.237917 5.915039 5.097524 3.054390 11 12 13 14 15 11 S 0.000000 12 O 1.446261 0.000000 13 O 1.445550 2.490468 0.000000 14 C 1.781338 2.647766 2.639198 0.000000 15 H 2.432925 3.307751 2.758720 1.108629 0.000000 16 H 2.432449 2.727014 3.515651 1.109119 1.749103 17 C 1.781338 2.647766 2.639198 2.680933 3.590498 18 H 2.432924 3.307751 2.758720 3.590498 4.350209 19 H 2.432449 2.727014 3.515651 3.308295 4.338531 16 17 18 19 16 H 0.000000 17 C 3.308295 0.000000 18 H 4.338531 1.108629 0.000000 19 H 3.623616 1.109119 1.749103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169235 0.6852147 0.6090964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4933663874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100003294402 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075353 -0.000007508 0.000361675 2 6 0.000075351 0.000007503 0.000361683 3 6 0.000094514 -0.000024199 -0.000087839 4 6 0.000107917 0.000009924 -0.000575968 5 6 0.000107917 -0.000009921 -0.000575961 6 6 0.000094513 0.000024199 -0.000087840 7 1 0.000007556 -0.000002121 -0.000007885 8 1 0.000000241 -0.000003498 -0.000082055 9 1 0.000000240 0.000003499 -0.000082051 10 1 0.000007556 0.000002121 -0.000007882 11 16 -0.000239390 0.000000000 0.000102728 12 8 0.000701929 0.000000001 -0.000804283 13 8 -0.001236238 0.000000004 -0.000248272 14 6 0.000074714 0.000049710 0.000690630 15 1 0.000013378 -0.000043314 0.000078774 16 1 0.000013178 0.000035810 0.000097571 17 6 0.000074714 -0.000049716 0.000690634 18 1 0.000013377 0.000043312 0.000078770 19 1 0.000013179 -0.000035806 0.000097570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236238 RMS 0.000290618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014259562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60783 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729105 -0.710325 -0.203431 2 6 0 0.729108 0.710324 -0.203427 3 6 0 1.931566 1.409966 -0.149610 4 6 0 3.138570 0.697687 -0.085320 5 6 0 3.138567 -0.697698 -0.085323 6 6 0 1.931560 -1.409973 -0.149618 7 1 0 1.937553 2.498311 -0.148138 8 1 0 4.080607 1.242271 -0.031418 9 1 0 4.080602 -1.242286 -0.031425 10 1 0 1.937543 -2.498317 -0.148152 11 16 0 -1.735279 0.000003 0.153951 12 8 0 -2.830345 0.000007 -0.790857 13 8 0 -2.032957 0.000000 1.568562 14 6 0 -0.622336 1.341197 -0.213704 15 1 0 -0.698000 2.169729 0.519158 16 1 0 -0.843677 1.821331 -1.188796 17 6 0 -0.622341 -1.341193 -0.213711 18 1 0 -0.698008 -2.169729 0.519146 19 1 0 -0.843684 -1.821321 -1.188806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 H 3.429103 2.158771 1.088362 2.165326 3.414800 8 H 3.882626 3.397808 2.158812 1.089454 2.157272 9 H 3.397808 3.882626 3.415665 2.157272 1.089454 10 H 2.158771 3.429103 3.908288 3.414800 2.165326 11 S 2.589494 2.589494 3.940291 4.929343 4.929343 12 O 3.676864 3.676864 5.007492 6.050825 6.050825 13 O 3.357604 3.357604 4.545059 5.474192 5.474192 14 C 2.456673 1.491478 2.555632 3.817722 4.279950 15 H 3.294461 2.165324 2.817642 4.153501 4.827710 16 H 3.139088 2.163086 2.991839 4.282351 4.839570 17 C 1.491478 2.456673 3.754388 4.279950 3.817722 18 H 2.165324 3.294461 4.491783 4.827710 4.153501 19 H 2.163086 3.139088 4.384422 4.839570 4.282351 6 7 8 9 10 6 C 0.000000 7 H 3.908288 0.000000 8 H 3.415665 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996628 4.312580 2.486753 0.000000 11 S 3.940291 4.452246 5.949968 5.949968 4.452246 12 O 5.007492 5.421020 7.062664 7.062664 5.421020 13 O 4.545059 4.995354 6.440406 6.440406 4.995354 14 C 3.754388 2.810026 4.707514 5.368914 4.615100 15 H 4.491783 2.738501 4.898816 5.897459 5.402041 16 H 4.384422 3.045737 5.091504 5.913864 5.241897 17 C 2.555632 4.615100 5.368914 4.707514 2.810026 18 H 2.817642 5.402041 5.897459 4.898816 2.738501 19 H 2.991839 5.241898 5.913864 5.091504 3.045737 11 12 13 14 15 11 S 0.000000 12 O 1.446316 0.000000 13 O 1.445593 2.490519 0.000000 14 C 1.781183 2.647111 2.639153 0.000000 15 H 2.432495 3.312208 2.755192 1.108727 0.000000 16 H 2.432110 2.724412 3.512073 1.109201 1.749203 17 C 1.781183 2.647111 2.639153 2.682390 3.587394 18 H 2.432495 3.312208 2.755192 3.587394 4.339457 19 H 2.432110 2.724412 3.512073 3.316827 4.343598 16 17 18 19 16 H 0.000000 17 C 3.316827 0.000000 18 H 4.343598 1.108727 0.000000 19 H 3.642652 1.109201 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178940 0.6844010 0.6083072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465184491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100150978418 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071012 -0.000007920 0.000341667 2 6 0.000071013 0.000007919 0.000341663 3 6 0.000085713 -0.000023688 -0.000084034 4 6 0.000094292 0.000009781 -0.000545376 5 6 0.000094291 -0.000009779 -0.000545377 6 6 0.000085714 0.000023689 -0.000084032 7 1 0.000006840 -0.000002080 -0.000007527 8 1 -0.000001171 -0.000003475 -0.000077584 9 1 -0.000001170 0.000003475 -0.000077586 10 1 0.000006840 0.000002080 -0.000007528 11 16 -0.000220742 0.000000000 0.000097527 12 8 0.000682630 0.000000001 -0.000752726 13 8 -0.001165621 0.000000003 -0.000251305 14 6 0.000069857 0.000046268 0.000657702 15 1 0.000012739 -0.000042840 0.000073811 16 1 0.000012583 0.000033073 0.000094597 17 6 0.000069857 -0.000046270 0.000657700 18 1 0.000012739 0.000042839 0.000073813 19 1 0.000012583 -0.000033075 0.000094595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165621 RMS 0.000275486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015176800 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85214 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730138 -0.710263 -0.197185 2 6 0 0.730140 0.710261 -0.197181 3 6 0 1.933033 1.409880 -0.151164 4 6 0 3.140459 0.697703 -0.095289 5 6 0 3.140457 -0.697715 -0.095293 6 6 0 1.933027 -1.409886 -0.151171 7 1 0 1.938974 2.498230 -0.149797 8 1 0 4.082855 1.242290 -0.048154 9 1 0 4.082851 -1.242305 -0.048161 10 1 0 1.938965 -2.498237 -0.149811 11 16 0 -1.736480 0.000003 0.154534 12 8 0 -2.821575 0.000007 -0.801784 13 8 0 -2.049109 0.000000 1.565962 14 6 0 -0.620890 1.341901 -0.201631 15 1 0 -0.695403 2.164211 0.538465 16 1 0 -0.841782 1.830846 -1.172528 17 6 0 -0.620896 -1.341897 -0.201638 18 1 0 -0.695411 -2.164211 0.538453 19 1 0 -0.841789 -1.830837 -1.172538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 H 3.428988 2.158786 1.088368 2.165280 3.414761 8 H 3.882704 3.397935 2.158804 1.089453 2.157303 9 H 3.397935 3.882704 3.415613 2.157303 1.089453 10 H 2.158786 3.428988 3.908121 3.414761 2.165280 11 S 2.590827 2.590827 3.942909 4.932924 4.932924 12 O 3.672151 3.672151 5.001734 6.044152 6.044152 13 O 3.367102 3.367102 4.560015 5.493466 5.493466 14 C 2.456964 1.491399 2.555326 3.817598 4.280078 15 H 3.291800 2.165022 2.820156 4.155253 4.827638 16 H 3.143161 2.162857 2.986636 4.278166 4.838624 17 C 1.491399 2.456964 3.754647 4.280078 3.817598 18 H 2.165022 3.291800 4.489813 4.827638 4.155253 19 H 2.162857 3.143161 4.386922 4.838624 4.278166 6 7 8 9 10 6 C 0.000000 7 H 3.908121 0.000000 8 H 3.415613 2.486754 0.000000 9 H 2.158804 4.312557 2.484596 0.000000 10 H 1.088368 4.996467 4.312557 2.486754 0.000000 11 S 3.942909 4.454517 5.953908 5.953908 4.454517 12 O 5.001734 5.415629 7.055664 7.055664 5.415629 13 O 4.560015 5.008971 6.461397 6.461397 5.008972 14 C 3.754647 2.809393 4.707303 5.369065 4.615431 15 H 4.489813 2.743213 4.901613 5.897474 5.399263 16 H 4.386922 3.037101 5.085535 5.912738 5.245899 17 C 2.555326 4.615431 5.369065 4.707303 2.809393 18 H 2.820156 5.399263 5.897474 4.901613 2.743213 19 H 2.986636 5.245899 5.912738 5.085535 3.037101 11 12 13 14 15 11 S 0.000000 12 O 1.446367 0.000000 13 O 1.445636 2.490567 0.000000 14 C 1.781035 2.646484 2.639108 0.000000 15 H 2.432086 3.316723 2.751742 1.108823 0.000000 16 H 2.431782 2.721948 3.508413 1.109279 1.749301 17 C 1.781035 2.646484 2.639108 2.683798 3.584146 18 H 2.432086 3.316723 2.751742 3.584146 4.328423 19 H 2.431782 2.721948 3.508413 3.325315 4.348490 16 17 18 19 16 H 0.000000 17 C 3.325315 0.000000 18 H 4.348490 1.108823 0.000000 19 H 3.661683 1.109279 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188093 0.6836247 0.6075543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017850273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100290906023 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066804 -0.000008301 0.000322189 2 6 0.000066804 0.000008298 0.000322193 3 6 0.000077418 -0.000023199 -0.000080193 4 6 0.000081570 0.000009659 -0.000515442 5 6 0.000081570 -0.000009656 -0.000515438 6 6 0.000077418 0.000023199 -0.000080191 7 1 0.000006165 -0.000002041 -0.000007169 8 1 -0.000002477 -0.000003452 -0.000073220 9 1 -0.000002477 0.000003452 -0.000073218 10 1 0.000006165 0.000002041 -0.000007168 11 16 -0.000203194 0.000000001 0.000092402 12 8 0.000662332 0.000000001 -0.000702584 13 8 -0.001096591 0.000000001 -0.000253255 14 6 0.000065127 0.000042951 0.000625064 15 1 0.000012105 -0.000042308 0.000068892 16 1 0.000012016 0.000030359 0.000091592 17 6 0.000065126 -0.000042955 0.000625063 18 1 0.000012105 0.000042307 0.000068891 19 1 0.000012016 -0.000030358 0.000091592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096591 RMS 0.000260668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016176140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09644 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731151 -0.710203 -0.190961 2 6 0 0.731154 0.710201 -0.190957 3 6 0 1.934427 1.409797 -0.152729 4 6 0 3.142215 0.697719 -0.105243 5 6 0 3.142212 -0.697730 -0.105247 6 6 0 1.934421 -1.409803 -0.152737 7 1 0 1.940322 2.498153 -0.151467 8 1 0 4.084921 1.242309 -0.064852 9 1 0 4.084916 -1.242324 -0.064859 10 1 0 1.940313 -2.498159 -0.151480 11 16 0 -1.737622 0.000003 0.155116 12 8 0 -2.812612 0.000007 -0.812618 13 8 0 -2.065185 0.000000 1.563199 14 6 0 -0.619454 1.342580 -0.189512 15 1 0 -0.692806 2.158552 0.557818 16 1 0 -0.839922 1.840354 -1.156094 17 6 0 -0.619459 -1.342576 -0.189519 18 1 0 -0.692814 -2.158553 0.557806 19 1 0 -0.839929 -1.840344 -1.156104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819599 2.429541 1.402876 7 H 3.428878 2.158800 1.088373 2.165235 3.414725 8 H 3.882779 3.398057 2.158796 1.089451 2.157333 9 H 3.398057 3.882779 3.415563 2.157333 1.089451 10 H 2.158800 3.428878 3.907961 3.414725 2.165235 11 S 2.592104 2.592104 3.945406 4.936335 4.936335 12 O 3.667303 3.667303 4.995731 6.037147 6.037147 13 O 3.376531 3.376531 4.574804 5.512488 5.512488 14 C 2.457245 1.491324 2.555030 3.817472 4.280198 15 H 3.289085 2.164728 2.822741 4.157050 4.827563 16 H 3.147236 2.162641 2.981465 4.274028 4.837721 17 C 1.491324 2.457245 3.754896 4.280198 3.817472 18 H 2.164728 3.289085 4.487802 4.827563 4.157050 19 H 2.162641 3.147236 4.389445 4.837721 4.274028 6 7 8 9 10 6 C 0.000000 7 H 3.907961 0.000000 8 H 3.415563 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996312 4.312534 2.486755 0.000000 11 S 3.945406 4.456683 5.957660 5.957660 4.456683 12 O 4.995731 5.410012 7.048292 7.048292 5.410012 13 O 4.574804 5.022443 6.482104 6.482104 5.022443 14 C 3.754896 2.808781 4.707094 5.369205 4.615748 15 H 4.487802 2.748050 4.904477 5.897483 5.396423 16 H 4.389445 3.028487 5.079621 5.911660 5.249919 17 C 2.555030 4.615748 5.369205 4.707094 2.808781 18 H 2.822741 5.396423 5.897483 4.904477 2.748050 19 H 2.981465 5.249919 5.911660 5.079621 3.028487 11 12 13 14 15 11 S 0.000000 12 O 1.446413 0.000000 13 O 1.445681 2.490613 0.000000 14 C 1.780893 2.645884 2.639063 0.000000 15 H 2.431696 3.321293 2.748374 1.108915 0.000000 16 H 2.431466 2.719624 3.504672 1.109354 1.749397 17 C 1.780893 2.645884 2.639063 2.685156 3.580753 18 H 2.431696 3.321293 2.748375 3.580753 4.317105 19 H 2.431466 2.719624 3.504672 3.333754 4.353200 16 17 18 19 16 H 0.000000 17 C 3.333754 0.000000 18 H 4.353200 1.108915 0.000000 19 H 3.680698 1.109354 1.749397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196710 0.6828857 0.6068375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3591648466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100423224638 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062739 -0.000008670 0.000303238 2 6 0.000062739 0.000008669 0.000303235 3 6 0.000069597 -0.000022731 -0.000076323 4 6 0.000069734 0.000009534 -0.000486128 5 6 0.000069734 -0.000009532 -0.000486131 6 6 0.000069597 0.000022732 -0.000076323 7 1 0.000005530 -0.000002004 -0.000006808 8 1 -0.000003685 -0.000003430 -0.000068953 9 1 -0.000003685 0.000003430 -0.000068954 10 1 0.000005530 0.000002004 -0.000006809 11 16 -0.000186709 -0.000000001 0.000087351 12 8 0.000641076 0.000000001 -0.000653827 13 8 -0.001029127 0.000000003 -0.000254147 14 6 0.000060515 0.000039758 0.000592719 15 1 0.000011473 -0.000041717 0.000064012 16 1 0.000011478 0.000027665 0.000088559 17 6 0.000060514 -0.000039761 0.000592718 18 1 0.000011474 0.000041717 0.000064013 19 1 0.000011477 -0.000027667 0.000088559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029127 RMS 0.000246155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017270721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34075 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732146 -0.710145 -0.184757 2 6 0 0.732149 0.710144 -0.184753 3 6 0 1.935747 1.409717 -0.154306 4 6 0 3.143836 0.697735 -0.115183 5 6 0 3.143834 -0.697746 -0.115187 6 6 0 1.935741 -1.409723 -0.154314 7 1 0 1.941597 2.498079 -0.153145 8 1 0 4.086803 1.242327 -0.081511 9 1 0 4.086799 -1.242342 -0.081518 10 1 0 1.941588 -2.498085 -0.153159 11 16 0 -1.738705 0.000003 0.155695 12 8 0 -2.803456 0.000007 -0.823355 13 8 0 -2.081180 0.000000 1.560273 14 6 0 -0.618026 1.343232 -0.177348 15 1 0 -0.690210 2.152751 0.577212 16 1 0 -0.838097 1.849849 -1.139498 17 6 0 -0.618031 -1.343229 -0.177355 18 1 0 -0.690218 -2.152752 0.577200 19 1 0 -0.838104 -1.849840 -1.139508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 H 3.428772 2.158814 1.088378 2.165193 3.414690 8 H 3.882851 3.398173 2.158787 1.089450 2.157361 9 H 3.398173 3.882851 3.415514 2.157361 1.089450 10 H 2.158814 3.428772 3.907807 3.414690 2.165193 11 S 2.593323 2.593323 3.947783 4.939576 4.939576 12 O 3.662322 3.662323 4.989484 6.029810 6.029810 13 O 3.385889 3.385888 4.589421 5.531255 5.531255 14 C 2.457515 1.491251 2.554742 3.817348 4.280309 15 H 3.286316 2.164443 2.825397 4.158894 4.827488 16 H 3.151312 2.162438 2.976328 4.269939 4.836861 17 C 1.491251 2.457515 3.755133 4.280309 3.817348 18 H 2.164443 3.286316 4.485753 4.827488 4.158894 19 H 2.162438 3.151312 4.391990 4.836861 4.269939 6 7 8 9 10 6 C 0.000000 7 H 3.907807 0.000000 8 H 3.415514 2.486756 0.000000 9 H 2.158787 4.312513 2.484668 0.000000 10 H 1.088378 4.996164 4.312513 2.486756 0.000000 11 S 3.947783 4.458743 5.961223 5.961223 4.458743 12 O 4.989484 5.404171 7.040551 7.040551 5.404171 13 O 4.589421 5.035766 6.502526 6.502527 5.035766 14 C 3.755133 2.808190 4.706887 5.369335 4.616052 15 H 4.485753 2.753013 4.907407 5.897490 5.393522 16 H 4.391990 3.019900 5.073762 5.910631 5.253955 17 C 2.554742 4.616052 5.369335 4.706887 2.808190 18 H 2.825397 5.393522 5.897490 4.907407 2.753013 19 H 2.976328 5.253955 5.910631 5.073762 3.019900 11 12 13 14 15 11 S 0.000000 12 O 1.446456 0.000000 13 O 1.445727 2.490656 0.000000 14 C 1.780759 2.645313 2.639018 0.000000 15 H 2.431326 3.325914 2.745095 1.109005 0.000000 16 H 2.431162 2.717442 3.500851 1.109425 1.749490 17 C 1.780759 2.645313 2.639018 2.686461 3.577214 18 H 2.431326 3.325914 2.745095 3.577214 4.305503 19 H 2.431162 2.717442 3.500851 3.342139 4.357721 16 17 18 19 16 H 0.000000 17 C 3.342139 0.000000 18 H 4.357721 1.109005 0.000000 19 H 3.699688 1.109425 1.749490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204805 0.6821839 0.6061568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3186570232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100548076429 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058828 -0.000009053 0.000284777 2 6 0.000058828 0.000009050 0.000284781 3 6 0.000062219 -0.000022287 -0.000072434 4 6 0.000058767 0.000009390 -0.000457428 5 6 0.000058766 -0.000009388 -0.000457418 6 6 0.000062219 0.000022287 -0.000072430 7 1 0.000004935 -0.000001968 -0.000006450 8 1 -0.000004797 -0.000003408 -0.000064788 9 1 -0.000004797 0.000003409 -0.000064784 10 1 0.000004935 0.000001969 -0.000006448 11 16 -0.000171254 0.000000001 0.000082375 12 8 0.000618895 0.000000001 -0.000606424 13 8 -0.000963203 0.000000000 -0.000254010 14 6 0.000056017 0.000036686 0.000560666 15 1 0.000010848 -0.000041069 0.000059178 16 1 0.000010965 0.000025002 0.000085498 17 6 0.000056017 -0.000036689 0.000560665 18 1 0.000010847 0.000041068 0.000059175 19 1 0.000010966 -0.000024999 0.000085497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963203 RMS 0.000231934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018482069 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58506 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733122 -0.710090 -0.178573 2 6 0 0.733125 0.710089 -0.178569 3 6 0 1.936993 1.409641 -0.155893 4 6 0 3.145325 0.697749 -0.125109 5 6 0 3.145322 -0.697761 -0.125113 6 6 0 1.936987 -1.409648 -0.155900 7 1 0 1.942799 2.498008 -0.154832 8 1 0 4.088505 1.242343 -0.098134 9 1 0 4.088500 -1.242358 -0.098141 10 1 0 1.942789 -2.498015 -0.154845 11 16 0 -1.739729 0.000003 0.156273 12 8 0 -2.794108 0.000008 -0.833994 13 8 0 -2.097092 0.000000 1.557184 14 6 0 -0.616609 1.343857 -0.165140 15 1 0 -0.687616 2.146809 0.596640 16 1 0 -0.836305 1.859326 -1.122742 17 6 0 -0.616614 -1.343854 -0.165148 18 1 0 -0.687624 -2.146810 0.596628 19 1 0 -0.836312 -1.859316 -1.122752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819289 2.429434 1.402784 7 H 3.428670 2.158827 1.088383 2.165152 3.414657 8 H 3.882919 3.398285 2.158779 1.089449 2.157388 9 H 3.398285 3.882919 3.415468 2.157388 1.089449 10 H 2.158827 3.428670 3.907661 3.414657 2.165152 11 S 2.594484 2.594484 3.950039 4.942649 4.942649 12 O 3.657208 3.657208 4.982991 6.022144 6.022144 13 O 3.395172 3.395172 4.603864 5.549766 5.549766 14 C 2.457774 1.491182 2.554465 3.817224 4.280412 15 H 3.283493 2.164167 2.828125 4.160785 4.827413 16 H 3.155385 2.162248 2.971228 4.265900 4.836043 17 C 1.491182 2.457774 3.755360 4.280412 3.817224 18 H 2.164167 3.283493 4.483664 4.827413 4.160785 19 H 2.162248 3.155385 4.394556 4.836043 4.265900 6 7 8 9 10 6 C 0.000000 7 H 3.907661 0.000000 8 H 3.415468 2.486757 0.000000 9 H 2.158779 4.312492 2.484702 0.000000 10 H 1.088383 4.996023 4.312492 2.486757 0.000000 11 S 3.950039 4.460698 5.964599 5.964599 4.460698 12 O 4.982991 5.398107 7.032442 7.032442 5.398107 13 O 4.603864 5.048937 6.522661 6.522661 5.048937 14 C 3.755360 2.807621 4.706685 5.369455 4.616341 15 H 4.483664 2.758104 4.910407 5.897496 5.390562 16 H 4.394556 3.011343 5.067962 5.909649 5.258004 17 C 2.554465 4.616341 5.369455 4.706685 2.807621 18 H 2.828125 5.390562 5.897496 4.910407 2.758104 19 H 2.971228 5.258004 5.909649 5.067962 3.011343 11 12 13 14 15 11 S 0.000000 12 O 1.446494 0.000000 13 O 1.445774 2.490696 0.000000 14 C 1.780632 2.644769 2.638975 0.000000 15 H 2.430975 3.330582 2.741908 1.109091 0.000000 16 H 2.430871 2.715406 3.496953 1.109493 1.749580 17 C 1.780632 2.644769 2.638975 2.687712 3.573527 18 H 2.430975 3.330582 2.741908 3.573527 4.293619 19 H 2.430871 2.715406 3.496953 3.350464 4.362048 16 17 18 19 16 H 0.000000 17 C 3.350465 0.000000 18 H 4.362048 1.109091 0.000000 19 H 3.718642 1.109493 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212391 0.6815193 0.6055119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802608813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100665597999 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055037 -0.000009367 0.000266798 2 6 0.000055038 0.000009367 0.000266793 3 6 0.000055351 -0.000021866 -0.000068518 4 6 0.000048601 0.000009300 -0.000429298 5 6 0.000048601 -0.000009298 -0.000429312 6 6 0.000055352 0.000021866 -0.000068522 7 1 0.000004379 -0.000001935 -0.000006087 8 1 -0.000005817 -0.000003388 -0.000060707 9 1 -0.000005817 0.000003388 -0.000060712 10 1 0.000004379 0.000001935 -0.000006092 11 16 -0.000156799 -0.000000001 0.000077486 12 8 0.000595799 -0.000000001 -0.000560376 13 8 -0.000898793 0.000000006 -0.000252833 14 6 0.000051644 0.000033760 0.000528897 15 1 0.000010223 -0.000040359 0.000054385 16 1 0.000010478 0.000022359 0.000082403 17 6 0.000051643 -0.000033762 0.000528897 18 1 0.000010225 0.000040361 0.000054391 19 1 0.000010477 -0.000022365 0.000082405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898793 RMS 0.000217995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019809200 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82936 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734077 -0.710038 -0.172408 2 6 0 0.734080 0.710036 -0.172404 3 6 0 1.938164 1.409569 -0.157488 4 6 0 3.146680 0.697764 -0.135020 5 6 0 3.146677 -0.697775 -0.135024 6 6 0 1.938158 -1.409576 -0.157496 7 1 0 1.943927 2.497941 -0.156526 8 1 0 4.090025 1.242359 -0.114720 9 1 0 4.090020 -1.242374 -0.114727 10 1 0 1.943917 -2.497948 -0.156540 11 16 0 -1.740694 0.000003 0.156847 12 8 0 -2.784571 0.000007 -0.844533 13 8 0 -2.112918 0.000000 1.553933 14 6 0 -0.615201 1.344454 -0.152893 15 1 0 -0.685027 2.140726 0.616096 16 1 0 -0.834546 1.868779 -1.105829 17 6 0 -0.615206 -1.344451 -0.152900 18 1 0 -0.685035 -2.140726 0.616085 19 1 0 -0.834553 -1.868770 -1.105838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412920 1.402741 0.000000 5 C 2.412920 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 H 3.428574 2.158839 1.088388 2.165113 3.414626 8 H 3.882984 3.398391 2.158771 1.089448 2.157415 9 H 3.398391 3.882984 3.415423 2.157415 1.089448 10 H 2.158839 3.428574 3.907521 3.414626 2.165113 11 S 2.595585 2.595585 3.952174 4.945552 4.945552 12 O 3.651959 3.651959 4.976255 6.014150 6.014150 13 O 3.404378 3.404378 4.618129 5.568016 5.568016 14 C 2.458022 1.491116 2.554199 3.817103 4.280507 15 H 3.280617 2.163901 2.830928 4.162726 4.827341 16 H 3.159454 2.162072 2.966166 4.261913 4.835266 17 C 1.491116 2.458022 3.755575 4.280507 3.817103 18 H 2.163901 3.280617 4.481538 4.827341 4.162726 19 H 2.162072 3.159454 4.397139 4.835266 4.261913 6 7 8 9 10 6 C 0.000000 7 H 3.907521 0.000000 8 H 3.415423 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995889 4.312473 2.486759 0.000000 11 S 3.952174 4.462548 5.967787 5.967787 4.462548 12 O 4.976255 5.391820 7.023968 7.023968 5.391819 13 O 4.618129 5.061953 6.542504 6.542504 5.061954 14 C 3.755575 2.807077 4.706488 5.369566 4.616617 15 H 4.481538 2.763321 4.913479 5.897503 5.387542 16 H 4.397139 3.002821 5.062222 5.908714 5.262063 17 C 2.554199 4.616617 5.369566 4.706488 2.807077 18 H 2.830928 5.387541 5.897502 4.913479 2.763321 19 H 2.966166 5.262064 5.908714 5.062222 3.002820 11 12 13 14 15 11 S 0.000000 12 O 1.446527 0.000000 13 O 1.445821 2.490734 0.000000 14 C 1.780512 2.644252 2.638933 0.000000 15 H 2.430645 3.335296 2.738817 1.109174 0.000000 16 H 2.430592 2.713518 3.492979 1.109557 1.749667 17 C 1.780512 2.644252 2.638933 2.688905 3.569690 18 H 2.430645 3.335296 2.738817 3.569690 4.281452 19 H 2.430592 2.713518 3.492979 3.358725 4.366174 16 17 18 19 16 H 0.000000 17 C 3.358725 0.000000 18 H 4.366173 1.109174 0.000000 19 H 3.737549 1.109557 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219483 0.6808916 0.6049028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439744974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100775920198 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051395 -0.000009682 0.000249260 2 6 0.000051394 0.000009677 0.000249267 3 6 0.000048921 -0.000021463 -0.000064602 4 6 0.000039246 0.000009196 -0.000401754 5 6 0.000039246 -0.000009194 -0.000401733 6 6 0.000048919 0.000021463 -0.000064592 7 1 0.000003859 -0.000001903 -0.000005735 8 1 -0.000006747 -0.000003369 -0.000056726 9 1 -0.000006748 0.000003370 -0.000056719 10 1 0.000003859 0.000001903 -0.000005728 11 16 -0.000143306 0.000000003 0.000072669 12 8 0.000571823 0.000000002 -0.000515631 13 8 -0.000835865 -0.000000003 -0.000250656 14 6 0.000047382 0.000030969 0.000497412 15 1 0.000009607 -0.000039595 0.000049651 16 1 0.000010012 0.000019759 0.000079281 17 6 0.000047382 -0.000030973 0.000497412 18 1 0.000009605 0.000039591 0.000049644 19 1 0.000010015 -0.000019751 0.000079279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835865 RMS 0.000204326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021282558 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07367 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735013 -0.709988 -0.166260 2 6 0 0.735015 0.709986 -0.166256 3 6 0 1.939260 1.409501 -0.159093 4 6 0 3.147902 0.697778 -0.144917 5 6 0 3.147899 -0.697789 -0.144921 6 6 0 1.939255 -1.409507 -0.159100 7 1 0 1.944981 2.497878 -0.158227 8 1 0 4.091365 1.242374 -0.131272 9 1 0 4.091360 -1.242389 -0.131278 10 1 0 1.944971 -2.497884 -0.158240 11 16 0 -1.741601 0.000003 0.157419 12 8 0 -2.774845 0.000008 -0.854970 13 8 0 -2.128656 0.000000 1.550518 14 6 0 -0.613803 1.345022 -0.140606 15 1 0 -0.682443 2.134501 0.635573 16 1 0 -0.832819 1.878204 -1.088760 17 6 0 -0.613808 -1.345019 -0.140613 18 1 0 -0.682451 -2.134503 0.635561 19 1 0 -0.832825 -1.878195 -1.088771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 H 3.428482 2.158851 1.088392 2.165077 3.414597 8 H 3.883045 3.398491 2.158764 1.089447 2.157440 9 H 3.398491 3.883045 3.415381 2.157440 1.089447 10 H 2.158851 3.428482 3.907389 3.414597 2.165077 11 S 2.596626 2.596626 3.954188 4.948286 4.948286 12 O 3.646576 3.646576 4.969276 6.005830 6.005830 13 O 3.413503 3.413503 4.632213 5.586005 5.586005 14 C 2.458257 1.491053 2.553944 3.816984 4.280596 15 H 3.277687 2.163645 2.833804 4.164718 4.827272 16 H 3.163517 2.161909 2.961146 4.257978 4.834530 17 C 1.491053 2.458257 3.755779 4.280596 3.816984 18 H 2.163646 3.277688 4.479375 4.827272 4.164718 19 H 2.161909 3.163516 4.399739 4.834530 4.257978 6 7 8 9 10 6 C 0.000000 7 H 3.907389 0.000000 8 H 3.415381 2.486761 0.000000 9 H 2.158764 4.312455 2.484763 0.000000 10 H 1.088392 4.995762 4.312455 2.486761 0.000000 11 S 3.954188 4.464291 5.970788 5.970788 4.464291 12 O 4.969276 5.385310 7.015131 7.015131 5.385310 13 O 4.632213 5.074812 6.562055 6.562055 5.074812 14 C 3.755779 2.806557 4.706297 5.369669 4.616878 15 H 4.479375 2.768667 4.916623 5.897511 5.384463 16 H 4.399739 2.994337 5.056545 5.907826 5.266131 17 C 2.553944 4.616878 5.369669 4.706297 2.806557 18 H 2.833804 5.384463 5.897512 4.916623 2.768666 19 H 2.961146 5.266130 5.907826 5.056545 2.994338 11 12 13 14 15 11 S 0.000000 12 O 1.446557 0.000000 13 O 1.445868 2.490769 0.000000 14 C 1.780399 2.643763 2.638894 0.000000 15 H 2.430336 3.340050 2.735828 1.109254 0.000000 16 H 2.430327 2.711780 3.488930 1.109616 1.749751 17 C 1.780399 2.643763 2.638894 2.690040 3.565703 18 H 2.430336 3.340050 2.735828 3.565703 4.269004 19 H 2.430327 2.711780 3.488930 3.366914 4.370092 16 17 18 19 16 H 0.000000 17 C 3.366914 0.000000 18 H 4.370093 1.109254 0.000000 19 H 3.756399 1.109616 1.749751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226092 0.6803008 0.6043295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097966692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100879167884 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047904 -0.000009995 0.000232158 2 6 0.000047906 0.000009998 0.000232142 3 6 0.000042908 -0.000021087 -0.000060651 4 6 0.000030679 0.000009082 -0.000374713 5 6 0.000030679 -0.000009080 -0.000374733 6 6 0.000042911 0.000021088 -0.000060660 7 1 0.000003376 -0.000001873 -0.000005371 8 1 -0.000007595 -0.000003351 -0.000052815 9 1 -0.000007593 0.000003350 -0.000052824 10 1 0.000003377 0.000001873 -0.000005377 11 16 -0.000130760 -0.000000005 0.000067932 12 8 0.000547001 0.000000000 -0.000472163 13 8 -0.000774383 0.000000009 -0.000247493 14 6 0.000043231 0.000028313 0.000466200 15 1 0.000008994 -0.000038765 0.000044953 16 1 0.000009571 0.000017177 0.000076127 17 6 0.000043231 -0.000028313 0.000466199 18 1 0.000008996 0.000038768 0.000044961 19 1 0.000009569 -0.000017187 0.000076128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774383 RMS 0.000190915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022929387 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31798 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735927 -0.709941 -0.160129 2 6 0 0.735930 0.709939 -0.160125 3 6 0 1.940281 1.409436 -0.160704 4 6 0 3.148991 0.697791 -0.154799 5 6 0 3.148988 -0.697802 -0.154804 6 6 0 1.940276 -1.409443 -0.160712 7 1 0 1.945961 2.497818 -0.159933 8 1 0 4.092525 1.242388 -0.147788 9 1 0 4.092520 -1.242403 -0.147795 10 1 0 1.945951 -2.497824 -0.159947 11 16 0 -1.742448 0.000003 0.157988 12 8 0 -2.764933 0.000007 -0.865303 13 8 0 -2.144302 0.000000 1.546940 14 6 0 -0.612416 1.345559 -0.128283 15 1 0 -0.679866 2.128138 0.655065 16 1 0 -0.831122 1.887595 -1.071541 17 6 0 -0.612421 -1.345556 -0.128290 18 1 0 -0.679873 -2.128138 0.655054 19 1 0 -0.831129 -1.887586 -1.071551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437668 2.818879 2.429293 1.402660 7 H 3.428396 2.158863 1.088397 2.165042 3.414570 8 H 3.883103 3.398586 2.158756 1.089446 2.157463 9 H 3.398586 3.883103 3.415341 2.157463 1.089446 10 H 2.158863 3.428396 3.907265 3.414570 2.165042 11 S 2.597607 2.597607 3.956079 4.950851 4.950851 12 O 3.641060 3.641060 4.962055 5.997184 5.997184 13 O 3.422546 3.422546 4.646114 5.603729 5.603729 14 C 2.458480 1.490994 2.553702 3.816869 4.280677 15 H 3.274706 2.163400 2.836755 4.166763 4.827209 16 H 3.167570 2.161759 2.956168 4.254098 4.833835 17 C 1.490994 2.458480 3.755972 4.280677 3.816869 18 H 2.163400 3.274706 4.477176 4.827209 4.166763 19 H 2.161759 3.167571 4.402353 4.833835 4.254098 6 7 8 9 10 6 C 0.000000 7 H 3.907265 0.000000 8 H 3.415341 2.486763 0.000000 9 H 2.158756 4.312437 2.484791 0.000000 10 H 1.088397 4.995642 4.312437 2.486763 0.000000 11 S 3.956079 4.465928 5.973603 5.973603 4.465928 12 O 4.962055 5.378580 7.005931 7.005931 5.378580 13 O 4.646114 5.087510 6.581310 6.581310 5.087510 14 C 3.755972 2.806064 4.706113 5.369763 4.617125 15 H 4.477176 2.774139 4.919841 5.897524 5.381327 16 H 4.402353 2.985898 5.050932 5.906982 5.270203 17 C 2.553702 4.617125 5.369763 4.706113 2.806064 18 H 2.836755 5.381327 5.897524 4.919841 2.774139 19 H 2.956168 5.270203 5.906983 5.050931 2.985898 11 12 13 14 15 11 S 0.000000 12 O 1.446582 0.000000 13 O 1.445916 2.490802 0.000000 14 C 1.780293 2.643300 2.638858 0.000000 15 H 2.430046 3.344841 2.732944 1.109330 0.000000 16 H 2.430074 2.710193 3.484810 1.109672 1.749831 17 C 1.780293 2.643300 2.638858 2.691115 3.561564 18 H 2.430046 3.344841 2.732944 3.561564 4.256276 19 H 2.430074 2.710193 3.484809 3.375028 4.373799 16 17 18 19 16 H 0.000000 17 C 3.375028 0.000000 18 H 4.373799 1.109330 0.000000 19 H 3.775181 1.109672 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232232 0.6797468 0.6037919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777271750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100975459749 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044523 -0.000010238 0.000215432 2 6 0.000044522 0.000010233 0.000215450 3 6 0.000037407 -0.000020735 -0.000056719 4 6 0.000022826 0.000009036 -0.000348221 5 6 0.000022826 -0.000009034 -0.000348197 6 6 0.000037404 0.000020735 -0.000056714 7 1 0.000002930 -0.000001845 -0.000005022 8 1 -0.000008356 -0.000003333 -0.000049003 9 1 -0.000008358 0.000003334 -0.000048992 10 1 0.000002930 0.000001845 -0.000005014 11 16 -0.000119088 0.000000008 0.000063310 12 8 0.000521300 0.000000000 -0.000429981 13 8 -0.000714318 -0.000000007 -0.000243355 14 6 0.000039188 0.000025805 0.000435253 15 1 0.000008390 -0.000037882 0.000040322 16 1 0.000009146 0.000014649 0.000072943 17 6 0.000039189 -0.000025811 0.000435252 18 1 0.000008388 0.000037880 0.000040313 19 1 0.000009148 -0.000014640 0.000072943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714318 RMS 0.000177751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024780051 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56229 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736820 -0.709896 -0.154014 2 6 0 0.736823 0.709894 -0.154010 3 6 0 1.941226 1.409376 -0.162322 4 6 0 3.149948 0.697803 -0.164668 5 6 0 3.149945 -0.697814 -0.164671 6 6 0 1.941221 -1.409382 -0.162330 7 1 0 1.946866 2.497762 -0.161645 8 1 0 4.093507 1.242401 -0.164272 9 1 0 4.093502 -1.242416 -0.164278 10 1 0 1.946857 -2.497768 -0.161658 11 16 0 -1.743237 0.000003 0.158554 12 8 0 -2.754836 0.000008 -0.875530 13 8 0 -2.159854 0.000000 1.543198 14 6 0 -0.611040 1.346065 -0.115925 15 1 0 -0.677297 2.121634 0.674566 16 1 0 -0.829455 1.896947 -1.054173 17 6 0 -0.611045 -1.346062 -0.115932 18 1 0 -0.677305 -2.121636 0.674554 19 1 0 -0.829462 -1.896938 -1.054184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 H 3.428314 2.158873 1.088400 2.165009 3.414545 8 H 3.883157 3.398675 2.158749 1.089445 2.157485 9 H 3.398675 3.883157 3.415303 2.157485 1.089445 10 H 2.158873 3.428314 3.907148 3.414545 2.165009 11 S 2.598526 2.598526 3.957848 4.953247 4.953247 12 O 3.635411 3.635411 4.954592 5.988215 5.988215 13 O 3.431502 3.431502 4.659828 5.621186 5.621186 14 C 2.458690 1.490939 2.553473 3.816759 4.280751 15 H 3.271672 2.163165 2.839781 4.168862 4.827151 16 H 3.171614 2.161623 2.951236 4.250272 4.833180 17 C 1.490939 2.458690 3.756152 4.280751 3.816759 18 H 2.163165 3.271672 4.474942 4.827152 4.168862 19 H 2.161623 3.171614 4.404979 4.833179 4.250272 6 7 8 9 10 6 C 0.000000 7 H 3.907148 0.000000 8 H 3.415303 2.486765 0.000000 9 H 2.158749 4.312421 2.484817 0.000000 10 H 1.088400 4.995530 4.312421 2.486765 0.000000 11 S 3.957848 4.467459 5.976232 5.976232 4.467459 12 O 4.954592 5.371630 6.996372 6.996372 5.371630 13 O 4.659828 5.100045 6.600268 6.600267 5.100045 14 C 3.756152 2.805598 4.705937 5.369849 4.617357 15 H 4.474942 2.779740 4.923136 5.897543 5.378135 16 H 4.404979 2.977506 5.045384 5.906184 5.274278 17 C 2.553473 4.617357 5.369849 4.705937 2.805598 18 H 2.839781 5.378135 5.897543 4.923136 2.779739 19 H 2.951236 5.274278 5.906184 5.045384 2.977507 11 12 13 14 15 11 S 0.000000 12 O 1.446604 0.000000 13 O 1.445963 2.490833 0.000000 14 C 1.780194 2.642864 2.638827 0.000000 15 H 2.429777 3.349666 2.730171 1.109402 0.000000 16 H 2.429836 2.708761 3.480619 1.109723 1.749907 17 C 1.780194 2.642864 2.638827 2.692127 3.557273 18 H 2.429777 3.349666 2.730171 3.557274 4.243270 19 H 2.429836 2.708761 3.480619 3.383062 4.377288 16 17 18 19 16 H 0.000000 17 C 3.383062 0.000000 18 H 4.377288 1.109402 0.000000 19 H 3.793885 1.109723 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237914 0.6792295 0.6032898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477624379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101064908058 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041303 -0.000010490 0.000199115 2 6 0.000041304 0.000010492 0.000199103 3 6 0.000032287 -0.000020404 -0.000052776 4 6 0.000015726 0.000008963 -0.000322167 5 6 0.000015725 -0.000008961 -0.000322192 6 6 0.000032289 0.000020404 -0.000052773 7 1 0.000002517 -0.000001819 -0.000004661 8 1 -0.000009042 -0.000003318 -0.000045248 9 1 -0.000009040 0.000003317 -0.000045256 10 1 0.000002518 0.000001818 -0.000004668 11 16 -0.000108338 -0.000000010 0.000058791 12 8 0.000494813 0.000000002 -0.000388980 13 8 -0.000655612 0.000000011 -0.000238320 14 6 0.000035239 0.000023436 0.000404558 15 1 0.000007791 -0.000036937 0.000035726 16 1 0.000008746 0.000012141 0.000069728 17 6 0.000035238 -0.000023436 0.000404558 18 1 0.000007792 0.000036938 0.000035734 19 1 0.000008744 -0.000012151 0.000069727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655612 RMS 0.000164821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026888387 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80659 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737692 -0.709854 -0.147913 2 6 0 0.737695 0.709852 -0.147909 3 6 0 1.942095 1.409320 -0.163946 4 6 0 3.150773 0.697815 -0.174521 5 6 0 3.150770 -0.697826 -0.174525 6 6 0 1.942090 -1.409326 -0.163953 7 1 0 1.947698 2.497709 -0.163360 8 1 0 4.094310 1.242413 -0.180722 9 1 0 4.094305 -1.242428 -0.180729 10 1 0 1.947688 -2.497716 -0.163374 11 16 0 -1.743967 0.000003 0.159116 12 8 0 -2.744555 0.000007 -0.885649 13 8 0 -2.175309 0.000000 1.539294 14 6 0 -0.609675 1.346539 -0.103535 15 1 0 -0.674738 2.114993 0.694068 16 1 0 -0.827817 1.906254 -1.036660 17 6 0 -0.609680 -1.346536 -0.103542 18 1 0 -0.674746 -2.114994 0.694057 19 1 0 -0.827824 -1.906246 -1.036670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 H 3.428238 2.158883 1.088404 2.164979 3.414521 8 H 3.883208 3.398758 2.158742 1.089444 2.157506 9 H 3.398758 3.883208 3.415267 2.157506 1.089444 10 H 2.158883 3.428238 3.907039 3.414521 2.164979 11 S 2.599384 2.599384 3.959495 4.955475 4.955475 12 O 3.629629 3.629629 4.946889 5.978924 5.978923 13 O 3.440369 3.440369 4.673353 5.638374 5.638374 14 C 2.458886 1.490887 2.553257 3.816654 4.280819 15 H 3.268586 2.162941 2.842883 4.171016 4.827103 16 H 3.175644 2.161501 2.946352 4.246502 4.832563 17 C 1.490887 2.458886 3.756321 4.280819 3.816654 18 H 2.162941 3.268586 4.472674 4.827103 4.171016 19 H 2.161501 3.175645 4.407616 4.832563 4.246502 6 7 8 9 10 6 C 0.000000 7 H 3.907039 0.000000 8 H 3.415267 2.486767 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995425 4.312406 2.486767 0.000000 11 S 3.959495 4.468883 5.978674 5.978674 4.468883 12 O 4.946889 5.364462 6.986456 6.986456 5.364462 13 O 4.673353 5.112413 6.618925 6.618925 5.112413 14 C 3.756321 2.805160 4.705770 5.369928 4.617573 15 H 4.472675 2.785467 4.926507 5.897569 5.374887 16 H 4.407616 2.969167 5.039905 5.905430 5.278353 17 C 2.553257 4.617573 5.369928 4.705770 2.805160 18 H 2.842883 5.374887 5.897569 4.926507 2.785467 19 H 2.946352 5.278353 5.905430 5.039905 2.969167 11 12 13 14 15 11 S 0.000000 12 O 1.446621 0.000000 13 O 1.446011 2.490862 0.000000 14 C 1.780103 2.642454 2.638800 0.000000 15 H 2.429528 3.354521 2.727511 1.109471 0.000000 16 H 2.429611 2.707484 3.476361 1.109771 1.749979 17 C 1.780103 2.642455 2.638800 2.693076 3.552830 18 H 2.429528 3.354521 2.727511 3.552830 4.229988 19 H 2.429611 2.707484 3.476361 3.391009 4.380554 16 17 18 19 16 H 0.000000 17 C 3.391009 0.000000 18 H 4.380554 1.109471 0.000000 19 H 3.812501 1.109771 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243148 0.6787488 0.6028232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199022871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101147618557 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038215 -0.000010709 0.000183118 2 6 0.000038215 0.000010704 0.000183126 3 6 0.000027603 -0.000020096 -0.000048843 4 6 0.000009327 0.000008913 -0.000296615 5 6 0.000009327 -0.000008912 -0.000296595 6 6 0.000027601 0.000020095 -0.000048844 7 1 0.000002139 -0.000001794 -0.000004311 8 1 -0.000009646 -0.000003302 -0.000041582 9 1 -0.000009647 0.000003303 -0.000041575 10 1 0.000002139 0.000001794 -0.000004305 11 16 -0.000098495 0.000000010 0.000054305 12 8 0.000467542 -0.000000003 -0.000349147 13 8 -0.000598243 -0.000000007 -0.000232315 14 6 0.000031405 0.000021221 0.000374120 15 1 0.000007196 -0.000035934 0.000031200 16 1 0.000008360 0.000009686 0.000066475 17 6 0.000031405 -0.000021226 0.000374120 18 1 0.000007195 0.000035933 0.000031193 19 1 0.000008361 -0.000009678 0.000066476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598243 RMS 0.000152116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029302042 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05090 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738543 -0.709816 -0.141825 2 6 0 0.738545 0.709814 -0.141821 3 6 0 1.942888 1.409267 -0.165574 4 6 0 3.151465 0.697826 -0.184361 5 6 0 3.151462 -0.697837 -0.184364 6 6 0 1.942883 -1.409274 -0.165582 7 1 0 1.948454 2.497660 -0.165080 8 1 0 4.094935 1.242424 -0.197142 9 1 0 4.094930 -1.242439 -0.197148 10 1 0 1.948445 -2.497667 -0.165092 11 16 0 -1.744638 0.000003 0.159675 12 8 0 -2.734092 0.000008 -0.895659 13 8 0 -2.190665 0.000000 1.535227 14 6 0 -0.608320 1.346981 -0.091114 15 1 0 -0.672191 2.108215 0.713567 16 1 0 -0.826207 1.915513 -1.019006 17 6 0 -0.608326 -1.346978 -0.091122 18 1 0 -0.672199 -2.108217 0.713555 19 1 0 -0.826214 -1.915504 -1.019016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 H 3.428167 2.158893 1.088408 2.164950 3.414499 8 H 3.883255 3.398836 2.158735 1.089443 2.157526 9 H 3.398836 3.883255 3.415234 2.157526 1.089443 10 H 2.158893 3.428167 3.906938 3.414499 2.164950 11 S 2.600179 2.600179 3.961018 4.957534 4.957534 12 O 3.623715 3.623715 4.938946 5.969312 5.969312 13 O 3.449145 3.449145 4.686686 5.655289 5.655289 14 C 2.459070 1.490839 2.553055 3.816554 4.280881 15 H 3.265450 2.162728 2.846060 4.173226 4.827063 16 H 3.179660 2.161392 2.941517 4.242790 4.831985 17 C 1.490839 2.459070 3.756478 4.280881 3.816554 18 H 2.162728 3.265450 4.470374 4.827063 4.173226 19 H 2.161392 3.179660 4.410261 4.831985 4.242790 6 7 8 9 10 6 C 0.000000 7 H 3.906938 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995327 4.312392 2.486770 0.000000 11 S 3.961018 4.470200 5.980932 5.980931 4.470200 12 O 4.938946 5.357076 6.976184 6.976184 5.357076 13 O 4.686686 5.124613 6.637280 6.637280 5.124613 14 C 3.756478 2.804752 4.705612 5.370000 4.617774 15 H 4.470374 2.791321 4.929957 5.897604 5.371585 16 H 4.410261 2.960883 5.034496 5.904719 5.282426 17 C 2.553055 4.617774 5.370000 4.705612 2.804752 18 H 2.846060 5.371585 5.897604 4.929957 2.791320 19 H 2.941517 5.282425 5.904718 5.034496 2.960884 11 12 13 14 15 11 S 0.000000 12 O 1.446634 0.000000 13 O 1.446058 2.490888 0.000000 14 C 1.780018 2.642070 2.638780 0.000000 15 H 2.429300 3.359402 2.724970 1.109535 0.000000 16 H 2.429400 2.706364 3.472037 1.109814 1.750046 17 C 1.780018 2.642070 2.638780 2.693959 3.548234 18 H 2.429300 3.359402 2.724970 3.548234 4.216432 19 H 2.429400 2.706363 3.472037 3.398866 4.383593 16 17 18 19 16 H 0.000000 17 C 3.398866 0.000000 18 H 4.383593 1.109535 0.000000 19 H 3.831018 1.109814 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247945 0.6783046 0.6023920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941449611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101223690229 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035305 -0.000010971 0.000167459 2 6 0.000035305 0.000010972 0.000167451 3 6 0.000023249 -0.000019811 -0.000044909 4 6 0.000003657 0.000008803 -0.000271449 5 6 0.000003657 -0.000008801 -0.000271473 6 6 0.000023251 0.000019811 -0.000044909 7 1 0.000001794 -0.000001771 -0.000003951 8 1 -0.000010179 -0.000003287 -0.000037970 9 1 -0.000010177 0.000003287 -0.000037978 10 1 0.000001795 0.000001771 -0.000003958 11 16 -0.000089478 -0.000000010 0.000049899 12 8 0.000439469 0.000000003 -0.000310460 13 8 -0.000542168 0.000000011 -0.000225391 14 6 0.000027658 0.000019149 0.000343913 15 1 0.000006608 -0.000034869 0.000026712 16 1 0.000007994 0.000007258 0.000063191 17 6 0.000027657 -0.000019149 0.000343914 18 1 0.000006609 0.000034871 0.000026719 19 1 0.000007993 -0.000007267 0.000063191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542168 RMS 0.000139622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032096822 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29521 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739371 -0.709780 -0.135749 2 6 0 0.739374 0.709778 -0.135745 3 6 0 1.943605 1.409219 -0.167206 4 6 0 3.152025 0.697837 -0.194186 5 6 0 3.152023 -0.697847 -0.194190 6 6 0 1.943600 -1.409225 -0.167214 7 1 0 1.949137 2.497615 -0.166800 8 1 0 4.095383 1.242435 -0.213530 9 1 0 4.095378 -1.242449 -0.213538 10 1 0 1.949127 -2.497622 -0.166814 11 16 0 -1.745251 0.000003 0.160230 12 8 0 -2.723449 0.000007 -0.905558 13 8 0 -2.205919 0.000000 1.530998 14 6 0 -0.606978 1.347389 -0.078666 15 1 0 -0.669658 2.101302 0.733054 16 1 0 -0.824624 1.924717 -1.001214 17 6 0 -0.606983 -1.347386 -0.078673 18 1 0 -0.669665 -2.101303 0.733044 19 1 0 -0.824631 -1.924709 -1.001224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 H 3.428102 2.158901 1.088411 2.164924 3.414479 8 H 3.883298 3.398907 2.158729 1.089442 2.157544 9 H 3.398907 3.883298 3.415203 2.157544 1.089442 10 H 2.158901 3.428102 3.906844 3.414479 2.164924 11 S 2.600911 2.600911 3.962419 4.959425 4.959425 12 O 3.617669 3.617669 4.930764 5.959381 5.959381 13 O 3.457826 3.457826 4.699823 5.671931 5.671931 14 C 2.459239 1.490795 2.552868 3.816460 4.280937 15 H 3.262263 2.162527 2.849314 4.175494 4.827034 16 H 3.183659 2.161296 2.936733 4.239136 4.831444 17 C 1.490795 2.459239 3.756622 4.280937 3.816460 18 H 2.162527 3.262263 4.468042 4.827034 4.175494 19 H 2.161297 3.183659 4.412912 4.831445 4.239136 6 7 8 9 10 6 C 0.000000 7 H 3.906844 0.000000 8 H 3.415203 2.486772 0.000000 9 H 2.158729 4.312379 2.484883 0.000000 10 H 1.088411 4.995237 4.312379 2.486772 0.000000 11 S 3.962419 4.471411 5.983004 5.983004 4.471411 12 O 4.930764 5.349474 6.965558 6.965558 5.349473 13 O 4.699824 5.136641 6.655330 6.655330 5.136642 14 C 3.756622 2.804373 4.705465 5.370065 4.617960 15 H 4.468042 2.797300 4.933486 5.897650 5.368231 16 H 4.412912 2.952661 5.029157 5.904049 5.286493 17 C 2.552868 4.617960 5.370065 4.705465 2.804373 18 H 2.849314 5.368230 5.897649 4.933486 2.797300 19 H 2.936733 5.286493 5.904049 5.029157 2.952660 11 12 13 14 15 11 S 0.000000 12 O 1.446644 0.000000 13 O 1.446105 2.490912 0.000000 14 C 1.779940 2.641711 2.638766 0.000000 15 H 2.429092 3.364305 2.722551 1.109596 0.000000 16 H 2.429204 2.705401 3.467652 1.109852 1.750109 17 C 1.779940 2.641711 2.638766 2.694775 3.543485 18 H 2.429092 3.364306 2.722551 3.543484 4.202606 19 H 2.429204 2.705401 3.467652 3.406628 4.386400 16 17 18 19 16 H 0.000000 17 C 3.406628 0.000000 18 H 4.386400 1.109596 0.000000 19 H 3.849427 1.109852 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252316 0.6778970 0.6019962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704874985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101293215169 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032521 -0.000011194 0.000152096 2 6 0.000032521 0.000011191 0.000152101 3 6 0.000019326 -0.000019548 -0.000040998 4 6 -0.000001353 0.000008723 -0.000246733 5 6 -0.000001352 -0.000008722 -0.000246713 6 6 0.000019323 0.000019548 -0.000040999 7 1 0.000001482 -0.000001751 -0.000003603 8 1 -0.000010636 -0.000003274 -0.000034430 9 1 -0.000010638 0.000003275 -0.000034424 10 1 0.000001481 0.000001751 -0.000003597 11 16 -0.000081339 0.000000010 0.000045631 12 8 0.000410631 -0.000000003 -0.000272868 13 8 -0.000487314 -0.000000007 -0.000217631 14 6 0.000024005 0.000017226 0.000313922 15 1 0.000006027 -0.000033749 0.000022293 16 1 0.000007641 0.000004887 0.000059871 17 6 0.000024006 -0.000017231 0.000313923 18 1 0.000006025 0.000033747 0.000022286 19 1 0.000007643 -0.000004878 0.000059871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487314 RMS 0.000127334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035378623 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53952 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740177 -0.709747 -0.129685 2 6 0 0.740180 0.709745 -0.129681 3 6 0 1.944245 1.409175 -0.168841 4 6 0 3.152454 0.697846 -0.203997 5 6 0 3.152451 -0.697857 -0.204001 6 6 0 1.944240 -1.409181 -0.168848 7 1 0 1.949744 2.497574 -0.168523 8 1 0 4.095654 1.242444 -0.229891 9 1 0 4.095649 -1.242458 -0.229897 10 1 0 1.949735 -2.497581 -0.168536 11 16 0 -1.745804 0.000003 0.160781 12 8 0 -2.712628 0.000008 -0.915344 13 8 0 -2.221068 0.000000 1.526606 14 6 0 -0.605647 1.347763 -0.066192 15 1 0 -0.667138 2.094255 0.752526 16 1 0 -0.823067 1.933863 -0.983287 17 6 0 -0.605652 -1.347760 -0.066199 18 1 0 -0.667146 -2.094257 0.752514 19 1 0 -0.823074 -1.933854 -0.983298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 H 3.428042 2.158909 1.088414 2.164900 3.414461 8 H 3.883338 3.398973 2.158723 1.089441 2.157561 9 H 3.398973 3.883338 3.415175 2.157561 1.089441 10 H 2.158909 3.428042 3.906759 3.414461 2.164900 11 S 2.601580 2.601580 3.963696 4.961148 4.961148 12 O 3.611492 3.611492 4.922345 5.949133 5.949133 13 O 3.466411 3.466411 4.712764 5.688296 5.688296 14 C 2.459394 1.490754 2.552696 3.816373 4.280988 15 H 3.259027 2.162337 2.852644 4.177820 4.827018 16 H 3.187639 2.161215 2.932003 4.235540 4.830941 17 C 1.490754 2.459394 3.756754 4.280988 3.816373 18 H 2.162337 3.259028 4.465680 4.827018 4.177820 19 H 2.161215 3.187639 4.415568 4.830940 4.235540 6 7 8 9 10 6 C 0.000000 7 H 3.906759 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995155 4.312368 2.486774 0.000000 11 S 3.963695 4.472514 5.984891 5.984891 4.472514 12 O 4.922345 5.341656 6.954581 6.954581 5.341656 13 O 4.712764 5.148496 6.673074 6.673074 5.148496 14 C 3.756754 2.804026 4.705329 5.370124 4.618129 15 H 4.465679 2.803404 4.937096 5.897708 5.364824 16 H 4.415568 2.944502 5.023891 5.903421 5.290552 17 C 2.552696 4.618129 5.370124 4.705329 2.804026 18 H 2.852644 5.364824 5.897708 4.937096 2.803403 19 H 2.932003 5.290552 5.903421 5.023891 2.944502 11 12 13 14 15 11 S 0.000000 12 O 1.446649 0.000000 13 O 1.446150 2.490934 0.000000 14 C 1.779869 2.641377 2.638760 0.000000 15 H 2.428904 3.369227 2.720257 1.109653 0.000000 16 H 2.429023 2.704598 3.463206 1.109887 1.750168 17 C 1.779869 2.641377 2.638760 2.695524 3.538582 18 H 2.428904 3.369227 2.720257 3.538582 4.188512 19 H 2.429023 2.704598 3.463206 3.414289 4.388971 16 17 18 19 16 H 0.000000 17 C 3.414289 0.000000 18 H 4.388971 1.109653 0.000000 19 H 3.867718 1.109887 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256269 0.6775257 0.6016357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489321978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101356278499 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029879 -0.000011405 0.000137011 2 6 0.000029879 0.000011405 0.000137010 3 6 0.000015776 -0.000019307 -0.000037087 4 6 -0.000005699 0.000008641 -0.000222346 5 6 -0.000005699 -0.000008638 -0.000222363 6 6 0.000015778 0.000019308 -0.000037088 7 1 0.000001201 -0.000001732 -0.000003252 8 1 -0.000011026 -0.000003261 -0.000030939 9 1 -0.000011025 0.000003261 -0.000030943 10 1 0.000001202 0.000001731 -0.000003258 11 16 -0.000073933 -0.000000011 0.000041445 12 8 0.000380944 0.000000003 -0.000236428 13 8 -0.000433691 0.000000012 -0.000208891 14 6 0.000020451 0.000015469 0.000284132 15 1 0.000005453 -0.000032567 0.000017916 16 1 0.000007304 0.000002544 0.000056514 17 6 0.000020450 -0.000015468 0.000284131 18 1 0.000005454 0.000032567 0.000017923 19 1 0.000007302 -0.000002553 0.000056514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433691 RMS 0.000115236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039267692 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78383 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740961 -0.709717 -0.123630 2 6 0 0.740963 0.709715 -0.123626 3 6 0 1.944808 1.409134 -0.170478 4 6 0 3.152751 0.697855 -0.213794 5 6 0 3.152749 -0.697866 -0.213798 6 6 0 1.944803 -1.409141 -0.170486 7 1 0 1.950277 2.497537 -0.170247 8 1 0 4.095748 1.242452 -0.246222 9 1 0 4.095744 -1.242466 -0.246229 10 1 0 1.950268 -2.497543 -0.170261 11 16 0 -1.746300 0.000003 0.161328 12 8 0 -2.701629 0.000007 -0.925016 13 8 0 -2.236109 0.000000 1.522052 14 6 0 -0.604328 1.348102 -0.053695 15 1 0 -0.664636 2.087077 0.771974 16 1 0 -0.821536 1.942944 -0.965231 17 6 0 -0.604333 -1.348100 -0.053702 18 1 0 -0.664644 -2.087078 0.771963 19 1 0 -0.821543 -1.942936 -0.965241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 H 3.427987 2.158916 1.088416 2.164878 3.414445 8 H 3.883374 3.399032 2.158718 1.089441 2.157576 9 H 3.399032 3.883374 3.415150 2.157576 1.089441 10 H 2.158916 3.427987 3.906682 3.414445 2.164878 11 S 2.602185 2.602185 3.964849 4.962702 4.962702 12 O 3.605185 3.605185 4.913690 5.938569 5.938569 13 O 3.474897 3.474897 4.725504 5.704382 5.704383 14 C 2.459535 1.490717 2.552540 3.816294 4.281033 15 H 3.255743 2.162159 2.856050 4.180206 4.827015 16 H 3.191598 2.161147 2.927327 4.232004 4.830472 17 C 1.490717 2.459535 3.756874 4.281033 3.816294 18 H 2.162159 3.255743 4.463288 4.827015 4.180206 19 H 2.161147 3.191599 4.418227 4.830473 4.232004 6 7 8 9 10 6 C 0.000000 7 H 3.906682 0.000000 8 H 3.415150 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995080 4.312357 2.486776 0.000000 11 S 3.964849 4.473511 5.986593 5.986593 4.473511 12 O 4.913690 5.333626 6.943254 6.943254 5.333625 13 O 4.725504 5.160174 6.690508 6.690508 5.160174 14 C 3.756874 2.803710 4.705204 5.370176 4.618283 15 H 4.463288 2.809631 4.940786 5.897780 5.361368 16 H 4.418226 2.936413 5.018699 5.902833 5.294601 17 C 2.552540 4.618283 5.370176 4.705204 2.803710 18 H 2.856050 5.361368 5.897780 4.940786 2.809631 19 H 2.927327 5.294601 5.902833 5.018699 2.936412 11 12 13 14 15 11 S 0.000000 12 O 1.446651 0.000000 13 O 1.446195 2.490953 0.000000 14 C 1.779805 2.641067 2.638762 0.000000 15 H 2.428736 3.374163 2.718094 1.109706 0.000000 16 H 2.428857 2.703955 3.458703 1.109917 1.750221 17 C 1.779805 2.641067 2.638762 2.696202 3.533527 18 H 2.428736 3.374163 2.718094 3.533527 4.174155 19 H 2.428857 2.703955 3.458703 3.421847 4.391303 16 17 18 19 16 H 0.000000 17 C 3.421847 0.000000 18 H 4.391303 1.109706 0.000000 19 H 3.885880 1.109917 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259812 0.6771907 0.6013105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294759420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101412958117 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027371 -0.000011609 0.000122157 2 6 0.000027371 0.000011607 0.000122160 3 6 0.000012610 -0.000019092 -0.000033189 4 6 -0.000009402 0.000008564 -0.000198344 5 6 -0.000009403 -0.000008565 -0.000198325 6 6 0.000012608 0.000019092 -0.000033188 7 1 0.000000954 -0.000001714 -0.000002906 8 1 -0.000011343 -0.000003251 -0.000027510 9 1 -0.000011345 0.000003251 -0.000027506 10 1 0.000000952 0.000001715 -0.000002901 11 16 -0.000067297 0.000000011 0.000037329 12 8 0.000350459 -0.000000003 -0.000201047 13 8 -0.000381240 -0.000000010 -0.000199235 14 6 0.000016987 0.000013862 0.000254529 15 1 0.000004888 -0.000031328 0.000013607 16 1 0.000006977 0.000000263 0.000053120 17 6 0.000016987 -0.000013865 0.000254530 18 1 0.000004887 0.000031327 0.000013600 19 1 0.000006979 -0.000000255 0.000053120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381240 RMS 0.000103325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043979149 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02814 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741722 -0.709690 -0.117583 2 6 0 0.741725 0.709688 -0.117579 3 6 0 1.945295 1.409099 -0.172116 4 6 0 3.152917 0.697863 -0.223578 5 6 0 3.152914 -0.697873 -0.223582 6 6 0 1.945289 -1.409105 -0.172123 7 1 0 1.950735 2.497504 -0.171971 8 1 0 4.095666 1.242460 -0.262527 9 1 0 4.095662 -1.242474 -0.262533 10 1 0 1.950726 -2.497510 -0.171984 11 16 0 -1.746736 0.000003 0.161871 12 8 0 -2.690456 0.000008 -0.934572 13 8 0 -2.251041 0.000000 1.517336 14 6 0 -0.603021 1.348407 -0.041175 15 1 0 -0.662152 2.079768 0.791393 16 1 0 -0.820029 1.951957 -0.947049 17 6 0 -0.603026 -1.348404 -0.041183 18 1 0 -0.662159 -2.079770 0.791381 19 1 0 -0.820036 -1.951949 -0.947060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 H 3.427939 2.158923 1.088419 2.164858 3.414430 8 H 3.883406 3.399085 2.158713 1.089440 2.157589 9 H 3.399085 3.883406 3.415127 2.157589 1.089440 10 H 2.158923 3.427939 3.906612 3.414430 2.164858 11 S 2.602726 2.602726 3.965878 4.964089 4.964089 12 O 3.598748 3.598748 4.904800 5.927691 5.927691 13 O 3.483282 3.483282 4.738042 5.720188 5.720188 14 C 2.459662 1.490684 2.552400 3.816222 4.281073 15 H 3.252411 2.161994 2.859532 4.182652 4.827027 16 H 3.195535 2.161093 2.922709 4.228529 4.830039 17 C 1.490684 2.459662 3.756981 4.281073 3.816222 18 H 2.161994 3.252411 4.460868 4.827027 4.182652 19 H 2.161093 3.195535 4.420886 4.830039 4.228529 6 7 8 9 10 6 C 0.000000 7 H 3.906612 0.000000 8 H 3.415127 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995013 4.312348 2.486778 0.000000 11 S 3.965878 4.474400 5.988112 5.988112 4.474400 12 O 4.904800 5.325382 6.931579 6.931579 5.325383 13 O 4.738042 5.171673 6.707631 6.707631 5.171673 14 C 3.756981 2.803427 4.705092 5.370222 4.618421 15 H 4.460868 2.815981 4.944559 5.897867 5.357863 16 H 4.420886 2.928395 5.013583 5.902285 5.298638 17 C 2.552400 4.618421 5.370222 4.705092 2.803427 18 H 2.859532 5.357863 5.897867 4.944559 2.815981 19 H 2.922709 5.298637 5.902284 5.013583 2.928395 11 12 13 14 15 11 S 0.000000 12 O 1.446649 0.000000 13 O 1.446239 2.490971 0.000000 14 C 1.779748 2.640780 2.638774 0.000000 15 H 2.428589 3.379109 2.716063 1.109755 0.000000 16 H 2.428707 2.703472 3.454146 1.109942 1.750269 17 C 1.779748 2.640780 2.638774 2.696811 3.528320 18 H 2.428589 3.379109 2.716063 3.528320 4.159538 19 H 2.428707 2.703472 3.454146 3.429295 4.393391 16 17 18 19 16 H 0.000000 17 C 3.429295 0.000000 18 H 4.393391 1.109755 0.000000 19 H 3.903906 1.109942 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262954 0.6768920 0.6010204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121171530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101463324658 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024995 -0.000011782 0.000107533 2 6 0.000024995 0.000011783 0.000107533 3 6 0.000009822 -0.000018897 -0.000029308 4 6 -0.000012479 0.000008493 -0.000174620 5 6 -0.000012479 -0.000008490 -0.000174638 6 6 0.000009824 0.000018896 -0.000029310 7 1 0.000000734 -0.000001699 -0.000002557 8 1 -0.000011597 -0.000003241 -0.000024121 9 1 -0.000011596 0.000003241 -0.000024124 10 1 0.000000735 0.000001699 -0.000002560 11 16 -0.000061437 -0.000000011 0.000033296 12 8 0.000319182 0.000000003 -0.000166691 13 8 -0.000329906 0.000000012 -0.000188681 14 6 0.000013609 0.000012414 0.000225097 15 1 0.000004330 -0.000030028 0.000009338 16 1 0.000006666 -0.000001987 0.000049688 17 6 0.000013607 -0.000012414 0.000225093 18 1 0.000004332 0.000030028 0.000009345 19 1 0.000006664 0.000001980 0.000049688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329906 RMS 0.000091599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049806136 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27245 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742460 -0.709667 -0.111544 2 6 0 0.742463 0.709665 -0.111540 3 6 0 1.945704 1.409067 -0.173753 4 6 0 3.152951 0.697870 -0.233348 5 6 0 3.152948 -0.697880 -0.233352 6 6 0 1.945699 -1.409073 -0.173761 7 1 0 1.951118 2.497474 -0.173692 8 1 0 4.095409 1.242467 -0.278806 9 1 0 4.095404 -1.242480 -0.278813 10 1 0 1.951109 -2.497480 -0.173706 11 16 0 -1.747114 0.000003 0.162410 12 8 0 -2.679109 0.000007 -0.944009 13 8 0 -2.265861 0.000000 1.512459 14 6 0 -0.601727 1.348675 -0.028638 15 1 0 -0.659687 2.072332 0.810776 16 1 0 -0.818545 1.960896 -0.928745 17 6 0 -0.601732 -1.348673 -0.028645 18 1 0 -0.659695 -2.072333 0.810766 19 1 0 -0.818552 -1.960888 -0.928755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 H 3.427896 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399132 2.158709 1.089440 2.157601 9 H 3.399132 3.883435 3.415106 2.157601 1.089440 10 H 2.158929 3.427896 3.906551 3.414417 2.164841 11 S 2.603202 2.603202 3.966784 4.965308 4.965308 12 O 3.592182 3.592183 4.895676 5.916501 5.916500 13 O 3.491563 3.491563 4.750374 5.735711 5.735711 14 C 2.459773 1.490656 2.552276 3.816158 4.281108 15 H 3.249032 2.161841 2.863089 4.185158 4.827056 16 H 3.199447 2.161053 2.918150 4.225114 4.829640 17 C 1.490656 2.459773 3.757075 4.281108 3.816158 18 H 2.161841 3.249032 4.458422 4.827056 4.185158 19 H 2.161053 3.199447 4.423544 4.829640 4.225115 6 7 8 9 10 6 C 0.000000 7 H 3.906551 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158709 4.312340 2.484947 0.000000 10 H 1.088421 4.994955 4.312340 2.486780 0.000000 11 S 3.966784 4.475181 5.989446 5.989446 4.475182 12 O 4.895676 5.316929 6.919559 6.919559 5.316929 13 O 4.750375 5.182991 6.724441 6.724441 5.182991 14 C 3.757075 2.803177 4.704992 5.370262 4.618542 15 H 4.458422 2.822451 4.948414 5.897972 5.354311 16 H 4.423544 2.920454 5.008543 5.901773 5.302658 17 C 2.552276 4.618542 5.370262 4.704992 2.803177 18 H 2.863089 5.354311 5.897972 4.948414 2.822451 19 H 2.918150 5.302659 5.901774 5.008543 2.920454 11 12 13 14 15 11 S 0.000000 12 O 1.446644 0.000000 13 O 1.446282 2.490986 0.000000 14 C 1.779699 2.640516 2.638796 0.000000 15 H 2.428461 3.384061 2.714168 1.109799 0.000000 16 H 2.428572 2.703149 3.449538 1.109963 1.750311 17 C 1.779699 2.640516 2.638796 2.697347 3.522961 18 H 2.428461 3.384061 2.714168 3.522961 4.144665 19 H 2.428572 2.703149 3.449538 3.436631 4.395233 16 17 18 19 16 H 0.000000 17 C 3.436631 0.000000 18 H 4.395233 1.109799 0.000000 19 H 3.921784 1.109963 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265701 0.6766295 0.6007656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968576295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101507441419 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022760 -0.000011963 0.000093110 2 6 0.000022759 0.000011961 0.000093110 3 6 0.000007395 -0.000018725 -0.000025452 4 6 -0.000014928 0.000008415 -0.000151217 5 6 -0.000014927 -0.000008416 -0.000151204 6 6 0.000007392 0.000018726 -0.000025444 7 1 0.000000546 -0.000001686 -0.000002225 8 1 -0.000011784 -0.000003232 -0.000020777 9 1 -0.000011785 0.000003233 -0.000020775 10 1 0.000000544 0.000001686 -0.000002224 11 16 -0.000056259 0.000000012 0.000029251 12 8 0.000287061 -0.000000002 -0.000133373 13 8 -0.000279704 -0.000000011 -0.000177092 14 6 0.000010323 0.000011143 0.000195802 15 1 0.000003787 -0.000028672 0.000005139 16 1 0.000006356 -0.000004175 0.000046216 17 6 0.000010325 -0.000011145 0.000195804 18 1 0.000003785 0.000028670 0.000005133 19 1 0.000006357 0.000004182 0.000046216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287061 RMS 0.000080057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057202048 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51676 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743176 -0.709647 -0.105511 2 6 0 0.743179 0.709644 -0.105507 3 6 0 1.946036 1.409039 -0.175390 4 6 0 3.152854 0.697876 -0.243105 5 6 0 3.152851 -0.697886 -0.243108 6 6 0 1.946031 -1.409046 -0.175397 7 1 0 1.951427 2.497449 -0.175414 8 1 0 4.094975 1.242472 -0.295061 9 1 0 4.094971 -1.242486 -0.295067 10 1 0 1.951417 -2.497455 -0.175427 11 16 0 -1.747434 0.000003 0.162944 12 8 0 -2.667591 0.000008 -0.953328 13 8 0 -2.280566 0.000000 1.507421 14 6 0 -0.600446 1.348907 -0.016083 15 1 0 -0.657244 2.064770 0.830120 16 1 0 -0.817084 1.969758 -0.910323 17 6 0 -0.600451 -1.348905 -0.016090 18 1 0 -0.657252 -2.064772 0.830108 19 1 0 -0.817092 -1.969749 -0.910335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883459 3.399173 2.158705 1.089439 2.157612 9 H 3.399173 3.883459 3.415089 2.157612 1.089439 10 H 2.158933 3.427859 3.906498 3.414406 2.164826 11 S 2.603614 2.603614 3.967565 4.966359 4.966359 12 O 3.585490 3.585490 4.886319 5.905000 5.905000 13 O 3.499738 3.499738 4.762500 5.750950 5.750949 14 C 2.459870 1.490631 2.552168 3.816102 4.281138 15 H 3.245607 2.161700 2.866722 4.187727 4.827102 16 H 3.203333 2.161026 2.913652 4.221762 4.829274 17 C 1.490631 2.459870 3.757157 4.281138 3.816102 18 H 2.161700 3.245608 4.455951 4.827102 4.187727 19 H 2.161026 3.203333 4.426198 4.829274 4.221762 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994903 4.312332 2.486782 0.000000 11 S 3.967565 4.475856 5.990596 5.990596 4.475856 12 O 4.886319 5.308266 6.907195 6.907195 5.308266 13 O 4.762500 5.194126 6.740935 6.740935 5.194125 14 C 3.757157 2.802960 4.704906 5.370297 4.618646 15 H 4.455951 2.829040 4.952352 5.898096 5.350713 16 H 4.426199 2.912594 5.003581 5.901300 5.306662 17 C 2.552168 4.618646 5.370297 4.704906 2.802960 18 H 2.866722 5.350713 5.898096 4.952352 2.829040 19 H 2.913652 5.306662 5.901299 5.003581 2.912594 11 12 13 14 15 11 S 0.000000 12 O 1.446635 0.000000 13 O 1.446323 2.490999 0.000000 14 C 1.779656 2.640275 2.638829 0.000000 15 H 2.428353 3.389015 2.712413 1.109840 0.000000 16 H 2.428454 2.702988 3.444882 1.109980 1.750348 17 C 1.779656 2.640275 2.638829 2.697812 3.517452 18 H 2.428353 3.389015 2.712413 3.517452 4.129542 19 H 2.428454 2.702988 3.444882 3.443850 4.396826 16 17 18 19 16 H 0.000000 17 C 3.443850 0.000000 18 H 4.396826 1.109840 0.000000 19 H 3.939507 1.109980 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268059 0.6764031 0.6005458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836910597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101545364148 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020637 -0.000012090 0.000078847 2 6 0.000020637 0.000012093 0.000078844 3 6 0.000005355 -0.000018577 -0.000021597 4 6 -0.000016784 0.000008370 -0.000128043 5 6 -0.000016785 -0.000008368 -0.000128052 6 6 0.000005358 0.000018576 -0.000021613 7 1 0.000000384 -0.000001674 -0.000001886 8 1 -0.000011907 -0.000003225 -0.000017470 9 1 -0.000011906 0.000003225 -0.000017472 10 1 0.000000386 0.000001674 -0.000001886 11 16 -0.000051862 -0.000000012 0.000025366 12 8 0.000254144 0.000000004 -0.000101000 13 8 -0.000230495 0.000000011 -0.000164706 14 6 0.000007109 0.000010022 0.000166650 15 1 0.000003248 -0.000027257 0.000000978 16 1 0.000006062 -0.000006329 0.000042703 17 6 0.000007108 -0.000010022 0.000166648 18 1 0.000003249 0.000027258 0.000000986 19 1 0.000006062 0.000006320 0.000042703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254144 RMS 0.000068725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066954374 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76107 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697450 -0.732717 -0.667274 2 6 0 0.697455 0.732725 -0.667271 3 6 0 1.846406 1.414256 -0.077528 4 6 0 2.895983 0.725169 0.426634 5 6 0 2.895977 -0.725186 0.426630 6 6 0 1.846395 -1.414262 -0.077537 7 1 0 1.828393 2.504135 -0.077834 8 1 0 3.763581 1.231407 0.848714 9 1 0 3.763571 -1.231434 0.848706 10 1 0 1.828372 -2.504141 -0.077848 11 16 0 -1.775471 -0.000005 0.359259 12 8 0 -3.084206 -0.000002 -0.202251 13 8 0 -1.377210 0.000005 1.724204 14 6 0 -0.429302 1.421901 -1.023563 15 1 0 -0.543813 2.475903 -0.798348 16 1 0 -1.142253 1.089311 -1.772456 17 6 0 -0.429318 -1.421880 -1.023567 18 1 0 -0.543835 -2.475884 -0.798365 19 1 0 -1.142253 -1.089281 -1.772474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465442 0.000000 3 C 2.505472 1.460263 0.000000 4 C 2.855803 2.455648 1.353009 0.000000 5 C 2.455647 2.855805 2.435772 1.450355 0.000000 6 C 1.460262 2.505474 2.828518 2.435773 1.353009 7 H 3.479034 2.182739 1.090028 2.135172 3.438420 8 H 3.944256 3.456591 2.137035 1.089566 2.181547 9 H 3.456589 3.944258 3.396043 2.181547 1.089566 10 H 2.182739 3.479036 3.918438 3.438421 2.135172 11 S 2.775964 2.775972 3.912660 4.727885 4.727880 12 O 3.879954 3.879961 5.130946 6.056735 6.056730 13 O 3.249656 3.249657 3.954497 4.524349 4.524349 14 C 2.457415 1.368024 2.464525 3.694053 4.215510 15 H 3.442841 2.143968 2.712899 4.049426 4.855893 16 H 2.815266 2.175572 3.451152 4.612586 4.943246 17 C 1.368027 2.457415 3.757336 4.215510 3.694055 18 H 2.143970 3.442842 4.622343 4.855895 4.049428 19 H 2.175572 2.815263 4.251190 4.943243 4.612583 6 7 8 9 10 6 C 0.000000 7 H 3.918438 0.000000 8 H 3.396043 2.494651 0.000000 9 H 2.137035 4.307885 2.462841 0.000000 10 H 1.090028 5.008276 4.307885 2.494651 0.000000 11 S 3.912649 4.410170 5.695352 5.695345 4.410152 12 O 5.130936 5.515415 7.036553 7.036546 5.515397 13 O 3.954498 4.449033 5.358225 5.358225 4.449033 14 C 3.757337 2.676344 4.595865 5.303373 4.626583 15 H 4.622342 2.479374 4.776529 5.916983 5.563022 16 H 4.251193 3.701109 5.563985 6.026894 4.960767 17 C 2.464528 4.626582 5.303373 4.595867 2.676347 18 H 2.712902 5.563023 5.916986 4.776531 2.479377 19 H 3.451150 4.960764 6.026892 5.563982 3.701107 11 12 13 14 15 11 S 0.000000 12 O 1.424107 0.000000 13 O 1.421860 2.573920 0.000000 14 C 2.397120 3.121679 3.235822 0.000000 15 H 2.997859 3.597087 3.631514 1.083861 0.000000 16 H 2.476244 2.724579 3.669936 1.086166 1.797123 17 C 2.397095 3.121655 3.235816 2.843781 3.905963 18 H 2.997832 3.597059 3.631515 3.905965 4.951788 19 H 2.476242 2.724576 3.669947 2.715733 3.744007 16 17 18 19 16 H 0.000000 17 C 2.715731 0.000000 18 H 3.744006 1.083861 0.000000 19 H 2.178592 1.086168 1.797126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899275 0.6992518 0.6531761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4181488983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= -0.014230 0.000000 -0.026969 Rot= 0.999997 0.000001 0.002401 0.000000 Ang= 0.28 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) = 0.376873383709E-02 A.U. after 20 cycles NFock= 19 Conv=0.83D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161496 -0.000133244 -0.000144053 2 6 0.000163168 0.000132103 -0.000143368 3 6 -0.000012687 0.000135597 0.000078123 4 6 0.000061262 -0.000027289 0.000116922 5 6 0.000061472 0.000027075 0.000116686 6 6 -0.000013161 -0.000135306 0.000078449 7 1 0.000014232 0.000010669 0.000025015 8 1 0.000000467 -0.000009439 0.000013590 9 1 0.000000514 0.000009486 0.000013660 10 1 0.000014288 -0.000010520 0.000024916 11 16 -0.003906588 0.000000628 0.004245946 12 8 -0.000431657 -0.000000094 -0.000401108 13 8 0.000247059 -0.000000254 0.000982445 14 6 0.001473578 0.001538415 -0.002358648 15 1 0.000259215 0.000146757 -0.000378180 16 1 0.000086276 0.000108242 0.000233181 17 6 0.001475827 -0.001538192 -0.002359556 18 1 0.000259042 -0.000146250 -0.000377874 19 1 0.000086197 -0.000108382 0.000233852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245946 RMS 0.000988562 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 = 0.000004312 at pt 19 Maximum DWI gradient std dev = 0.054852181 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696136 -0.734870 -0.668851 2 6 0 0.696142 0.734878 -0.668847 3 6 0 1.847403 1.414797 -0.076503 4 6 0 2.895803 0.725949 0.427085 5 6 0 2.895797 -0.725966 0.427081 6 6 0 1.847391 -1.414802 -0.076511 7 1 0 1.829252 2.504771 -0.076420 8 1 0 3.763815 1.231059 0.849695 9 1 0 3.763806 -1.231086 0.849687 10 1 0 1.829232 -2.504776 -0.076435 11 16 0 -1.783970 -0.000003 0.368525 12 8 0 -3.086230 -0.000002 -0.203954 13 8 0 -1.376234 0.000004 1.728683 14 6 0 -0.417811 1.430190 -1.036599 15 1 0 -0.527339 2.486688 -0.821493 16 1 0 -1.147615 1.088680 -1.764283 17 6 0 -0.417823 -1.430171 -1.036606 18 1 0 -0.527361 -2.486669 -0.821505 19 1 0 -1.147620 -1.088653 -1.764295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469748 0.000000 3 C 2.509454 1.462383 0.000000 4 C 2.858951 2.457571 1.351760 0.000000 5 C 2.457570 2.858952 2.436307 1.451916 0.000000 6 C 1.462382 2.509454 2.829599 2.436307 1.351760 7 H 3.482844 2.183444 1.090125 2.134304 3.439287 8 H 3.947342 3.458726 2.136408 1.089578 2.182202 9 H 3.458725 3.947343 3.395751 2.182202 1.089578 10 H 2.183444 3.482844 3.919615 3.439287 2.134304 11 S 2.786953 2.786960 3.922573 4.736107 4.736103 12 O 3.881038 3.881045 5.134066 6.058872 6.058867 13 O 3.253141 3.253141 3.956282 4.524538 4.524538 14 C 2.462438 1.363668 2.460328 3.690306 4.215609 15 H 3.449439 2.142206 2.709864 4.046857 4.857772 16 H 2.815089 2.173614 3.453272 4.613339 4.944108 17 C 1.363669 2.462438 3.761235 4.215609 3.690306 18 H 2.142206 3.449439 4.627739 4.857771 4.046857 19 H 2.173614 2.815089 4.252771 4.944107 4.613338 6 7 8 9 10 6 C 0.000000 7 H 3.919615 0.000000 8 H 3.395750 2.494507 0.000000 9 H 2.136408 4.307760 2.462145 0.000000 10 H 1.090125 5.009547 4.307760 2.494507 0.000000 11 S 3.922563 4.418964 5.703066 5.703060 4.418948 12 O 5.134055 5.518344 7.039091 7.039084 5.518325 13 O 3.956281 4.450550 5.358005 5.358005 4.450549 14 C 3.761235 2.669449 4.591705 5.303431 4.631962 15 H 4.627739 2.471636 4.773204 5.918497 5.569852 16 H 4.252771 3.703503 5.565546 6.027952 4.962195 17 C 2.460328 4.631962 5.303430 4.591705 2.669450 18 H 2.709864 5.569852 5.918497 4.773204 2.471636 19 H 3.453271 4.962195 6.027952 5.565545 3.703501 11 12 13 14 15 11 S 0.000000 12 O 1.422538 0.000000 13 O 1.419957 2.580537 0.000000 14 C 2.426152 3.139937 3.257420 0.000000 15 H 3.029670 3.621174 3.661641 1.083723 0.000000 16 H 2.477711 2.716263 3.665828 1.085711 1.796670 17 C 2.426135 3.139918 3.257418 2.860360 3.924290 18 H 3.029645 3.621145 3.661638 3.924290 4.973357 19 H 2.477705 2.716254 3.665834 2.721531 3.749225 16 17 18 19 16 H 0.000000 17 C 2.721529 0.000000 18 H 3.749222 1.083723 0.000000 19 H 2.177333 1.085711 1.796670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745322 0.6972224 0.6516960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1101504055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000256 0.000000 -0.000268 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.318178149899E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.11D-08 Max=6.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052889 -0.000357990 -0.000336979 2 6 -0.000052949 0.000357973 -0.000336943 3 6 0.000141473 0.000160124 0.000195508 4 6 0.000024262 0.000083855 0.000163975 5 6 0.000024273 -0.000083837 0.000163994 6 6 0.000141504 -0.000160140 0.000195545 7 1 0.000020853 0.000013890 0.000035813 8 1 0.000002409 -0.000010716 0.000024768 9 1 0.000002408 0.000010719 0.000024766 10 1 0.000020855 -0.000013894 0.000035824 11 16 -0.006245797 0.000000540 0.006825381 12 8 -0.000712204 -0.000000042 -0.000608414 13 8 0.000337867 -0.000000160 0.001651867 14 6 0.002754568 0.002283172 -0.003674930 15 1 0.000407919 0.000217075 -0.000587341 16 1 0.000011357 0.000081973 0.000244872 17 6 0.002754713 -0.002283377 -0.003675264 18 1 0.000407953 -0.000217141 -0.000587372 19 1 0.000011424 -0.000082023 0.000244928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825381 RMS 0.001588960 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 = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030227473 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695170 -0.736689 -0.670351 2 6 0 0.695176 0.736696 -0.670347 3 6 0 1.848323 1.415244 -0.075617 4 6 0 2.895701 0.726576 0.427621 5 6 0 2.895695 -0.726593 0.427617 6 6 0 1.848312 -1.415249 -0.075625 7 1 0 1.830052 2.505296 -0.074963 8 1 0 3.763951 1.230744 0.850879 9 1 0 3.763941 -1.230770 0.850871 10 1 0 1.830032 -2.505301 -0.074977 11 16 0 -1.792546 -0.000003 0.377934 12 8 0 -3.088249 -0.000002 -0.205590 13 8 0 -1.375389 0.000004 1.733370 14 6 0 -0.406658 1.438096 -1.049808 15 1 0 -0.509916 2.497322 -0.846044 16 1 0 -1.151669 1.088965 -1.757613 17 6 0 -0.406669 -1.438077 -1.049816 18 1 0 -0.509936 -2.497304 -0.846058 19 1 0 -1.151673 -1.088939 -1.757626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473385 0.000000 3 C 2.512824 1.464199 0.000000 4 C 2.861647 2.459257 1.350745 0.000000 5 C 2.459257 2.861647 2.436739 1.453170 0.000000 6 C 1.464199 2.512824 2.830493 2.436739 1.350745 7 H 3.486102 2.184118 1.090205 2.133551 3.439954 8 H 3.949980 3.460577 2.135899 1.089583 2.182702 9 H 3.460576 3.949981 3.395492 2.182702 1.089583 10 H 2.184118 3.486102 3.920588 3.439954 2.133551 11 S 2.798275 2.798281 3.932500 4.744475 4.744471 12 O 3.882393 3.882400 5.137077 6.061067 6.061062 13 O 3.256964 3.256964 3.958239 4.524942 4.524942 14 C 2.467326 1.360143 2.456524 3.687089 4.215945 15 H 3.455709 2.140775 2.706611 4.044254 4.859427 16 H 2.815309 2.171884 3.454783 4.613868 4.944961 17 C 1.360143 2.467326 3.765036 4.215945 3.687089 18 H 2.140776 3.455709 4.632817 4.859427 4.044254 19 H 2.171883 2.815310 4.254417 4.944961 4.613867 6 7 8 9 10 6 C 0.000000 7 H 3.920588 0.000000 8 H 3.395492 2.494319 0.000000 9 H 2.135899 4.307584 2.461514 0.000000 10 H 1.090205 5.010596 4.307584 2.494319 0.000000 11 S 3.932491 4.427737 5.710786 5.710780 4.427722 12 O 5.137066 5.521165 7.041556 7.041549 5.521147 13 O 3.958238 4.452124 5.357829 5.357829 4.452123 14 C 3.765036 2.663101 4.587982 5.303708 4.637181 15 H 4.632817 2.463754 4.769665 5.919802 5.576391 16 H 4.254417 3.705127 5.566655 6.028979 4.963925 17 C 2.456524 4.637181 5.303708 4.587982 2.663101 18 H 2.706611 5.576391 5.919801 4.769665 2.463753 19 H 3.454782 4.963926 6.028979 5.566654 3.705125 11 12 13 14 15 11 S 0.000000 12 O 1.421037 0.000000 13 O 1.418177 2.587171 0.000000 14 C 2.455048 3.157810 3.279120 0.000000 15 H 3.062661 3.646178 3.693105 1.083578 0.000000 16 H 2.481358 2.710160 3.663721 1.085322 1.796183 17 C 2.455032 3.157792 3.279119 2.876173 3.942024 18 H 3.062639 3.646150 3.693102 3.942024 4.994626 19 H 2.481353 2.710152 3.663727 2.727995 3.755542 16 17 18 19 16 H 0.000000 17 C 2.727993 0.000000 18 H 3.755540 1.083578 0.000000 19 H 2.177904 1.085322 1.796184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593083 0.6951138 0.6502243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7981802719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.238128486626E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081045 -0.000411716 -0.000429365 2 6 -0.000081073 0.000411657 -0.000429318 3 6 0.000208468 0.000147300 0.000221164 4 6 0.000027836 0.000103859 0.000216466 5 6 0.000027852 -0.000103838 0.000216490 6 6 0.000208501 -0.000147316 0.000221203 7 1 0.000022964 0.000012953 0.000043082 8 1 0.000000788 -0.000010508 0.000036451 9 1 0.000000789 0.000010512 0.000036456 10 1 0.000022969 -0.000012955 0.000043089 11 16 -0.007667331 0.000000418 0.008436565 12 8 -0.000876125 -0.000000021 -0.000698053 13 8 0.000336791 -0.000000124 0.002127928 14 6 0.003401961 0.002601040 -0.004499535 15 1 0.000514602 0.000252976 -0.000739336 16 1 0.000007628 0.000089762 0.000217937 17 6 0.003402169 -0.002601231 -0.004499803 18 1 0.000514627 -0.000252993 -0.000739359 19 1 0.000007629 -0.000089777 0.000217938 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436565 RMS 0.001946521 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 = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016385299 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694539 -0.738191 -0.671807 2 6 0 0.694544 0.738199 -0.671803 3 6 0 1.849188 1.415580 -0.074869 4 6 0 2.895678 0.727065 0.428252 5 6 0 2.895673 -0.727082 0.428248 6 6 0 1.849176 -1.415585 -0.074876 7 1 0 1.830791 2.505693 -0.073490 8 1 0 3.763983 1.230475 0.852292 9 1 0 3.763973 -1.230501 0.852284 10 1 0 1.830771 -2.505698 -0.073505 11 16 0 -1.801186 -0.000002 0.387488 12 8 0 -3.090269 -0.000002 -0.207108 13 8 0 -1.374738 0.000004 1.738306 14 6 0 -0.395816 1.445493 -1.063223 15 1 0 -0.491718 2.507587 -0.871888 16 1 0 -1.154317 1.089976 -1.752673 17 6 0 -0.395827 -1.445475 -1.063232 18 1 0 -0.491737 -2.507569 -0.871902 19 1 0 -1.154322 -1.089949 -1.752685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476390 0.000000 3 C 2.515608 1.465735 0.000000 4 C 2.863935 2.460739 1.349935 0.000000 5 C 2.460739 2.863935 2.437059 1.454147 0.000000 6 C 1.465734 2.515608 2.831165 2.437059 1.349935 7 H 3.488816 2.184736 1.090269 2.132896 3.440428 8 H 3.952216 3.462175 2.135493 1.089580 2.183072 9 H 3.462175 3.952217 3.395256 2.183072 1.089580 10 H 2.184736 3.488817 3.921322 3.440428 2.132896 11 S 2.809924 2.809930 3.942445 4.752981 4.752977 12 O 3.884023 3.884030 5.139999 6.063322 6.063317 13 O 3.261209 3.261209 3.960449 4.525629 4.525629 14 C 2.471954 1.357336 2.453117 3.684369 4.216452 15 H 3.461548 2.139623 2.703249 4.041667 4.860849 16 H 2.815801 2.170326 3.455733 4.614174 4.945759 17 C 1.357336 2.471954 3.768633 4.216452 3.684369 18 H 2.139623 3.461548 4.637488 4.860848 4.041667 19 H 2.170326 2.815801 4.256033 4.945759 4.614173 6 7 8 9 10 6 C 0.000000 7 H 3.921322 0.000000 8 H 3.395255 2.494090 0.000000 9 H 2.135493 4.307365 2.460976 0.000000 10 H 1.090269 5.011391 4.307365 2.494090 0.000000 11 S 3.942436 4.436471 5.718498 5.718493 4.436456 12 O 5.139988 5.523875 7.043945 7.043938 5.523857 13 O 3.960448 4.453819 5.357755 5.357755 4.453818 14 C 3.768632 2.657325 4.584687 5.304146 4.642106 15 H 4.637488 2.455909 4.766004 5.920893 5.582509 16 H 4.256032 3.706047 5.567338 6.029925 4.965806 17 C 2.453117 4.642106 5.304146 4.584687 2.657325 18 H 2.703249 5.582509 5.920893 4.766004 2.455909 19 H 3.455732 4.965807 6.029925 5.567338 3.706046 11 12 13 14 15 11 S 0.000000 12 O 1.419605 0.000000 13 O 1.416533 2.593777 0.000000 14 C 2.483764 3.175289 3.300953 0.000000 15 H 3.096569 3.671839 3.725696 1.083443 0.000000 16 H 2.487324 2.706424 3.663817 1.084923 1.795673 17 C 2.483750 3.175272 3.300952 2.890968 3.958852 18 H 3.096549 3.671813 3.725694 3.958852 5.015157 19 H 2.487320 2.706415 3.663823 2.734805 3.762594 16 17 18 19 16 H 0.000000 17 C 2.734803 0.000000 18 H 3.762592 1.083444 0.000000 19 H 2.179925 1.084923 1.795674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442969 0.6929187 0.6487693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4834644334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.146328361035E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048729 -0.000396929 -0.000487265 2 6 -0.000048755 0.000396865 -0.000487224 3 6 0.000241489 0.000113956 0.000211534 4 6 0.000040113 0.000096504 0.000263961 5 6 0.000040125 -0.000096480 0.000263988 6 6 0.000241525 -0.000113972 0.000211566 7 1 0.000022648 0.000010059 0.000046218 8 1 -0.000001735 -0.000009261 0.000046631 9 1 -0.000001733 0.000009266 0.000046636 10 1 0.000022653 -0.000010060 0.000046225 11 16 -0.008398470 0.000000335 0.009317084 12 8 -0.000956224 -0.000000011 -0.000692414 13 8 0.000257498 -0.000000099 0.002441078 14 6 0.003696582 0.002621169 -0.004948255 15 1 0.000577171 0.000255153 -0.000832135 16 1 0.000020948 0.000096660 0.000166515 17 6 0.003696751 -0.002621318 -0.004948495 18 1 0.000577192 -0.000255165 -0.000832161 19 1 0.000020953 -0.000096673 0.000166515 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317084 RMS 0.002128590 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 = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011096635 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694210 -0.739428 -0.673282 2 6 0 0.694216 0.739435 -0.673277 3 6 0 1.850018 1.415808 -0.074238 4 6 0 2.895719 0.727446 0.428984 5 6 0 2.895714 -0.727463 0.428980 6 6 0 1.850007 -1.415814 -0.074246 7 1 0 1.831474 2.505970 -0.072029 8 1 0 3.763917 1.230254 0.853933 9 1 0 3.763907 -1.230280 0.853926 10 1 0 1.831454 -2.505975 -0.072043 11 16 0 -1.809866 -0.000002 0.397173 12 8 0 -3.092284 -0.000002 -0.208465 13 8 0 -1.374342 0.000003 1.743492 14 6 0 -0.385225 1.452306 -1.076846 15 1 0 -0.473011 2.517269 -0.898737 16 1 0 -1.155704 1.091425 -1.749403 17 6 0 -0.385235 -1.452289 -1.076855 18 1 0 -0.473030 -2.517252 -0.898752 19 1 0 -1.155708 -1.091399 -1.749416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478862 0.000000 3 C 2.517893 1.467041 0.000000 4 C 2.865895 2.462061 1.349284 0.000000 5 C 2.462061 2.865895 2.437277 1.454909 0.000000 6 C 1.467041 2.517894 2.831622 2.437277 1.349284 7 H 3.491057 2.185292 1.090321 2.132318 3.440742 8 H 3.954128 3.463573 2.135167 1.089570 2.183349 9 H 3.463573 3.954128 3.395032 2.183350 1.089570 10 H 2.185292 3.491057 3.921828 3.440742 2.132318 11 S 2.821882 2.821888 3.952404 4.761588 4.761585 12 O 3.885916 3.885923 5.142848 6.065617 6.065612 13 O 3.265955 3.265956 3.962972 4.526647 4.526646 14 C 2.476235 1.355081 2.450075 3.682057 4.217044 15 H 3.466887 2.138678 2.699904 4.039141 4.862039 16 H 2.816424 2.168904 3.456265 4.614313 4.946483 17 C 1.355081 2.476235 3.771947 4.217044 3.682057 18 H 2.138679 3.466888 4.641696 4.862039 4.039140 19 H 2.168904 2.816424 4.257547 4.946483 4.614312 6 7 8 9 10 6 C 0.000000 7 H 3.921828 0.000000 8 H 3.395032 2.493831 0.000000 9 H 2.135167 4.307116 2.460533 0.000000 10 H 1.090321 5.011945 4.307116 2.493831 0.000000 11 S 3.952395 4.445154 5.726186 5.726181 4.445140 12 O 5.142837 5.526473 7.046255 7.046248 5.526455 13 O 3.962971 4.455698 5.357848 5.357848 4.455696 14 C 3.771946 2.652097 4.581767 5.304662 4.646642 15 H 4.641696 2.448311 4.762334 5.921776 5.588109 16 H 4.257546 3.706447 5.567702 6.030772 4.967689 17 C 2.450075 4.646642 5.304662 4.581767 2.652096 18 H 2.699904 5.588109 5.921775 4.762333 2.448310 19 H 3.456264 4.967690 6.030772 5.567701 3.706446 11 12 13 14 15 11 S 0.000000 12 O 1.418236 0.000000 13 O 1.415011 2.600281 0.000000 14 C 2.512276 3.192406 3.322927 0.000000 15 H 3.131009 3.697799 3.759042 1.083317 0.000000 16 H 2.495382 2.704819 3.665968 1.084530 1.795197 17 C 2.512264 3.192389 3.322927 2.904595 3.974521 18 H 3.130990 3.697774 3.759041 3.974521 5.034521 19 H 2.495379 2.704811 3.665974 2.741611 3.769909 16 17 18 19 16 H 0.000000 17 C 2.741610 0.000000 18 H 3.769907 1.083317 0.000000 19 H 2.182825 1.084531 1.795197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295331 0.6906395 0.6473372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1677588024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.494334374935E-03 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016884 -0.000349986 -0.000533053 2 6 0.000016857 0.000349923 -0.000533017 3 6 0.000255204 0.000074706 0.000185824 4 6 0.000053359 0.000078847 0.000305993 5 6 0.000053369 -0.000078821 0.000306020 6 6 0.000255240 -0.000074722 0.000185851 7 1 0.000021152 0.000006567 0.000046262 8 1 -0.000004502 -0.000007572 0.000055048 9 1 -0.000004500 0.000007577 0.000055055 10 1 0.000021157 -0.000006567 0.000046268 11 16 -0.008638707 0.000000274 0.009674447 12 8 -0.000979516 -0.000000005 -0.000618349 13 8 0.000121329 -0.000000083 0.002631604 14 6 0.003761974 0.002451636 -0.005135632 15 1 0.000601913 0.000234639 -0.000875621 16 1 0.000042369 0.000097599 0.000107398 17 6 0.003762115 -0.002451754 -0.005135848 18 1 0.000601931 -0.000234648 -0.000875647 19 1 0.000042373 -0.000097610 0.000107397 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674447 RMS 0.002189442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008586881 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694180 -0.740440 -0.674840 2 6 0 0.694185 0.740447 -0.674835 3 6 0 1.850833 1.415940 -0.073708 4 6 0 2.895810 0.727743 0.429828 5 6 0 2.895805 -0.727759 0.429824 6 6 0 1.850822 -1.415945 -0.073715 7 1 0 1.832106 2.506139 -0.070598 8 1 0 3.763755 1.230079 0.855812 9 1 0 3.763745 -1.230105 0.855805 10 1 0 1.832086 -2.506144 -0.070612 11 16 0 -1.818561 -0.000002 0.406977 12 8 0 -3.094296 -0.000002 -0.209617 13 8 0 -1.374265 0.000003 1.748941 14 6 0 -0.374838 1.458472 -1.090686 15 1 0 -0.454074 2.526188 -0.926317 16 1 0 -1.155931 1.093044 -1.747754 17 6 0 -0.374848 -1.458455 -1.090696 18 1 0 -0.454092 -2.526171 -0.926333 19 1 0 -1.155936 -1.093018 -1.747766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480886 0.000000 3 C 2.519757 1.468155 0.000000 4 C 2.867582 2.463249 1.348755 0.000000 5 C 2.463249 2.867582 2.437407 1.455502 0.000000 6 C 1.468155 2.519758 2.831885 2.437407 1.348755 7 H 3.492886 2.185780 1.090364 2.131803 3.440926 8 H 3.955772 3.464806 2.134905 1.089556 2.183560 9 H 3.464806 3.955772 3.394817 2.183560 1.089556 10 H 2.185780 3.492886 3.922130 3.440926 2.131803 11 S 2.834157 2.834162 3.962373 4.770266 4.770262 12 O 3.888088 3.888095 5.145645 6.067938 6.067934 13 O 3.271304 3.271305 3.965877 4.528047 4.528046 14 C 2.480109 1.353256 2.447379 3.680091 4.217661 15 H 3.471683 2.137899 2.696700 4.036739 4.863021 16 H 2.817041 2.167582 3.456490 4.614317 4.947094 17 C 1.353257 2.480109 3.774926 4.217661 3.680091 18 H 2.137900 3.471683 4.645416 4.863021 4.036738 19 H 2.167582 2.817042 4.258873 4.947094 4.614316 6 7 8 9 10 6 C 0.000000 7 H 3.922130 0.000000 8 H 3.394817 2.493558 0.000000 9 H 2.134905 4.306852 2.460184 0.000000 10 H 1.090364 5.012283 4.306852 2.493558 0.000000 11 S 3.962365 4.453784 5.733830 5.733825 4.453770 12 O 5.145634 5.528969 7.048482 7.048475 5.528952 13 O 3.965876 4.457830 5.358173 5.358172 4.457828 14 C 3.774926 2.647411 4.579189 5.305200 4.650725 15 H 4.645416 2.441163 4.758777 5.922474 5.593132 16 H 4.258873 3.706488 5.567823 6.031481 4.969428 17 C 2.447379 4.650726 5.305200 4.579188 2.647411 18 H 2.696699 5.593132 5.922474 4.758777 2.441162 19 H 3.456490 4.969428 6.031481 5.567822 3.706487 11 12 13 14 15 11 S 0.000000 12 O 1.416929 0.000000 13 O 1.413600 2.606618 0.000000 14 C 2.540567 3.209187 3.345067 0.000000 15 H 3.165617 3.723717 3.792804 1.083196 0.000000 16 H 2.505333 2.705156 3.670052 1.084151 1.794788 17 C 2.540555 3.209171 3.345067 2.916927 3.988819 18 H 3.165600 3.723692 3.792804 3.988819 5.052359 19 H 2.505330 2.705148 3.670058 2.748085 3.777041 16 17 18 19 16 H 0.000000 17 C 2.748084 0.000000 18 H 3.777040 1.083196 0.000000 19 H 2.186062 1.084151 1.794788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150334 0.6882760 0.6459315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8521740388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.480120085967E-03 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099325 -0.000293371 -0.000579293 2 6 0.000099302 0.000293315 -0.000579257 3 6 0.000259108 0.000038574 0.000154540 4 6 0.000063085 0.000059829 0.000342605 5 6 0.000063093 -0.000059806 0.000342631 6 6 0.000259142 -0.000038590 0.000154565 7 1 0.000019188 0.000003308 0.000044236 8 1 -0.000007258 -0.000005826 0.000061903 9 1 -0.000007257 0.000005831 0.000061910 10 1 0.000019193 -0.000003309 0.000044242 11 16 -0.008533730 0.000000221 0.009660419 12 8 -0.000965944 0.000000000 -0.000497986 13 8 -0.000053258 -0.000000069 0.002730669 14 6 0.003681549 0.002169112 -0.005139574 15 1 0.000596285 0.000200442 -0.000879598 16 1 0.000065103 0.000090647 0.000048687 17 6 0.003681670 -0.002169206 -0.005139763 18 1 0.000596300 -0.000200449 -0.000879621 19 1 0.000065106 -0.000090654 0.000048686 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660419 RMS 0.002167621 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= -0.0001842401 Current lowest Hessian eigenvalue = 0.0000547057 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307933 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46556 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694460 -0.741264 -0.676550 2 6 0 0.694465 0.741271 -0.676546 3 6 0 1.851648 1.415990 -0.073266 4 6 0 2.895937 0.727974 0.430796 5 6 0 2.895931 -0.727990 0.430792 6 6 0 1.851637 -1.415996 -0.073273 7 1 0 1.832697 2.506217 -0.069210 8 1 0 3.763494 1.229947 0.857948 9 1 0 3.763484 -1.229973 0.857942 10 1 0 1.832678 -2.506223 -0.069223 11 16 0 -1.827249 -0.000001 0.416889 12 8 0 -3.096308 -0.000002 -0.210519 13 8 0 -1.374575 0.000003 1.754668 14 6 0 -0.364625 1.463938 -1.104752 15 1 0 -0.435180 2.534199 -0.954360 16 1 0 -1.155080 1.094582 -1.747681 17 6 0 -0.364635 -1.463921 -1.104762 18 1 0 -0.435198 -2.534183 -0.954376 19 1 0 -1.155084 -1.094556 -1.747693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482535 0.000000 3 C 2.521266 1.469104 0.000000 4 C 2.869037 2.464317 1.348326 0.000000 5 C 2.464316 2.869037 2.437468 1.455964 0.000000 6 C 1.469104 2.521266 2.831986 2.437468 1.348326 7 H 3.494364 2.186199 1.090399 2.131345 3.441012 8 H 3.957187 3.465892 2.134695 1.089538 2.183723 9 H 3.465892 3.957187 3.394611 2.183723 1.089538 10 H 2.186199 3.494364 3.922261 3.441012 2.131345 11 S 2.846770 2.846775 3.972351 4.778978 4.778974 12 O 3.890576 3.890582 5.148412 6.070274 6.070270 13 O 3.277378 3.277378 3.969242 4.529884 4.529883 14 C 2.483532 1.351769 2.445021 3.678425 4.218254 15 H 3.475906 2.137258 2.693752 4.034531 4.863828 16 H 2.817525 2.166328 3.456499 4.614206 4.947545 17 C 1.351770 2.483533 3.777537 4.218254 3.678425 18 H 2.137258 3.475906 4.648644 4.863828 4.034531 19 H 2.166328 2.817526 4.259929 4.947545 4.614205 6 7 8 9 10 6 C 0.000000 7 H 3.922261 0.000000 8 H 3.394611 2.493283 0.000000 9 H 2.134695 4.306584 2.459921 0.000000 10 H 1.090399 5.012440 4.306584 2.493283 0.000000 11 S 3.972343 4.462357 5.741403 5.741399 4.462344 12 O 5.148402 5.531383 7.050623 7.050616 5.531366 13 O 3.969240 4.460295 5.358789 5.358788 4.460293 14 C 3.777537 2.643278 4.576932 5.305714 4.654313 15 H 4.648643 2.434654 4.755459 5.923023 5.597544 16 H 4.259928 3.706317 5.567763 6.032006 4.970886 17 C 2.445021 4.654314 5.305714 4.576932 2.643277 18 H 2.693752 5.597544 5.923023 4.755459 2.434653 19 H 3.456498 4.970887 6.032006 5.567763 3.706317 11 12 13 14 15 11 S 0.000000 12 O 1.415681 0.000000 13 O 1.412291 2.612724 0.000000 14 C 2.568614 3.225658 3.367400 0.000000 15 H 3.200055 3.749277 3.826675 1.083076 0.000000 16 H 2.517000 2.707277 3.675966 1.083790 1.794467 17 C 2.568604 3.225642 3.367401 2.927859 4.001570 18 H 3.200039 3.749254 3.826676 4.001570 5.068382 19 H 2.516997 2.707269 3.675972 2.753923 3.783584 16 17 18 19 16 H 0.000000 17 C 2.753922 0.000000 18 H 3.783582 1.083076 0.000000 19 H 2.189138 1.083790 1.794467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008021 0.6858268 0.6445541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5373664382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.142955293194E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190050 -0.000238187 -0.000631101 2 6 0.000190027 0.000238135 -0.000631070 3 6 0.000258536 0.000010431 0.000122223 4 6 0.000067234 0.000043134 0.000374372 5 6 0.000067241 -0.000043113 0.000374397 6 6 0.000258566 -0.000010443 0.000122244 7 1 0.000017160 0.000000721 0.000040929 8 1 -0.000009959 -0.000004268 0.000067567 9 1 -0.000009959 0.000004272 0.000067573 10 1 0.000017164 -0.000000722 0.000040934 11 16 -0.008190465 0.000000180 0.009386068 12 8 -0.000930137 0.000000003 -0.000349224 13 8 -0.000250489 -0.000000060 0.002762764 14 6 0.003508894 0.001828391 -0.005015008 15 1 0.000567741 0.000159842 -0.000853453 16 1 0.000085820 0.000076588 -0.000005283 17 6 0.003508997 -0.001828464 -0.005015172 18 1 0.000567755 -0.000159846 -0.000853475 19 1 0.000085824 -0.000076594 -0.000005285 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386068 RMS 0.002090539 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532292 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70983 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695077 -0.741931 -0.678487 2 6 0 0.695082 0.741937 -0.678482 3 6 0 1.852481 1.415980 -0.072906 4 6 0 2.896083 0.728154 0.431903 5 6 0 2.896077 -0.728171 0.431899 6 6 0 1.852470 -1.415986 -0.072914 7 1 0 1.833258 2.506226 -0.067874 8 1 0 3.763123 1.229852 0.860374 9 1 0 3.763113 -1.229877 0.860367 10 1 0 1.833239 -2.506231 -0.067888 11 16 0 -1.835902 -0.000001 0.426894 12 8 0 -3.098328 -0.000002 -0.211124 13 8 0 -1.375344 0.000003 1.760693 14 6 0 -0.354569 1.468659 -1.119042 15 1 0 -0.416594 2.541194 -0.982606 16 1 0 -1.153208 1.095814 -1.749148 17 6 0 -0.354579 -1.468642 -1.119053 18 1 0 -0.416611 -2.541177 -0.982623 19 1 0 -1.153213 -1.095788 -1.749160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483868 0.000000 3 C 2.522477 1.469908 0.000000 4 C 2.870286 2.465269 1.347976 0.000000 5 C 2.465268 2.870286 2.437479 1.456325 0.000000 6 C 1.469908 2.522477 2.831966 2.437479 1.347976 7 H 3.495544 2.186550 1.090427 2.130942 3.441029 8 H 3.958399 3.466845 2.134527 1.089516 2.183852 9 H 3.466844 3.958399 3.394418 2.183852 1.089516 10 H 2.186550 3.495544 3.922262 3.441029 2.130942 11 S 2.859752 2.859757 3.982333 4.787684 4.787681 12 O 3.893431 3.893438 5.151177 6.072616 6.072611 13 O 3.284312 3.284312 3.973152 4.532215 4.532215 14 C 2.486474 1.350550 2.443000 3.677026 4.218789 15 H 3.479541 2.136735 2.691163 4.032589 4.864500 16 H 2.817761 2.165117 3.456366 4.613991 4.947787 17 C 1.350550 2.486474 3.779760 4.218789 3.677025 18 H 2.136735 3.479541 4.651393 4.864499 4.032589 19 H 2.165117 2.817762 4.260634 4.947787 4.613991 6 7 8 9 10 6 C 0.000000 7 H 3.922262 0.000000 8 H 3.394418 2.493021 0.000000 9 H 2.134527 4.306326 2.459729 0.000000 10 H 1.090427 5.012457 4.306325 2.493021 0.000000 11 S 3.982325 4.470873 5.748871 5.748867 4.470860 12 O 5.151167 5.533737 7.052670 7.052664 5.533720 13 O 3.973150 4.463176 5.359752 5.359751 4.463174 14 C 3.779759 2.639714 4.574987 5.306173 4.657379 15 H 4.651393 2.428948 4.752496 5.923468 5.601335 16 H 4.260634 3.706066 5.567574 6.032299 4.971945 17 C 2.442999 4.657380 5.306172 4.574987 2.639713 18 H 2.691163 5.601335 5.923468 4.752496 2.428948 19 H 3.456365 4.971945 6.032298 5.567574 3.706065 11 12 13 14 15 11 S 0.000000 12 O 1.414492 0.000000 13 O 1.411075 2.618537 0.000000 14 C 2.596388 3.241835 3.389957 0.000000 15 H 3.234006 3.774197 3.860381 1.082956 0.000000 16 H 2.530225 2.711055 3.683630 1.083453 1.794244 17 C 2.596378 3.241820 3.389958 2.937301 4.012636 18 H 3.233991 3.774173 3.860382 4.012636 5.082371 19 H 2.530223 2.711047 3.683636 2.758853 3.789175 16 17 18 19 16 H 0.000000 17 C 2.758852 0.000000 18 H 3.789174 1.082956 0.000000 19 H 2.191602 1.083453 1.794244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868359 0.6832903 0.6432055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2236618737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.233418471356E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283507 -0.000189275 -0.000689052 2 6 0.000283486 0.000189229 -0.000689024 3 6 0.000256521 -0.000007956 0.000090139 4 6 0.000065084 0.000029943 0.000402019 5 6 0.000065089 -0.000029924 0.000402043 6 6 0.000256548 0.000007945 0.000090156 7 1 0.000015335 -0.000001042 0.000036842 8 1 -0.000012680 -0.000003032 0.000072429 9 1 -0.000012680 0.000003036 0.000072434 10 1 0.000015339 0.000001041 0.000036847 11 16 -0.007688128 0.000000145 0.008933441 12 8 -0.000882550 0.000000006 -0.000186307 13 8 -0.000457155 -0.000000051 0.002746673 14 6 0.003279925 0.001468882 -0.004801306 15 1 0.000523277 0.000118363 -0.000805654 16 1 0.000102889 0.000057359 -0.000052280 17 6 0.003280014 -0.001468939 -0.004801446 18 1 0.000523290 -0.000118366 -0.000805673 19 1 0.000102891 -0.000057364 -0.000052282 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933441 RMS 0.001977963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030767 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95410 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696065 -0.742466 -0.680725 2 6 0 0.696070 0.742472 -0.680721 3 6 0 1.853349 1.415930 -0.072631 4 6 0 2.896231 0.728296 0.433169 5 6 0 2.896226 -0.728313 0.433165 6 6 0 1.853338 -1.415936 -0.072639 7 1 0 1.833802 2.506187 -0.066604 8 1 0 3.762624 1.229784 0.863134 9 1 0 3.762614 -1.229810 0.863127 10 1 0 1.833782 -2.506192 -0.066618 11 16 0 -1.844487 -0.000001 0.436972 12 8 0 -3.100366 -0.000002 -0.211386 13 8 0 -1.376647 0.000003 1.767041 14 6 0 -0.344667 1.472599 -1.133547 15 1 0 -0.398564 2.547100 -1.010803 16 1 0 -1.150369 1.096545 -1.752119 17 6 0 -0.344676 -1.472583 -1.133559 18 1 0 -0.398582 -2.547084 -1.010821 19 1 0 -1.150373 -1.096519 -1.752132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484938 0.000000 3 C 2.523442 1.470583 0.000000 4 C 2.871347 2.466103 1.347694 0.000000 5 C 2.466103 2.871348 2.437458 1.456609 0.000000 6 C 1.470583 2.523442 2.831867 2.437458 1.347694 7 H 3.496474 2.186838 1.090448 2.130592 3.441003 8 H 3.959426 3.467667 2.134394 1.089493 2.183956 9 H 3.467667 3.959427 3.394242 2.183956 1.089493 10 H 2.186838 3.496474 3.922176 3.441003 2.130592 11 S 2.873134 2.873139 3.992310 4.796336 4.796332 12 O 3.896719 3.896725 5.153970 6.074953 6.074948 13 O 3.292257 3.292257 3.977703 4.535098 4.535098 14 C 2.488912 1.349544 2.441317 3.675868 4.219240 15 H 3.482586 2.136319 2.689019 4.030978 4.865081 16 H 2.817652 2.163931 3.456155 4.613682 4.947777 17 C 1.349544 2.488912 3.781586 4.219240 3.675868 18 H 2.136319 3.482586 4.653694 4.865081 4.030977 19 H 2.163931 2.817652 4.260924 4.947777 4.613682 6 7 8 9 10 6 C 0.000000 7 H 3.922176 0.000000 8 H 3.394242 2.492784 0.000000 9 H 2.134394 4.306087 2.459594 0.000000 10 H 1.090448 5.012379 4.306087 2.492784 0.000000 11 S 3.992303 4.479327 5.756186 5.756181 4.479314 12 O 5.153960 5.536059 7.054615 7.054609 5.536042 13 O 3.977701 4.466564 5.361112 5.361111 4.466562 14 C 3.781585 2.636739 4.573350 5.306551 4.659910 15 H 4.653694 2.424179 4.749994 5.923856 5.604517 16 H 4.260923 3.705850 5.567297 6.032316 4.972503 17 C 2.441316 4.659910 5.306551 4.573350 2.636739 18 H 2.689019 5.604518 5.923856 4.749994 2.424178 19 H 3.456155 4.972503 6.032316 5.567297 3.705849 11 12 13 14 15 11 S 0.000000 12 O 1.413365 0.000000 13 O 1.409950 2.624001 0.000000 14 C 2.623841 3.257732 3.412761 0.000000 15 H 3.267180 3.798227 3.893683 1.082831 0.000000 16 H 2.544864 2.716388 3.692979 1.083146 1.794121 17 C 2.623832 3.257717 3.412763 2.945182 4.021918 18 H 3.267166 3.798204 3.893684 4.021918 5.094183 19 H 2.544862 2.716380 3.692985 2.762640 3.793513 16 17 18 19 16 H 0.000000 17 C 2.762639 0.000000 18 H 3.793512 1.082831 0.000000 19 H 2.193064 1.083146 1.794121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731268 0.6806656 0.6418857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9111631251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.318214962965E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375012 -0.000148223 -0.000750872 2 6 0.000374993 0.000148185 -0.000750846 3 6 0.000254797 -0.000017006 0.000057870 4 6 0.000056687 0.000020292 0.000426253 5 6 0.000056691 -0.000020277 0.000426275 6 6 0.000254820 0.000016996 0.000057885 7 1 0.000013886 -0.000002001 0.000032193 8 1 -0.000015514 -0.000002156 0.000076793 9 1 -0.000015514 0.000002158 0.000076797 10 1 0.000013889 0.000002000 0.000032196 11 16 -0.007086422 0.000000114 0.008364440 12 8 -0.000830390 0.000000008 -0.000020491 13 8 -0.000662344 -0.000000043 0.002696467 14 6 0.003019841 0.001118999 -0.004527687 15 1 0.000469157 0.000079918 -0.000743588 16 1 0.000115663 0.000035412 -0.000091139 17 6 0.003019915 -0.001119042 -0.004527801 18 1 0.000469168 -0.000079920 -0.000743603 19 1 0.000115667 -0.000035415 -0.000091142 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364440 RMS 0.001844411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19836 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697460 -0.742891 -0.683340 2 6 0 0.697465 0.742897 -0.683335 3 6 0 1.854269 1.415863 -0.072451 4 6 0 2.896361 0.728409 0.434617 5 6 0 2.896356 -0.728426 0.434613 6 6 0 1.854258 -1.415869 -0.072459 7 1 0 1.834345 2.506121 -0.065424 8 1 0 3.761970 1.229736 0.866285 9 1 0 3.761960 -1.229762 0.866279 10 1 0 1.834326 -2.506126 -0.065437 11 16 0 -1.852962 -0.000001 0.447094 12 8 0 -3.102434 -0.000002 -0.211257 13 8 0 -1.378561 0.000003 1.773736 14 6 0 -0.334922 1.475741 -1.148242 15 1 0 -0.381314 2.551886 -1.038706 16 1 0 -1.146611 1.096620 -1.756549 17 6 0 -0.334932 -1.475725 -1.148253 18 1 0 -0.381331 -2.551870 -1.038724 19 1 0 -1.146615 -1.096595 -1.756562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471141 0.000000 4 C 2.872233 2.466814 1.347467 0.000000 5 C 2.466814 2.872233 2.437424 1.456835 0.000000 6 C 1.471141 2.524205 2.831732 2.437424 1.347467 7 H 3.497199 2.187068 1.090462 2.130300 3.440958 8 H 3.960280 3.468361 2.134290 1.089470 2.184039 9 H 3.468361 3.960280 3.394088 2.184039 1.089470 10 H 2.187068 3.497199 3.922046 3.440958 2.130300 11 S 2.886939 2.886944 4.002269 4.804874 4.804871 12 O 3.900505 3.900511 5.156825 6.077276 6.077271 13 O 3.301359 3.301359 3.982996 4.538587 4.538587 14 C 2.490838 1.348711 2.439973 3.674934 4.219590 15 H 3.485053 2.135999 2.687383 4.029752 4.865618 16 H 2.817122 2.162758 3.455919 4.613287 4.947481 17 C 1.348711 2.490838 3.783018 4.219590 3.674934 18 H 2.135999 3.485053 4.655587 4.865618 4.029752 19 H 2.162759 2.817122 4.260748 4.947481 4.613286 6 7 8 9 10 6 C 0.000000 7 H 3.922046 0.000000 8 H 3.394088 2.492584 0.000000 9 H 2.134290 4.305878 2.459498 0.000000 10 H 1.090462 5.012247 4.305878 2.492584 0.000000 11 S 4.002262 4.487712 5.763284 5.763279 4.487700 12 O 5.156814 5.538385 7.056443 7.056437 5.538368 13 O 3.982994 4.470560 5.362907 5.362906 4.470557 14 C 3.783018 2.634369 4.572020 5.306834 4.661906 15 H 4.655587 2.420438 4.748039 5.924234 5.607121 16 H 4.260748 3.705765 5.566969 6.032027 4.972487 17 C 2.439973 4.661907 5.306834 4.572020 2.634368 18 H 2.687382 5.607121 5.924234 4.748039 2.420437 19 H 3.455919 4.972487 6.032027 5.566969 3.705765 11 12 13 14 15 11 S 0.000000 12 O 1.412305 0.000000 13 O 1.408913 2.629056 0.000000 14 C 2.650916 3.273359 3.435832 0.000000 15 H 3.299315 3.821165 3.926377 1.082700 0.000000 16 H 2.560772 2.723188 3.703955 1.082870 1.794095 17 C 2.650908 3.273345 3.435834 2.951466 4.029367 18 H 3.299302 3.821143 3.926379 4.029367 5.103756 19 H 2.560770 2.723180 3.703961 2.765106 3.796369 16 17 18 19 16 H 0.000000 17 C 2.765105 0.000000 18 H 3.796368 1.082700 0.000000 19 H 2.193215 1.082871 1.794095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596641 0.6779535 0.6405937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5998308980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.396744562107E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460074 -0.000114963 -0.000812699 2 6 0.000460058 0.000114931 -0.000812678 3 6 0.000254300 -0.000018516 0.000024405 4 6 0.000042567 0.000013783 0.000447599 5 6 0.000042570 -0.000013770 0.000447616 6 6 0.000254319 0.000018507 0.000024417 7 1 0.000012954 -0.000002306 0.000026992 8 1 -0.000018543 -0.000001617 0.000080827 9 1 -0.000018543 0.000001619 0.000080832 10 1 0.000012957 0.000002306 0.000026995 11 16 -0.006431276 0.000000089 0.007726738 12 8 -0.000778187 0.000000009 0.000139527 13 8 -0.000857216 -0.000000037 0.002622429 14 6 0.002747094 0.000799120 -0.004216461 15 1 0.000410810 0.000046975 -0.000673582 16 1 0.000124041 0.000013188 -0.000121402 17 6 0.002747161 -0.000799153 -0.004216557 18 1 0.000410819 -0.000046976 -0.000673596 19 1 0.000124043 -0.000013191 -0.000121403 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726738 RMS 0.001700678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332103 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44262 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699295 -0.743224 -0.686398 2 6 0 0.699300 0.743230 -0.686393 3 6 0 1.855260 1.415797 -0.072388 4 6 0 2.896450 0.728501 0.436271 5 6 0 2.896444 -0.728518 0.436268 6 6 0 1.855249 -1.415803 -0.072395 7 1 0 1.834915 2.506048 -0.064373 8 1 0 3.761126 1.229700 0.869893 9 1 0 3.761117 -1.229725 0.869887 10 1 0 1.834896 -2.506053 -0.064387 11 16 0 -1.861282 -0.000001 0.457225 12 8 0 -3.104546 -0.000002 -0.210694 13 8 0 -1.381159 0.000003 1.780800 14 6 0 -0.325348 1.478087 -1.163083 15 1 0 -0.365024 2.555565 -1.066084 16 1 0 -1.141996 1.095940 -1.762364 17 6 0 -0.325357 -1.478071 -1.163095 18 1 0 -0.365040 -2.555549 -1.066103 19 1 0 -1.142000 -1.095914 -1.762377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872951 2.467399 1.347288 0.000000 5 C 2.467399 2.872952 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831601 2.437392 1.347288 7 H 3.497758 2.187249 1.090470 2.130064 3.440916 8 H 3.960970 3.468928 2.134210 1.089447 2.184107 9 H 3.468928 3.960970 3.393960 2.184107 1.089447 10 H 2.187249 3.497758 3.921912 3.440916 2.130064 11 S 2.901173 2.901178 4.012189 4.813228 4.813225 12 O 3.904853 3.904859 5.159776 6.079575 6.079570 13 O 3.311757 3.311757 3.989133 4.542731 4.542730 14 C 2.492257 1.348018 2.438965 3.674207 4.219831 15 H 3.486968 2.135769 2.686292 4.028951 4.866152 16 H 2.816128 2.161594 3.455701 4.612814 4.946880 17 C 1.348018 2.492257 3.784073 4.219831 3.674207 18 H 2.135769 3.486968 4.657123 4.866152 4.028951 19 H 2.161594 2.816129 4.260086 4.946880 4.612814 6 7 8 9 10 6 C 0.000000 7 H 3.921912 0.000000 8 H 3.393960 2.492431 0.000000 9 H 2.134210 4.305705 2.459425 0.000000 10 H 1.090470 5.012101 4.305705 2.492431 0.000000 11 S 4.012181 4.496022 5.770090 5.770085 4.496010 12 O 5.159766 5.540755 7.058137 7.058130 5.540738 13 O 3.989132 4.475272 5.365166 5.365165 4.475269 14 C 3.784073 2.632604 4.570992 5.307016 4.663386 15 H 4.657123 2.417769 4.746688 5.924647 5.609191 16 H 4.260085 3.705884 5.566622 6.031416 4.971858 17 C 2.438965 4.663386 5.307016 4.570992 2.632604 18 H 2.686292 5.609191 5.924647 4.746688 2.417769 19 H 3.455701 4.971858 6.031416 5.566622 3.705883 11 12 13 14 15 11 S 0.000000 12 O 1.411319 0.000000 13 O 1.407966 2.633649 0.000000 14 C 2.677543 3.288728 3.459178 0.000000 15 H 3.330192 3.842863 3.958305 1.082562 0.000000 16 H 2.577796 2.731368 3.716488 1.082630 1.794156 17 C 2.677535 3.288714 3.459181 2.956159 4.034997 18 H 3.330179 3.842842 3.958307 4.034997 5.111114 19 H 2.577794 2.731360 3.716494 2.766145 3.797607 16 17 18 19 16 H 0.000000 17 C 2.766144 0.000000 18 H 3.797606 1.082562 0.000000 19 H 2.191854 1.082630 1.794156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464346 0.6751576 0.6393282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2895473960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.468837851918E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534579 -0.000088704 -0.000869989 2 6 0.000534564 0.000088677 -0.000869968 3 6 0.000255315 -0.000014964 -0.000011251 4 6 0.000023663 0.000009715 0.000466331 5 6 0.000023665 -0.000009706 0.000466346 6 6 0.000255331 0.000014957 -0.000011242 7 1 0.000012645 -0.000002145 0.000021154 8 1 -0.000021792 -0.000001357 0.000084565 9 1 -0.000021792 0.000001360 0.000084568 10 1 0.000012648 0.000002144 0.000021156 11 16 -0.005758328 0.000000070 0.007057741 12 8 -0.000728703 0.000000010 0.000286978 13 8 -0.001034710 -0.000000032 0.002532140 14 6 0.002475456 0.000523010 -0.003885311 15 1 0.000352716 0.000020765 -0.000600796 16 1 0.000128252 -0.000007123 -0.000143113 17 6 0.002475512 -0.000523034 -0.003885386 18 1 0.000352724 -0.000020765 -0.000600807 19 1 0.000128255 0.000007121 -0.000143115 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057741 RMS 0.001554795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68687 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701592 -0.743481 -0.689957 2 6 0 0.701597 0.743487 -0.689952 3 6 0 1.856343 1.415749 -0.072472 4 6 0 2.896471 0.728578 0.438158 5 6 0 2.896465 -0.728594 0.438154 6 6 0 1.856332 -1.415755 -0.072480 7 1 0 1.835544 2.505984 -0.063513 8 1 0 3.760054 1.229668 0.874024 9 1 0 3.760044 -1.229693 0.874018 10 1 0 1.835525 -2.505990 -0.063526 11 16 0 -1.869393 -0.000001 0.467320 12 8 0 -3.106714 -0.000002 -0.209659 13 8 0 -1.384508 0.000003 1.788248 14 6 0 -0.315959 1.479672 -1.178013 15 1 0 -0.349818 2.558195 -1.092730 16 1 0 -1.136601 1.094469 -1.769458 17 6 0 -0.315968 -1.479656 -1.178026 18 1 0 -0.349835 -2.558179 -1.092750 19 1 0 -1.136605 -1.094443 -1.769471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831504 2.437376 1.347150 7 H 3.498186 2.187386 1.090471 2.129886 3.440890 8 H 3.961507 3.469373 2.134150 1.089425 2.184161 9 H 3.469373 3.961508 3.393860 2.184161 1.089425 10 H 2.187386 3.498186 3.921804 3.440890 2.129886 11 S 2.915822 2.915826 4.022043 4.821321 4.821318 12 O 3.909814 3.909820 5.162859 6.081836 6.081831 13 O 3.323564 3.323563 3.996214 4.547564 4.547564 14 C 2.493195 1.347439 2.438279 3.673671 4.219965 15 H 3.488374 2.135619 2.685751 4.028586 4.866718 16 H 2.814665 2.160439 3.455531 4.612279 4.945982 17 C 1.347439 2.493195 3.784779 4.219965 3.673670 18 H 2.135619 3.488374 4.658357 4.866718 4.028586 19 H 2.160439 2.814665 4.258945 4.945982 4.612278 6 7 8 9 10 6 C 0.000000 7 H 3.921804 0.000000 8 H 3.393860 2.492328 0.000000 9 H 2.134150 4.305572 2.459360 0.000000 10 H 1.090471 5.011974 4.305572 2.492328 0.000000 11 S 4.022036 4.504254 5.776519 5.776514 4.504242 12 O 5.162849 5.543216 7.059672 7.059665 5.543199 13 O 3.996213 4.480814 5.367904 5.367903 4.480812 14 C 3.784779 2.631424 4.570256 5.307099 4.664383 15 H 4.658356 2.416158 4.745962 5.925130 5.610789 16 H 4.258945 3.706248 5.566283 6.030492 4.970618 17 C 2.438278 4.664383 5.307099 4.570256 2.631424 18 H 2.685750 5.610789 5.925130 4.745962 2.416158 19 H 3.455531 4.970618 6.030492 5.566283 3.706247 11 12 13 14 15 11 S 0.000000 12 O 1.410412 0.000000 13 O 1.407112 2.637731 0.000000 14 C 2.703648 3.303856 3.482804 0.000000 15 H 3.359647 3.863245 3.989356 1.082419 0.000000 16 H 2.595770 2.740837 3.730494 1.082424 1.794291 17 C 2.703641 3.303843 3.482807 2.959329 4.038893 18 H 3.359635 3.863224 3.989359 4.038893 5.116373 19 H 2.595769 2.740829 3.730500 2.765747 3.797206 16 17 18 19 16 H 0.000000 17 C 2.765746 0.000000 18 H 3.797205 1.082419 0.000000 19 H 2.188912 1.082425 1.794291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334224 0.6722848 0.6380868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9801305457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.534630014147E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595087 -0.000068322 -0.000918408 2 6 0.000595075 0.000068301 -0.000918395 3 6 0.000257697 -0.000008925 -0.000049477 4 6 0.000001169 0.000007439 0.000482358 5 6 0.000001170 -0.000007432 0.000482371 6 6 0.000257710 0.000008920 -0.000049472 7 1 0.000013016 -0.000001713 0.000014607 8 1 -0.000025226 -0.000001299 0.000087897 9 1 -0.000025226 0.000001301 0.000087900 10 1 0.000013018 0.000001713 0.000014610 11 16 -0.005095221 0.000000055 0.006386873 12 8 -0.000683213 0.000000011 0.000416915 13 8 -0.001189555 -0.000000029 0.002431051 14 6 0.002215118 0.000298479 -0.003548391 15 1 0.000298277 0.000001492 -0.000529234 16 1 0.000128825 -0.000023814 -0.000156755 17 6 0.002215168 -0.000298496 -0.003548453 18 1 0.000298284 -0.000001491 -0.000529243 19 1 0.000128827 0.000023812 -0.000156755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386873 RMS 0.001412603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632350 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93111 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704356 -0.743677 -0.694055 2 6 0 0.704361 0.743683 -0.694050 3 6 0 1.857536 1.415728 -0.072744 4 6 0 2.896397 0.728644 0.440300 5 6 0 2.896391 -0.728660 0.440296 6 6 0 1.857525 -1.415733 -0.072752 7 1 0 1.836275 2.505942 -0.062925 8 1 0 3.758710 1.229635 0.878738 9 1 0 3.758700 -1.229660 0.878732 10 1 0 1.836256 -2.505947 -0.062938 11 16 0 -1.877243 -0.000001 0.477330 12 8 0 -3.108952 -0.000002 -0.208123 13 8 0 -1.388661 0.000002 1.796088 14 6 0 -0.306766 1.480563 -1.192963 15 1 0 -0.335753 2.559878 -1.118467 16 1 0 -1.130522 1.092245 -1.777691 17 6 0 -0.306774 -1.480547 -1.192975 18 1 0 -0.335769 -2.559862 -1.118486 19 1 0 -1.130526 -1.092220 -1.777704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468196 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 H 3.498512 2.187488 1.090465 2.129761 3.440890 8 H 3.961907 3.469705 2.134107 1.089405 2.184203 9 H 3.469705 3.961908 3.393790 2.184203 1.089405 10 H 2.187488 3.498512 3.921745 3.440890 2.129761 11 S 2.930845 2.930849 4.031804 4.829072 4.829068 12 O 3.915419 3.915425 5.166103 6.084044 6.084040 13 O 3.336854 3.336854 4.004324 4.553109 4.553108 14 C 2.493696 1.346954 2.437887 3.673306 4.220002 15 H 3.489330 2.135540 2.685727 4.028642 4.867338 16 H 2.812766 2.159298 3.455426 4.611698 4.944814 17 C 1.346954 2.493696 3.785176 4.220002 3.673306 18 H 2.135540 3.489330 4.659343 4.867338 4.028642 19 H 2.159298 2.812766 4.257370 4.944814 4.611698 6 7 8 9 10 6 C 0.000000 7 H 3.921745 0.000000 8 H 3.393790 2.492277 0.000000 9 H 2.134107 4.305480 2.459294 0.000000 10 H 1.090465 5.011889 4.305480 2.492277 0.000000 11 S 4.031797 4.512409 5.782482 5.782477 4.512398 12 O 5.166093 5.545819 7.061023 7.061017 5.545802 13 O 4.004322 4.487301 5.371122 5.371121 4.487299 14 C 3.785176 2.630781 4.569792 5.307093 4.664950 15 H 4.659342 2.415529 4.745840 5.925702 5.611982 16 H 4.257370 3.706864 5.565975 6.029288 4.968816 17 C 2.437887 4.664951 5.307093 4.569792 2.630781 18 H 2.685727 5.611983 5.925702 4.745840 2.415529 19 H 3.455426 4.968816 6.029288 5.565975 3.706864 11 12 13 14 15 11 S 0.000000 12 O 1.409593 0.000000 13 O 1.406355 2.641262 0.000000 14 C 2.729166 3.318770 3.506706 0.000000 15 H 3.387586 3.882312 4.019479 1.082271 0.000000 16 H 2.614521 2.751497 3.745869 1.082253 1.794486 17 C 2.729159 3.318757 3.506709 2.961110 4.041216 18 H 3.387575 3.882292 4.019482 4.041216 5.119740 19 H 2.614519 2.751490 3.745875 2.764004 3.795270 16 17 18 19 16 H 0.000000 17 C 2.764003 0.000000 18 H 3.795270 1.082271 0.000000 19 H 2.184465 1.082253 1.794486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206080 0.6693453 0.6368667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6713456002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.594456108894E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639381 -0.000052695 -0.000954577 2 6 0.000639369 0.000052678 -0.000954563 3 6 0.000261002 -0.000002611 -0.000089716 4 6 -0.000023535 0.000006373 0.000495196 5 6 -0.000023534 -0.000006368 0.000495206 6 6 0.000261014 0.000002606 -0.000089713 7 1 0.000014047 -0.000001181 0.000007404 8 1 -0.000028751 -0.000001368 0.000090624 9 1 -0.000028752 0.000001370 0.000090627 10 1 0.000014048 0.000001181 0.000007406 11 16 -0.004462901 0.000000042 0.005736909 12 8 -0.000641908 0.000000011 0.000526028 13 8 -0.001318238 -0.000000025 0.002323045 14 6 0.001973236 0.000127781 -0.003216904 15 1 0.000249757 -0.000011396 -0.000461750 16 1 0.000126360 -0.000035862 -0.000163255 17 6 0.001973278 -0.000127794 -0.003216953 18 1 0.000249763 0.000011396 -0.000461757 19 1 0.000126362 0.000035861 -0.000163256 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736909 RMS 0.001278139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245629 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17535 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707575 -0.743823 -0.698711 2 6 0 0.707580 0.743830 -0.698706 3 6 0 1.858855 1.415737 -0.073248 4 6 0 2.896201 0.728702 0.442716 5 6 0 2.896196 -0.728718 0.442713 6 6 0 1.858845 -1.415743 -0.073255 7 1 0 1.837156 2.505926 -0.062705 8 1 0 3.757054 1.229598 0.884081 9 1 0 3.757044 -1.229623 0.884076 10 1 0 1.837137 -2.505931 -0.062718 11 16 0 -1.884783 -0.000001 0.487210 12 8 0 -3.111268 -0.000002 -0.206072 13 8 0 -1.393656 0.000002 1.804320 14 6 0 -0.297774 1.480859 -1.207854 15 1 0 -0.322809 2.560755 -1.143156 16 1 0 -1.123867 1.089379 -1.786892 17 6 0 -0.297783 -1.480843 -1.207867 18 1 0 -0.322824 -2.560739 -1.143176 19 1 0 -1.123871 -1.089354 -1.786905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457420 0.000000 6 C 1.472444 2.525936 2.831480 2.437412 1.346968 7 H 3.498761 2.187561 1.090455 2.129683 3.440920 8 H 3.962189 3.469939 2.134077 1.089388 2.184236 9 H 3.469939 3.962189 3.393747 2.184236 1.089388 10 H 2.187561 3.498761 3.921743 3.440920 2.129683 11 S 2.946184 2.946188 4.041442 4.836403 4.836400 12 O 3.921674 3.921680 5.169534 6.086183 6.086178 13 O 3.351659 3.351658 4.013527 4.559369 4.559368 14 C 2.493826 1.346544 2.437750 3.673092 4.219958 15 H 3.489908 2.135522 2.686155 4.029073 4.868018 16 H 2.810507 2.158182 3.455390 4.611094 4.943432 17 C 1.346544 2.493826 3.785317 4.219958 3.673092 18 H 2.135522 3.489908 4.660132 4.868018 4.029073 19 H 2.158183 2.810507 4.255439 4.943432 4.611094 6 7 8 9 10 6 C 0.000000 7 H 3.921743 0.000000 8 H 3.393747 2.492272 0.000000 9 H 2.134077 4.305425 2.459221 0.000000 10 H 1.090455 5.011857 4.305425 2.492272 0.000000 11 S 4.041435 4.520498 5.787896 5.787891 4.520487 12 O 5.169524 5.548615 7.062166 7.062159 5.548598 13 O 4.013525 4.494839 5.374807 5.374806 4.494837 14 C 3.785317 2.630600 4.569569 5.307018 4.665156 15 H 4.660132 2.415746 4.746256 5.926367 5.612844 16 H 4.255439 3.707706 5.565712 6.027863 4.966546 17 C 2.437750 4.665156 5.307018 4.569568 2.630600 18 H 2.686155 5.612844 5.926367 4.746256 2.415746 19 H 3.455390 4.966546 6.027863 5.565711 3.707706 11 12 13 14 15 11 S 0.000000 12 O 1.408867 0.000000 13 O 1.405698 2.644214 0.000000 14 C 2.754048 3.333506 3.530876 0.000000 15 H 3.413990 3.900142 4.048677 1.082122 0.000000 16 H 2.633872 2.763242 3.762490 1.082114 1.794724 17 C 2.754042 3.333494 3.530880 2.961702 4.042193 18 H 3.413979 3.900122 4.048680 4.042193 5.121494 19 H 2.633871 2.763235 3.762497 2.761110 3.792019 16 17 18 19 16 H 0.000000 17 C 2.761110 0.000000 18 H 3.792018 1.082122 0.000000 19 H 2.178733 1.082114 1.794724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079687 0.6663516 0.6356638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3629154709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.648766345438E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666761 -0.000040811 -0.000976492 2 6 0.000666750 0.000040798 -0.000976479 3 6 0.000264594 0.000002431 -0.000130477 4 6 -0.000048975 0.000006097 0.000504027 5 6 -0.000048974 -0.000006093 0.000504034 6 6 0.000264603 -0.000002434 -0.000130474 7 1 0.000015621 -0.000000676 -0.000000220 8 1 -0.000032233 -0.000001505 0.000092514 9 1 -0.000032233 0.000001506 0.000092516 10 1 0.000015622 0.000000676 -0.000000219 11 16 -0.003876432 0.000000030 0.005124757 12 8 -0.000604212 0.000000011 0.000612525 13 8 -0.001418967 -0.000000022 0.002210841 14 6 0.001754103 0.000008171 -0.002899415 15 1 0.000208319 -0.000018915 -0.000400128 16 1 0.000121594 -0.000042986 -0.000163862 17 6 0.001754137 -0.000008180 -0.002899451 18 1 0.000208325 0.000018915 -0.000400133 19 1 0.000121597 0.000042984 -0.000163863 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124757 RMS 0.001153939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854960 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41960 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711219 -0.743932 -0.703922 2 6 0 0.711224 0.743938 -0.703917 3 6 0 1.860315 1.415776 -0.074024 4 6 0 2.895861 0.728754 0.445418 5 6 0 2.895856 -0.728771 0.445414 6 6 0 1.860304 -1.415782 -0.074031 7 1 0 1.838238 2.505938 -0.062949 8 1 0 3.755052 1.229558 0.890077 9 1 0 3.755043 -1.229582 0.890072 10 1 0 1.838219 -2.505943 -0.062962 11 16 0 -1.891972 -0.000001 0.496916 12 8 0 -3.113666 -0.000002 -0.203508 13 8 0 -1.399507 0.000002 1.812932 14 6 0 -0.288982 1.480682 -1.222614 15 1 0 -0.310902 2.560988 -1.166708 16 1 0 -1.116754 1.086036 -1.796875 17 6 0 -0.288990 -1.480666 -1.222627 18 1 0 -0.310917 -2.560972 -1.166728 19 1 0 -1.116758 -1.086011 -1.796888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 H 3.498953 2.187611 1.090442 2.129644 3.440977 8 H 3.962376 3.470092 2.134057 1.089374 2.184260 9 H 3.470092 3.962376 3.393729 2.184260 1.089374 10 H 2.187611 3.498953 3.921797 3.440977 2.129644 11 S 2.961765 2.961769 4.050932 4.843252 4.843249 12 O 3.928560 3.928566 5.173169 6.088235 6.088231 13 O 3.367960 3.367960 4.023860 4.566329 4.566328 14 C 2.493662 1.346198 2.437816 3.673003 4.219857 15 H 3.490186 2.135552 2.686941 4.029809 4.868751 16 H 2.807991 2.157102 3.455414 4.610489 4.941905 17 C 1.346198 2.493662 3.785258 4.219857 3.673003 18 H 2.135553 3.490186 4.660770 4.868752 4.029808 19 H 2.157102 2.807991 4.253253 4.941904 4.610489 6 7 8 9 10 6 C 0.000000 7 H 3.921797 0.000000 8 H 3.393729 2.492305 0.000000 9 H 2.134057 4.305403 2.459140 0.000000 10 H 1.090442 5.011881 4.305403 2.492305 0.000000 11 S 4.050925 4.528537 5.792692 5.792687 4.528525 12 O 5.173159 5.551652 7.063076 7.063069 5.551636 13 O 4.023859 4.503513 5.378936 5.378934 4.503511 14 C 3.785257 2.630786 4.569545 5.306893 4.665078 15 H 4.660769 2.416633 4.747110 5.927113 5.613445 16 H 4.253253 3.708719 5.565502 6.026290 4.963933 17 C 2.437816 4.665079 5.306893 4.569545 2.630786 18 H 2.686941 5.613445 5.927113 4.747110 2.416633 19 H 3.455413 4.963933 6.026290 5.565501 3.708719 11 12 13 14 15 11 S 0.000000 12 O 1.408236 0.000000 13 O 1.405140 2.646577 0.000000 14 C 2.778269 3.348110 3.555308 0.000000 15 H 3.438908 3.916875 4.077004 1.081974 0.000000 16 H 2.653661 2.775960 3.780228 1.082002 1.794991 17 C 2.778264 3.348098 3.555311 2.961348 4.042100 18 H 3.438899 3.916856 4.077008 4.042100 5.121960 19 H 2.653660 2.775953 3.780234 2.757338 3.787760 16 17 18 19 16 H 0.000000 17 C 2.757338 0.000000 18 H 3.787760 1.081974 0.000000 19 H 2.172047 1.082002 1.794991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954807 0.6633179 0.6344736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0545571206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.698062002880E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678097 -0.000031800 -0.000983625 2 6 0.000678089 0.000031791 -0.000983617 3 6 0.000267743 0.000005418 -0.000169555 4 6 -0.000073676 0.000006321 0.000507889 5 6 -0.000073675 -0.000006318 0.000507895 6 6 0.000267751 -0.000005420 -0.000169555 7 1 0.000017545 -0.000000281 -0.000007864 8 1 -0.000035505 -0.000001666 0.000093348 9 1 -0.000035506 0.000001667 0.000093349 10 1 0.000017546 0.000000281 -0.000007864 11 16 -0.003345625 0.000000022 0.004561957 12 8 -0.000569132 0.000000011 0.000675950 13 8 -0.001491514 -0.000000019 0.002096413 14 6 0.001559534 -0.000067029 -0.002602087 15 1 0.000174149 -0.000022280 -0.000345245 16 1 0.000115232 -0.000045592 -0.000160012 17 6 0.001559563 0.000067022 -0.002602114 18 1 0.000174153 0.000022280 -0.000345249 19 1 0.000115233 0.000045591 -0.000160013 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561957 RMS 0.001041316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483912 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66384 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715243 -0.744012 -0.709663 2 6 0 0.715247 0.744018 -0.709658 3 6 0 1.861921 1.415837 -0.075104 4 6 0 2.895359 0.728802 0.448403 5 6 0 2.895353 -0.728818 0.448399 6 6 0 1.861911 -1.415843 -0.075112 7 1 0 1.839564 2.505975 -0.063741 8 1 0 3.752685 1.229514 0.896722 9 1 0 3.752675 -1.229539 0.896716 10 1 0 1.839545 -2.505980 -0.063754 11 16 0 -1.898787 0.000000 0.506418 12 8 0 -3.116145 -0.000002 -0.200452 13 8 0 -1.406206 0.000002 1.821902 14 6 0 -0.280379 1.480164 -1.237175 15 1 0 -0.299901 2.560747 -1.189074 16 1 0 -1.109296 1.082409 -1.807456 17 6 0 -0.280387 -1.480148 -1.237188 18 1 0 -0.299916 -2.560731 -1.189095 19 1 0 -1.109300 -1.082384 -1.807469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437536 1.346875 7 H 3.499104 2.187644 1.090426 2.129633 3.441055 8 H 3.962490 3.470185 2.134045 1.089362 2.184279 9 H 3.470185 3.962491 3.393730 2.184279 1.089362 10 H 2.187644 3.499104 3.921898 3.441055 2.129633 11 S 2.977508 2.977512 4.060257 4.849572 4.849569 12 O 3.936036 3.936042 5.177012 6.090184 6.090180 13 O 3.385694 3.385694 4.035329 4.573960 4.573959 14 C 2.493288 1.345903 2.438031 3.673013 4.219720 15 H 3.490241 2.135620 2.687978 4.030762 4.869518 16 H 2.805335 2.156068 3.455481 4.609902 4.940308 17 C 1.345903 2.493289 3.785056 4.219719 3.673013 18 H 2.135620 3.490242 4.661289 4.869518 4.030762 19 H 2.156068 2.805335 4.250924 4.940308 4.609902 6 7 8 9 10 6 C 0.000000 7 H 3.921898 0.000000 8 H 3.393730 2.492363 0.000000 9 H 2.134045 4.305408 2.459053 0.000000 10 H 1.090426 5.011955 4.305408 2.492363 0.000000 11 S 4.060250 4.536547 5.796824 5.796819 4.536535 12 O 5.177003 5.554967 7.063733 7.063726 5.554950 13 O 4.035327 4.513377 5.383476 5.383474 4.513374 14 C 3.785056 2.631233 4.569676 5.306741 4.664797 15 H 4.661289 2.417992 4.748282 5.927914 5.613849 16 H 4.250924 3.709832 5.565346 6.024651 4.961119 17 C 2.438031 4.664798 5.306741 4.569676 2.631233 18 H 2.687978 5.613849 5.927914 4.748282 2.417992 19 H 3.455481 4.961119 6.024650 5.565346 3.709832 11 12 13 14 15 11 S 0.000000 12 O 1.407703 0.000000 13 O 1.404683 2.648360 0.000000 14 C 2.801829 3.362626 3.579988 0.000000 15 H 3.462450 3.932688 4.104547 1.081830 0.000000 16 H 2.673746 2.789537 3.798948 1.081912 1.795272 17 C 2.801824 3.362614 3.579992 2.960311 4.041228 18 H 3.462440 3.932670 4.104551 4.041228 5.121479 19 H 2.673746 2.789530 3.798954 2.752998 3.782848 16 17 18 19 16 H 0.000000 17 C 2.752997 0.000000 18 H 3.782848 1.081830 0.000000 19 H 2.164793 1.081912 1.795272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831223 0.6602583 0.6332913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7460381613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.742851035534E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675500 -0.000024948 -0.000976715 2 6 0.000675493 0.000024941 -0.000976708 3 6 0.000269744 0.000006245 -0.000204507 4 6 -0.000096268 0.000006879 0.000505912 5 6 -0.000096266 -0.000006876 0.000505915 6 6 0.000269750 -0.000006246 -0.000204507 7 1 0.000019571 -0.000000040 -0.000015038 8 1 -0.000038395 -0.000001829 0.000092977 9 1 -0.000038396 0.000001829 0.000092977 10 1 0.000019572 0.000000040 -0.000015038 11 16 -0.002875728 0.000000015 0.004055277 12 8 -0.000535540 0.000000011 0.000716974 13 8 -0.001536976 -0.000000017 0.001981269 14 6 0.001389333 -0.000106927 -0.002328937 15 1 0.000146704 -0.000022699 -0.000297302 16 1 0.000107920 -0.000044583 -0.000153144 17 6 0.001389356 0.000106924 -0.002328958 18 1 0.000146707 0.000022700 -0.000297305 19 1 0.000107921 0.000044582 -0.000153144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055277 RMS 0.000940634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90810 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719595 -0.744070 -0.715892 2 6 0 0.719600 0.744077 -0.715887 3 6 0 1.863676 1.415914 -0.076508 4 6 0 2.894685 0.728844 0.451656 5 6 0 2.894679 -0.728860 0.451652 6 6 0 1.863666 -1.415920 -0.076515 7 1 0 1.841163 2.506032 -0.065133 8 1 0 3.749944 1.229469 0.903978 9 1 0 3.749934 -1.229494 0.903973 10 1 0 1.841144 -2.506037 -0.065145 11 16 0 -1.905216 0.000000 0.515698 12 8 0 -3.118697 -0.000002 -0.196942 13 8 0 -1.413723 0.000002 1.831203 14 6 0 -0.271948 1.479431 -1.251484 15 1 0 -0.289654 2.560192 -1.210251 16 1 0 -1.101595 1.078692 -1.818470 17 6 0 -0.271956 -1.479415 -1.251498 18 1 0 -0.289669 -2.560176 -1.210272 19 1 0 -1.101598 -1.078666 -1.818483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437617 1.346848 7 H 3.499224 2.187663 1.090409 2.129642 3.441147 8 H 3.962556 3.470238 2.134038 1.089353 2.184292 9 H 3.470238 3.962556 3.393744 2.184292 1.089353 10 H 2.187663 3.499224 3.922033 3.441147 2.129642 11 S 2.993341 2.993344 4.069407 4.855344 4.855341 12 O 3.944038 3.944044 5.181059 6.092016 6.092012 13 O 3.404759 3.404758 4.047902 4.582220 4.582219 14 C 2.492785 1.345651 2.438338 3.673095 4.219568 15 H 3.490147 2.135712 2.689159 4.031846 4.870294 16 H 2.802654 2.155089 3.455573 4.609351 4.938715 17 C 1.345651 2.492785 3.784766 4.219568 3.673095 18 H 2.135712 3.490147 4.661718 4.870294 4.031846 19 H 2.155089 2.802655 4.248560 4.938715 4.609351 6 7 8 9 10 6 C 0.000000 7 H 3.922033 0.000000 8 H 3.393744 2.492435 0.000000 9 H 2.134038 4.305430 2.458964 0.000000 10 H 1.090409 5.012069 4.305430 2.492435 0.000000 11 S 4.069400 4.544548 5.800275 5.800271 4.544537 12 O 5.181049 5.558578 7.064125 7.064118 5.558562 13 O 4.047901 4.524440 5.388394 5.388392 4.524437 14 C 3.784766 2.631839 4.569914 5.306581 4.664388 15 H 4.661718 2.419630 4.749646 5.928738 5.614111 16 H 4.248560 3.710972 5.565239 6.023018 4.958240 17 C 2.438338 4.664388 5.306581 4.569914 2.631839 18 H 2.689159 5.614112 5.928738 4.749646 2.419630 19 H 3.455573 4.958240 6.023018 5.565239 3.710972 11 12 13 14 15 11 S 0.000000 12 O 1.407264 0.000000 13 O 1.404322 2.649587 0.000000 14 C 2.824751 3.377094 3.604902 0.000000 15 H 3.484756 3.947768 4.131409 1.081692 0.000000 16 H 2.694016 2.803861 3.818522 1.081841 1.795556 17 C 2.824745 3.377083 3.604906 2.958846 4.039856 18 H 3.484747 3.947750 4.131413 4.039856 5.120368 19 H 2.694016 2.803854 3.818528 2.748394 3.777630 16 17 18 19 16 H 0.000000 17 C 2.748394 0.000000 18 H 3.777630 1.081692 0.000000 19 H 2.157358 1.081841 1.795556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708774 0.6571863 0.6321122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4372344652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783619793231E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661760 -0.000019710 -0.000957381 2 6 0.000661755 0.000019705 -0.000957376 3 6 0.000269996 0.000005275 -0.000233167 4 6 -0.000115603 0.000007656 0.000497549 5 6 -0.000115602 -0.000007654 0.000497550 6 6 0.000270002 -0.000005276 -0.000233168 7 1 0.000021454 0.000000033 -0.000021270 8 1 -0.000040747 -0.000001979 0.000091343 9 1 -0.000040747 0.000001979 0.000091344 10 1 0.000021455 -0.000000033 -0.000021270 11 16 -0.002468176 0.000000009 0.003607403 12 8 -0.000502411 0.000000011 0.000737158 13 8 -0.001557479 -0.000000014 0.001866680 14 6 0.001241919 -0.000121379 -0.002082110 15 1 0.000125015 -0.000021243 -0.000256048 16 1 0.000100225 -0.000041105 -0.000144531 17 6 0.001241938 0.000121377 -0.002082125 18 1 0.000125018 0.000021244 -0.000256051 19 1 0.000100226 0.000041104 -0.000144531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607403 RMS 0.000851548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901871 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15236 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724222 -0.744113 -0.722553 2 6 0 0.724227 0.744119 -0.722548 3 6 0 1.865574 1.415998 -0.078232 4 6 0 2.893839 0.728882 0.455147 5 6 0 2.893834 -0.728899 0.455143 6 6 0 1.865563 -1.416004 -0.078240 7 1 0 1.843048 2.506102 -0.067135 8 1 0 3.746841 1.229426 0.911783 9 1 0 3.746832 -1.229451 0.911778 10 1 0 1.843030 -2.506108 -0.067148 11 16 0 -1.911270 0.000000 0.524752 12 8 0 -3.121308 -0.000002 -0.193033 13 8 0 -1.422007 0.000002 1.840799 14 6 0 -0.263669 1.478592 -1.265508 15 1 0 -0.280008 2.559457 -1.230270 16 1 0 -1.093730 1.075048 -1.829782 17 6 0 -0.263677 -1.478576 -1.265522 18 1 0 -0.280022 -2.559442 -1.230292 19 1 0 -1.093733 -1.075023 -1.829795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832002 2.437702 1.346830 7 H 3.499321 2.187672 1.090393 2.129660 3.441243 8 H 3.962592 3.470268 2.134036 1.089345 2.184302 9 H 3.470268 3.962592 3.393767 2.184302 1.089345 10 H 2.187672 3.499321 3.922187 3.441243 2.129660 11 S 3.009201 3.009205 4.078381 4.860575 4.860572 12 O 3.952492 3.952498 5.185289 6.093719 6.093714 13 O 3.425023 3.425022 4.061516 4.591060 4.591059 14 C 2.492218 1.345435 2.438692 3.673225 4.219417 15 H 3.489962 2.135819 2.690392 4.032981 4.871055 16 H 2.800046 2.154170 3.455669 4.608843 4.937183 17 C 1.345435 2.492218 3.784432 4.219417 3.673225 18 H 2.135819 3.489962 4.662075 4.871055 4.032981 19 H 2.154170 2.800046 4.246252 4.937182 4.608843 6 7 8 9 10 6 C 0.000000 7 H 3.922187 0.000000 8 H 3.393767 2.492511 0.000000 9 H 2.134036 4.305464 2.458877 0.000000 10 H 1.090393 5.012210 4.305464 2.492511 0.000000 11 S 4.078374 4.552558 5.803060 5.803055 4.552547 12 O 5.185280 5.562485 7.064247 7.064241 5.562469 13 O 4.061515 4.536666 5.393658 5.393657 4.536663 14 C 3.784432 2.632515 4.570216 5.306429 4.663913 15 H 4.662075 2.421383 4.751093 5.929556 5.614276 16 H 4.246252 3.712075 5.565172 6.021454 4.955413 17 C 2.438692 4.663913 5.306429 4.570216 2.632515 18 H 2.690392 5.614276 5.929556 4.751093 2.421383 19 H 3.455669 4.955413 6.021453 5.565172 3.712076 11 12 13 14 15 11 S 0.000000 12 O 1.406915 0.000000 13 O 1.404050 2.650301 0.000000 14 C 2.847078 3.391540 3.630030 0.000000 15 H 3.505987 3.962282 4.157697 1.081563 0.000000 16 H 2.714394 2.818821 3.838835 1.081782 1.795836 17 C 2.847073 3.391529 3.630034 2.957168 4.038220 18 H 3.505979 3.962265 4.157701 4.038220 5.118899 19 H 2.714394 2.818815 3.838842 2.743789 3.772404 16 17 18 19 16 H 0.000000 17 C 2.743788 0.000000 18 H 3.772403 1.081563 0.000000 19 H 2.150072 1.081782 1.795836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587369 0.6541129 0.6309320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1281623833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.820816280725E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639811 -0.000015692 -0.000927720 2 6 0.000639807 0.000015689 -0.000927716 3 6 0.000268070 0.000003096 -0.000254075 4 6 -0.000130849 0.000008566 0.000482740 5 6 -0.000130848 -0.000008565 0.000482741 6 6 0.000268076 -0.000003097 -0.000254077 7 1 0.000022987 -0.000000048 -0.000026210 8 1 -0.000042433 -0.000002110 0.000088492 9 1 -0.000042433 0.000002110 0.000088492 10 1 0.000022987 0.000000048 -0.000026210 11 16 -0.002121401 0.000000006 0.003217725 12 8 -0.000468980 0.000000010 0.000738712 13 8 -0.001555869 -0.000000012 0.001753803 14 6 0.001114957 -0.000119498 -0.001862178 15 1 0.000107971 -0.000018786 -0.000220974 16 1 0.000092600 -0.000036267 -0.000135189 17 6 0.001114973 0.000119497 -0.001862189 18 1 0.000107973 0.000018787 -0.000220975 19 1 0.000092601 0.000036267 -0.000135189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217725 RMS 0.000773238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746346 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39663 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729072 -0.744145 -0.729581 2 6 0 0.729077 0.744151 -0.729576 3 6 0 1.867601 1.416083 -0.080260 4 6 0 2.892832 0.728916 0.458834 5 6 0 2.892826 -0.728932 0.458831 6 6 0 1.867591 -1.416089 -0.080267 7 1 0 1.845213 2.506180 -0.069720 8 1 0 3.743405 1.229385 0.920045 9 1 0 3.743396 -1.229410 0.920040 10 1 0 1.845194 -2.506186 -0.069733 11 16 0 -1.916973 0.000000 0.533594 12 8 0 -3.123957 -0.000002 -0.188794 13 8 0 -1.430993 0.000002 1.850653 14 6 0 -0.255522 1.477729 -1.279231 15 1 0 -0.270824 2.558647 -1.249200 16 1 0 -1.085759 1.071601 -1.841293 17 6 0 -0.255530 -1.477713 -1.279245 18 1 0 -0.270838 -2.558631 -1.249221 19 1 0 -1.085762 -1.071576 -1.841306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874734 2.468681 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 H 3.499401 2.187674 1.090378 2.129681 3.441339 8 H 3.962612 3.470285 2.134035 1.089339 2.184310 9 H 3.470285 3.962612 3.393794 2.184310 1.089339 10 H 2.187674 3.499401 3.922347 3.441339 2.129681 11 S 3.025048 3.025051 4.087188 4.865298 4.865295 12 O 3.961317 3.961323 5.189675 6.095284 6.095280 13 O 3.446338 3.446337 4.076081 4.600428 4.600427 14 C 2.491640 1.345248 2.439055 3.673381 4.219279 15 H 3.489733 2.135932 2.691605 4.034106 4.871779 16 H 2.797579 2.153315 3.455755 4.608384 4.935750 17 C 1.345248 2.491640 3.784086 4.219279 3.673381 18 H 2.135932 3.489733 4.662376 4.871779 4.034106 19 H 2.153315 2.797579 4.244065 4.935750 4.608384 6 7 8 9 10 6 C 0.000000 7 H 3.922347 0.000000 8 H 3.393794 2.492584 0.000000 9 H 2.134035 4.305503 2.458795 0.000000 10 H 1.090378 5.012367 4.305503 2.492584 0.000000 11 S 4.087181 4.560589 5.805223 5.805218 4.560578 12 O 5.189666 5.566667 7.064105 7.064099 5.566651 13 O 4.076079 4.549977 5.399242 5.399241 4.549974 14 C 3.784086 2.633195 4.570549 5.306293 4.663419 15 H 4.662376 2.423126 4.752536 5.930341 5.614376 16 H 4.244065 3.713096 5.565133 6.019995 4.952724 17 C 2.439054 4.663419 5.306293 4.570548 2.633195 18 H 2.691605 5.614376 5.930341 4.752536 2.423126 19 H 3.455755 4.952724 6.019995 5.565133 3.713096 11 12 13 14 15 11 S 0.000000 12 O 1.406647 0.000000 13 O 1.403859 2.650560 0.000000 14 C 2.868874 3.405974 3.655350 0.000000 15 H 3.526306 3.976369 4.183509 1.081443 0.000000 16 H 2.734837 2.834314 3.859789 1.081733 1.796107 17 C 2.868869 3.405963 3.655354 2.955442 4.036501 18 H 3.526298 3.976352 4.183513 4.036501 5.117278 19 H 2.734837 2.834308 3.859796 2.739376 3.767390 16 17 18 19 16 H 0.000000 17 C 2.739376 0.000000 18 H 3.767390 1.081443 0.000000 19 H 2.143176 1.081733 1.796107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466992 0.6510466 0.6297474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8189646647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.854841485256E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612310 -0.000012614 -0.000889988 2 6 0.000612306 0.000012612 -0.000889985 3 6 0.000263730 0.000000319 -0.000266701 4 6 -0.000141529 0.000009504 0.000461953 5 6 -0.000141528 -0.000009503 0.000461954 6 6 0.000263735 -0.000000319 -0.000266704 7 1 0.000024028 -0.000000249 -0.000029680 8 1 -0.000043380 -0.000002219 0.000084563 9 1 -0.000043380 0.000002219 0.000084563 10 1 0.000024028 0.000000249 -0.000029680 11 16 -0.001831558 0.000000002 0.002883123 12 8 -0.000434850 0.000000010 0.000724270 13 8 -0.001535445 -0.000000011 0.001643769 14 6 0.001005863 -0.000108659 -0.001668447 15 1 0.000094522 -0.000015971 -0.000191436 16 1 0.000085375 -0.000030983 -0.000125842 17 6 0.001005876 0.000108658 -0.001668454 18 1 0.000094524 0.000015972 -0.000191438 19 1 0.000085375 0.000030983 -0.000125842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883123 RMS 0.000704601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712979 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64090 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734098 -0.744169 -0.736909 2 6 0 0.734102 0.744175 -0.736903 3 6 0 1.869743 1.416163 -0.082555 4 6 0 2.891681 0.728946 0.462666 5 6 0 2.891676 -0.728962 0.462663 6 6 0 1.869733 -1.416169 -0.082563 7 1 0 1.847633 2.506261 -0.072820 8 1 0 3.739678 1.229348 0.928658 9 1 0 3.739669 -1.229373 0.928653 10 1 0 1.847614 -2.506266 -0.072833 11 16 0 -1.922365 0.000000 0.542248 12 8 0 -3.126619 -0.000002 -0.184302 13 8 0 -1.440606 0.000002 1.860727 14 6 0 -0.247483 1.476898 -1.292657 15 1 0 -0.261989 2.557833 -1.267132 16 1 0 -1.077715 1.068422 -1.852939 17 6 0 -0.247491 -1.476882 -1.292670 18 1 0 -0.262003 -2.557817 -1.267154 19 1 0 -1.077719 -1.068397 -1.852952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 H 3.499467 2.187670 1.090366 2.129702 3.441429 8 H 3.962625 3.470299 2.134036 1.089334 2.184317 9 H 3.470299 3.962625 3.393821 2.184317 1.089334 10 H 2.187670 3.499467 3.922504 3.441429 2.129702 11 S 3.040859 3.040862 4.095849 4.869572 4.869569 12 O 3.970427 3.970432 5.194180 6.096709 6.096705 13 O 3.468550 3.468549 4.091487 4.610276 4.610275 14 C 2.491084 1.345086 2.439402 3.673547 4.219157 15 H 3.489490 2.136046 2.692752 4.035179 4.872455 16 H 2.795295 2.152523 3.455820 4.607969 4.934437 17 C 1.345086 2.491084 3.783751 4.219157 3.673547 18 H 2.136046 3.489490 4.662631 4.872455 4.035179 19 H 2.152523 2.795295 4.242036 4.934436 4.607969 6 7 8 9 10 6 C 0.000000 7 H 3.922504 0.000000 8 H 3.393821 2.492649 0.000000 9 H 2.134036 4.305544 2.458722 0.000000 10 H 1.090366 5.012527 4.305544 2.492649 0.000000 11 S 4.095842 4.568647 5.806836 5.806831 4.568636 12 O 5.194170 5.571082 7.063711 7.063704 5.571066 13 O 4.091486 4.564258 5.405126 5.405124 4.564255 14 C 3.783751 2.633837 4.570884 5.306176 4.662940 15 H 4.662631 2.424777 4.753915 5.931076 5.614435 16 H 4.242036 3.714009 5.565111 6.018663 4.950225 17 C 2.439402 4.662940 5.306176 4.570884 2.633837 18 H 2.692752 5.614435 5.931076 4.753915 2.424777 19 H 3.455820 4.950225 6.018662 5.565111 3.714009 11 12 13 14 15 11 S 0.000000 12 O 1.406450 0.000000 13 O 1.403738 2.650431 0.000000 14 C 2.890213 3.420395 3.680842 0.000000 15 H 3.545873 3.990131 4.208936 1.081333 0.000000 16 H 2.755337 2.850243 3.881305 1.081690 1.796364 17 C 2.890209 3.420385 3.680846 2.953781 4.034822 18 H 3.545865 3.990114 4.208941 4.034822 5.115650 19 H 2.755337 2.850237 3.881311 2.735278 3.762730 16 17 18 19 16 H 0.000000 17 C 2.735278 0.000000 18 H 3.762730 1.081333 0.000000 19 H 2.136818 1.081690 1.796364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347674 0.6479927 0.6285551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5098592265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.886046904651E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581415 -0.000010281 -0.000846411 2 6 0.000581412 0.000010280 -0.000846408 3 6 0.000256977 -0.000002554 -0.000271381 4 6 -0.000147561 0.000010382 0.000436108 5 6 -0.000147561 -0.000010380 0.000436107 6 6 0.000256981 0.000002554 -0.000271384 7 1 0.000024517 -0.000000520 -0.000031680 8 1 -0.000043567 -0.000002302 0.000079759 9 1 -0.000043567 0.000002303 0.000079760 10 1 0.000024517 0.000000520 -0.000031680 11 16 -0.001593260 0.000000002 0.002598747 12 8 -0.000399959 0.000000010 0.000696741 13 8 -0.001499748 -0.000000011 0.001537634 14 6 0.000912144 -0.000094127 -0.001499268 15 1 0.000083794 -0.000013222 -0.000166742 16 1 0.000078758 -0.000025875 -0.000116944 17 6 0.000912154 0.000094126 -0.001499273 18 1 0.000083795 0.000013222 -0.000166743 19 1 0.000078758 0.000025875 -0.000116944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598747 RMS 0.000644434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804502 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88519 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739259 -0.744187 -0.744467 2 6 0 0.739264 0.744193 -0.744462 3 6 0 1.871979 1.416236 -0.085074 4 6 0 2.890412 0.728972 0.466588 5 6 0 2.890407 -0.728988 0.466585 6 6 0 1.871969 -1.416241 -0.085082 7 1 0 1.850270 2.506339 -0.076345 8 1 0 3.735712 1.229316 0.937507 9 1 0 3.735703 -1.229340 0.937502 10 1 0 1.850252 -2.506345 -0.076358 11 16 0 -1.927497 0.000000 0.550751 12 8 0 -3.129265 -0.000002 -0.179639 13 8 0 -1.450766 0.000002 1.870989 14 6 0 -0.239529 1.476131 -1.305804 15 1 0 -0.253410 2.557057 -1.284179 16 1 0 -1.069612 1.065542 -1.864688 17 6 0 -0.239537 -1.476115 -1.305817 18 1 0 -0.253424 -2.557041 -1.284200 19 1 0 -1.069615 -1.065517 -1.864701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 H 3.499522 2.187664 1.090355 2.129720 3.441511 8 H 3.962636 3.470313 2.134037 1.089330 2.184322 9 H 3.470312 3.962636 3.393847 2.184322 1.089330 10 H 2.187664 3.499522 3.922650 3.441511 2.129720 11 S 3.056631 3.056634 4.104390 4.873472 4.873469 12 O 3.979739 3.979744 5.198761 6.097994 6.097989 13 O 3.491509 3.491509 4.107619 4.620559 4.620558 14 C 2.490570 1.344943 2.439720 3.673711 4.219053 15 H 3.489254 2.136158 2.693808 4.036174 4.873074 16 H 2.793211 2.151790 3.455860 4.607593 4.933246 17 C 1.344943 2.490570 3.783438 4.219053 3.673711 18 H 2.136158 3.489254 4.662850 4.873074 4.036174 19 H 2.151790 2.793211 4.240182 4.933246 4.607593 6 7 8 9 10 6 C 0.000000 7 H 3.922650 0.000000 8 H 3.393847 2.492705 0.000000 9 H 2.134037 4.305583 2.458656 0.000000 10 H 1.090355 5.012684 4.305583 2.492705 0.000000 11 S 4.104383 4.576736 5.807989 5.807984 4.576725 12 O 5.198751 5.575678 7.063084 7.063077 5.575662 13 O 4.107618 4.579375 5.411299 5.411297 4.579372 14 C 3.783438 2.634418 4.571204 5.306078 4.662492 15 H 4.662850 2.426294 4.755195 5.931753 5.614469 16 H 4.240182 3.714805 5.565093 6.017458 4.947939 17 C 2.439720 4.662492 5.306078 4.571204 2.634418 18 H 2.693808 5.614469 5.931753 4.755195 2.426294 19 H 3.455860 4.947939 6.017458 5.565093 3.714805 11 12 13 14 15 11 S 0.000000 12 O 1.406313 0.000000 13 O 1.403674 2.649987 0.000000 14 C 2.911184 3.434791 3.706489 0.000000 15 H 3.564839 4.003636 4.234061 1.081232 0.000000 16 H 2.775913 2.866522 3.903324 1.081652 1.796607 17 C 2.911180 3.434780 3.706493 2.952246 4.033254 18 H 3.564832 4.003619 4.234066 4.033254 5.114099 19 H 2.775913 2.866516 3.903330 2.731553 3.758489 16 17 18 19 16 H 0.000000 17 C 2.731553 0.000000 18 H 3.758489 1.081232 0.000000 19 H 2.131059 1.081652 1.796607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229469 0.6449534 0.6273525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2010758977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.914737116869E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548803 -0.000008543 -0.000799055 2 6 0.000548801 0.000008542 -0.000799053 3 6 0.000248006 -0.000005180 -0.000269142 4 6 -0.000149196 0.000011102 0.000406426 5 6 -0.000149195 -0.000011101 0.000406425 6 6 0.000248009 0.000005180 -0.000269144 7 1 0.000024463 -0.000000809 -0.000032356 8 1 -0.000043030 -0.000002357 0.000074326 9 1 -0.000043030 0.000002357 0.000074326 10 1 0.000024463 0.000000809 -0.000032356 11 16 -0.001400176 -0.000000001 0.002358733 12 8 -0.000364565 0.000000010 0.000659125 13 8 -0.001452370 -0.000000009 0.001436368 14 6 0.000831542 -0.000079168 -0.001352375 15 1 0.000075116 -0.000010767 -0.000146194 16 1 0.000072845 -0.000021296 -0.000108740 17 6 0.000831550 0.000079168 -0.001352378 18 1 0.000075117 0.000010767 -0.000146195 19 1 0.000072846 0.000021295 -0.000108740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358733 RMS 0.000591569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996452 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12948 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744522 -0.744201 -0.752194 2 6 0 0.744527 0.744207 -0.752188 3 6 0 1.874288 1.416300 -0.087768 4 6 0 2.889054 0.728995 0.470544 5 6 0 2.889048 -0.729011 0.470541 6 6 0 1.874278 -1.416306 -0.087775 7 1 0 1.853080 2.506412 -0.080192 8 1 0 3.731566 1.229287 0.946477 9 1 0 3.731557 -1.229312 0.946471 10 1 0 1.853062 -2.506418 -0.080205 11 16 0 -1.932426 0.000000 0.559146 12 8 0 -3.131868 -0.000002 -0.174887 13 8 0 -1.461397 0.000002 1.881408 14 6 0 -0.231637 1.475441 -1.318702 15 1 0 -0.245013 2.556343 -1.300459 16 1 0 -1.061445 1.062961 -1.876533 17 6 0 -0.231644 -1.475425 -1.318715 18 1 0 -0.245027 -2.556327 -1.300480 19 1 0 -1.061448 -1.062936 -1.876545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 H 3.499568 2.187656 1.090345 2.129733 3.441584 8 H 3.962647 3.470328 2.134038 1.089326 2.184327 9 H 3.470327 3.962647 3.393870 2.184327 1.089326 10 H 2.187656 3.499568 3.922783 3.441584 2.129733 11 S 3.072376 3.072379 4.112843 4.877084 4.877081 12 O 3.989174 3.989180 5.203374 6.099140 6.099136 13 O 3.515078 3.515077 4.124360 4.631240 4.631239 14 C 2.490106 1.344818 2.440004 3.673866 4.218965 15 H 3.489035 2.136265 2.694765 4.037082 4.873636 16 H 2.791324 2.151113 3.455873 4.607249 4.932171 17 C 1.344818 2.490106 3.783154 4.218965 3.673866 18 H 2.136265 3.489035 4.663040 4.873636 4.037082 19 H 2.151113 2.791324 4.238500 4.932171 4.607249 6 7 8 9 10 6 C 0.000000 7 H 3.922783 0.000000 8 H 3.393870 2.492751 0.000000 9 H 2.134038 4.305618 2.458598 0.000000 10 H 1.090345 5.012830 4.305618 2.492751 0.000000 11 S 4.112836 4.584857 5.808785 5.808780 4.584846 12 O 5.203364 5.580393 7.062247 7.062241 5.580377 13 O 4.124359 4.595185 5.417758 5.417756 4.595182 14 C 3.783154 2.634930 4.571499 5.305996 4.662086 15 H 4.663039 2.427662 4.756363 5.932368 5.614489 16 H 4.238501 3.715488 5.565070 6.016372 4.945868 17 C 2.440003 4.662086 5.305996 4.571499 2.634930 18 H 2.694765 5.614489 5.932368 4.756363 2.427662 19 H 3.455873 4.945868 6.016372 5.565070 3.715488 11 12 13 14 15 11 S 0.000000 12 O 1.406223 0.000000 13 O 1.403654 2.649306 0.000000 14 C 2.931880 3.449142 3.732282 0.000000 15 H 3.583348 4.016932 4.258961 1.081139 0.000000 16 H 2.796609 2.883078 3.925807 1.081617 1.796834 17 C 2.931876 3.449132 3.732287 2.950865 4.031831 18 H 3.583340 4.016915 4.258965 4.031831 5.112671 19 H 2.796610 2.883073 3.925813 2.728211 3.754680 16 17 18 19 16 H 0.000000 17 C 2.728211 0.000000 18 H 3.754680 1.081139 0.000000 19 H 2.125897 1.081617 1.796834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112432 0.6419286 0.6261368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8928072270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.941175894985E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515720 -0.000007281 -0.000749783 2 6 0.000515717 0.000007280 -0.000749781 3 6 0.000237187 -0.000007367 -0.000261407 4 6 -0.000146945 0.000011595 0.000374265 5 6 -0.000146945 -0.000011594 0.000374265 6 6 0.000237191 0.000007367 -0.000261410 7 1 0.000023927 -0.000001074 -0.000031944 8 1 -0.000041854 -0.000002381 0.000068516 9 1 -0.000041854 0.000002381 0.000068517 10 1 0.000023927 0.000001074 -0.000031944 11 16 -0.001245568 0.000000001 0.002156793 12 8 -0.000329147 0.000000007 0.000614416 13 8 -0.001396824 -0.000000010 0.001340785 14 6 0.000762080 -0.000065499 -0.001225192 15 1 0.000067997 -0.000008697 -0.000129127 16 1 0.000067654 -0.000017381 -0.000101325 17 6 0.000762086 0.000065499 -0.001225193 18 1 0.000067998 0.000008698 -0.000129127 19 1 0.000067654 0.000017381 -0.000101325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156793 RMS 0.000544970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247642 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37378 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749859 -0.744212 -0.760030 2 6 0 0.749863 0.744218 -0.760024 3 6 0 1.876651 1.416355 -0.090586 4 6 0 2.887636 0.729015 0.474480 5 6 0 2.887631 -0.729031 0.474477 6 6 0 1.876641 -1.416361 -0.090594 7 1 0 1.856016 2.506479 -0.084256 8 1 0 3.727300 1.229262 0.955460 9 1 0 3.727291 -1.229286 0.955455 10 1 0 1.855997 -2.506484 -0.084269 11 16 0 -1.937209 0.000000 0.567476 12 8 0 -3.134399 -0.000002 -0.170121 13 8 0 -1.472428 0.000002 1.891962 14 6 0 -0.223782 1.474830 -1.331386 15 1 0 -0.236741 2.555698 -1.316090 16 1 0 -1.053202 1.060662 -1.888480 17 6 0 -0.223790 -1.474814 -1.331399 18 1 0 -0.236755 -2.555682 -1.316112 19 1 0 -1.053205 -1.060636 -1.888493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 H 3.499606 2.187647 1.090337 2.129743 3.441647 8 H 3.962658 3.470344 2.134038 1.089323 2.184330 9 H 3.470344 3.962658 3.393890 2.184330 1.089323 10 H 2.187647 3.499606 3.922899 3.441647 2.129743 11 S 3.088115 3.088119 4.121243 4.880496 4.880493 12 O 3.998662 3.998667 5.207976 6.100154 6.100150 13 O 3.539135 3.539134 4.141605 4.642292 4.642291 14 C 2.489693 1.344706 2.440251 3.674006 4.218890 15 H 3.488838 2.136366 2.695624 4.037901 4.874143 16 H 2.789623 2.150486 3.455861 4.606927 4.931199 17 C 1.344706 2.489693 3.782900 4.218890 3.674006 18 H 2.136366 3.488838 4.663205 4.874143 4.037901 19 H 2.150486 2.789623 4.236981 4.931199 4.606927 6 7 8 9 10 6 C 0.000000 7 H 3.922899 0.000000 8 H 3.393890 2.492789 0.000000 9 H 2.134038 4.305648 2.458548 0.000000 10 H 1.090337 5.012963 4.305648 2.492789 0.000000 11 S 4.121236 4.593011 5.809327 5.809323 4.593000 12 O 5.207967 5.585164 7.061228 7.061221 5.585148 13 O 4.141603 4.611551 5.424508 5.424507 4.611548 14 C 3.782900 2.635373 4.571764 5.305927 4.661722 15 H 4.663205 2.428882 4.757415 5.932923 5.614502 16 H 4.236982 3.716067 5.565035 6.015391 4.944001 17 C 2.440251 4.661722 5.305927 4.571763 2.635373 18 H 2.695624 5.614502 5.932923 4.757415 2.428882 19 H 3.455861 4.944001 6.015391 5.565035 3.716067 11 12 13 14 15 11 S 0.000000 12 O 1.406169 0.000000 13 O 1.403668 2.648459 0.000000 14 C 2.952394 3.463431 3.758218 0.000000 15 H 3.601529 4.030046 4.283702 1.081054 0.000000 16 H 2.817480 2.899853 3.948733 1.081585 1.797046 17 C 2.952390 3.463421 3.758222 2.949644 4.030562 18 H 3.601522 4.030030 4.283707 4.030562 5.111381 19 H 2.817480 2.899847 3.948739 2.725234 3.751285 16 17 18 19 16 H 0.000000 17 C 2.725234 0.000000 18 H 3.751284 1.081054 0.000000 19 H 2.121298 1.081585 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996609 0.6389164 0.6249053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5851867256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.965593949616E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483081 -0.000006397 -0.000700208 2 6 0.000483080 0.000006397 -0.000700208 3 6 0.000225030 -0.000009045 -0.000249761 4 6 -0.000141512 0.000011830 0.000340983 5 6 -0.000141510 -0.000011829 0.000340981 6 6 0.000225032 0.000009046 -0.000249762 7 1 0.000023004 -0.000001285 -0.000030716 8 1 -0.000040151 -0.000002373 0.000062568 9 1 -0.000040151 0.000002373 0.000062568 10 1 0.000023005 0.000001285 -0.000030716 11 16 -0.001122762 -0.000000011 0.001986730 12 8 -0.000294303 0.000000008 0.000565476 13 8 -0.001336404 0.000000001 0.001251501 14 6 0.000702060 -0.000053798 -0.001115097 15 1 0.000062079 -0.000007014 -0.000114930 16 1 0.000063139 -0.000014132 -0.000094690 17 6 0.000702065 0.000053798 -0.001115098 18 1 0.000062079 0.000007014 -0.000114930 19 1 0.000063140 0.000014132 -0.000094691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986730 RMS 0.000503771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516321 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61809 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755246 -0.744220 -0.767926 2 6 0 0.755251 0.744226 -0.767921 3 6 0 1.879049 1.416403 -0.093486 4 6 0 2.886191 0.729032 0.478349 5 6 0 2.886185 -0.729048 0.478345 6 6 0 1.879039 -1.416408 -0.093494 7 1 0 1.859030 2.506537 -0.088440 8 1 0 3.722972 1.229239 0.964360 9 1 0 3.722962 -1.229264 0.964355 10 1 0 1.859012 -2.506542 -0.088453 11 16 0 -1.941903 0.000000 0.575783 12 8 0 -3.136835 -0.000002 -0.165412 13 8 0 -1.483800 0.000002 1.902631 14 6 0 -0.215946 1.474295 -1.343890 15 1 0 -0.228546 2.555123 -1.331180 16 1 0 -1.044864 1.058616 -1.900545 17 6 0 -0.215953 -1.474279 -1.343903 18 1 0 -0.228559 -2.555107 -1.331202 19 1 0 -1.044868 -1.058591 -1.900558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 H 3.499637 2.187639 1.090330 2.129749 3.441701 8 H 3.962670 3.470360 2.134039 1.089319 2.184333 9 H 3.470360 3.962670 3.393906 2.184333 1.089319 10 H 2.187639 3.499637 3.922999 3.441701 2.129749 11 S 3.103874 3.103877 4.129624 4.883797 4.883794 12 O 4.008139 4.008144 5.212529 6.101045 6.101041 13 O 3.563576 3.563575 4.159259 4.653696 4.653695 14 C 2.489329 1.344606 2.440464 3.674129 4.218824 15 H 3.488662 2.136461 2.696391 4.038637 4.874599 16 H 2.788089 2.149906 3.455827 4.606621 4.930316 17 C 1.344606 2.489329 3.782673 4.218824 3.674129 18 H 2.136461 3.488662 4.663351 4.874599 4.038637 19 H 2.149906 2.788089 4.235610 4.930316 4.606621 6 7 8 9 10 6 C 0.000000 7 H 3.922999 0.000000 8 H 3.393906 2.492821 0.000000 9 H 2.134039 4.305674 2.458503 0.000000 10 H 1.090330 5.013079 4.305674 2.492821 0.000000 11 S 4.129617 4.601197 5.809718 5.809714 4.601186 12 O 5.212520 5.589931 7.060054 7.060047 5.589915 13 O 4.159257 4.628348 5.431561 5.431559 4.628345 14 C 3.782673 2.635754 4.571995 5.305866 4.661399 15 H 4.663351 2.429966 4.758357 5.933420 5.614510 16 H 4.235610 3.716558 5.564985 6.014500 4.942320 17 C 2.440464 4.661399 5.305866 4.571995 2.635754 18 H 2.696391 5.614510 5.933420 4.758357 2.429967 19 H 3.455827 4.942320 6.014500 5.564985 3.716558 11 12 13 14 15 11 S 0.000000 12 O 1.406140 0.000000 13 O 1.403704 2.647513 0.000000 14 C 2.972814 3.477637 3.784296 0.000000 15 H 3.619497 4.042997 4.308346 1.080976 0.000000 16 H 2.838582 2.916796 3.972088 1.081555 1.797243 17 C 2.972810 3.477627 3.784301 2.948575 4.029442 18 H 3.619490 4.042981 4.308351 4.029442 5.110229 19 H 2.838582 2.916791 3.972094 2.722592 3.748266 16 17 18 19 16 H 0.000000 17 C 2.722592 0.000000 18 H 3.748266 1.080976 0.000000 19 H 2.117208 1.081555 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882040 0.6359139 0.6236553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2782937670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.988196425413E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451606 -0.000005788 -0.000651708 2 6 0.000451603 0.000005788 -0.000651706 3 6 0.000212031 -0.000010224 -0.000235651 4 6 -0.000133630 0.000011787 0.000307758 5 6 -0.000133630 -0.000011785 0.000307759 6 6 0.000212033 0.000010224 -0.000235652 7 1 0.000021811 -0.000001427 -0.000028945 8 1 -0.000038062 -0.000002335 0.000056700 9 1 -0.000038062 0.000002335 0.000056700 10 1 0.000021812 0.000001427 -0.000028945 11 16 -0.001025484 0.000000012 0.001842793 12 8 -0.000260693 -0.000000003 0.000514894 13 8 -0.001274050 -0.000000011 0.001168944 14 6 0.000650010 -0.000044146 -0.001019608 15 1 0.000057106 -0.000005671 -0.000103077 16 1 0.000059239 -0.000011478 -0.000088785 17 6 0.000650014 0.000044146 -0.001019606 18 1 0.000057107 0.000005671 -0.000103078 19 1 0.000059239 0.000011478 -0.000088784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842793 RMS 0.000467265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770507 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86239 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760666 -0.744226 -0.775841 2 6 0 0.760671 0.744232 -0.775836 3 6 0 1.881466 1.416442 -0.096429 4 6 0 2.884745 0.729048 0.482110 5 6 0 2.884740 -0.729064 0.482107 6 6 0 1.881456 -1.416448 -0.096436 7 1 0 1.862083 2.506586 -0.092662 8 1 0 3.718633 1.229219 0.973096 9 1 0 3.718624 -1.229244 0.973091 10 1 0 1.862065 -2.506592 -0.092675 11 16 0 -1.946555 0.000000 0.584103 12 8 0 -3.139154 -0.000002 -0.160814 13 8 0 -1.495463 0.000002 1.913403 14 6 0 -0.208108 1.473830 -1.356245 15 1 0 -0.220392 2.554612 -1.345822 16 1 0 -1.036415 1.056798 -1.912744 17 6 0 -0.208115 -1.473813 -1.356259 18 1 0 -0.220405 -2.554596 -1.345844 19 1 0 -1.036418 -1.056773 -1.912757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 H 3.499662 2.187631 1.090323 2.129752 3.441746 8 H 3.962680 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962680 3.393917 2.184335 1.089315 10 H 2.187631 3.499662 3.923084 3.441746 2.129752 11 S 3.119674 3.119678 4.138016 4.887062 4.887059 12 O 4.017553 4.017558 5.216999 6.101822 6.101817 13 O 3.588319 3.588318 4.177245 4.665440 4.665439 14 C 2.489008 1.344515 2.440646 3.674234 4.218766 15 H 3.488508 2.136550 2.697076 4.039294 4.875007 16 H 2.786707 2.149366 3.455774 4.606327 4.929510 17 C 1.344515 2.489009 3.782473 4.218766 3.674234 18 H 2.136550 3.488508 4.663480 4.875007 4.039294 19 H 2.149366 2.786707 4.234369 4.929509 4.606327 6 7 8 9 10 6 C 0.000000 7 H 3.923084 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013179 4.305694 2.492847 0.000000 11 S 4.138010 4.609416 5.810048 5.810043 4.609405 12 O 5.216990 5.594641 7.058752 7.058746 5.594625 13 O 4.177243 4.645469 5.438929 5.438928 4.645466 14 C 3.782473 2.636081 4.572195 5.305811 4.661114 15 H 4.663480 2.430930 4.759198 5.933866 5.614516 16 H 4.234370 3.716972 5.564916 6.013686 4.940808 17 C 2.440646 4.661114 5.305811 4.572195 2.636081 18 H 2.697076 5.614516 5.933866 4.759198 2.430930 19 H 3.455774 4.940808 6.013686 5.564915 3.716972 11 12 13 14 15 11 S 0.000000 12 O 1.406127 0.000000 13 O 1.403753 2.646525 0.000000 14 C 2.993213 3.491742 3.810518 0.000000 15 H 3.637347 4.055795 4.332942 1.080903 0.000000 16 H 2.859969 2.933871 3.995866 1.081526 1.797427 17 C 2.993209 3.491733 3.810523 2.947643 4.028458 18 H 3.637341 4.055779 4.332947 4.028458 5.109208 19 H 2.859970 2.933866 3.995872 2.720248 3.745586 16 17 18 19 16 H 0.000000 17 C 2.720248 0.000000 18 H 3.745586 1.080903 0.000000 19 H 2.113570 1.081526 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768764 0.6329180 0.6223840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9721722526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100916888159E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421759 -0.000005409 -0.000605341 2 6 0.000421760 0.000005409 -0.000605346 3 6 0.000198798 -0.000010957 -0.000220402 4 6 -0.000124107 0.000011523 0.000275629 5 6 -0.000124105 -0.000011521 0.000275627 6 6 0.000198799 0.000010958 -0.000220400 7 1 0.000020446 -0.000001502 -0.000026869 8 1 -0.000035716 -0.000002272 0.000051070 9 1 -0.000035716 0.000002272 0.000051069 10 1 0.000020446 0.000001502 -0.000026869 11 16 -0.000948183 -0.000000016 0.001719976 12 8 -0.000228844 0.000000008 0.000464936 13 8 -0.001212283 0.000000005 0.001093229 14 6 0.000604719 -0.000036359 -0.000936529 15 1 0.000052883 -0.000004609 -0.000093114 16 1 0.000055868 -0.000009326 -0.000083511 17 6 0.000604723 0.000036359 -0.000936530 18 1 0.000052882 0.000004609 -0.000093112 19 1 0.000055870 0.000009326 -0.000083513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719976 RMS 0.000434891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991352 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10670 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766105 -0.744230 -0.783742 2 6 0 0.766109 0.744236 -0.783736 3 6 0 1.883890 1.416474 -0.099384 4 6 0 2.883326 0.729061 0.485731 5 6 0 2.883320 -0.729077 0.485728 6 6 0 1.883880 -1.416480 -0.099391 7 1 0 1.865141 2.506628 -0.096856 8 1 0 3.714331 1.229201 0.981602 9 1 0 3.714322 -1.229226 0.981597 10 1 0 1.865123 -2.506633 -0.096869 11 16 0 -1.951205 -0.000001 0.592464 12 8 0 -3.141341 -0.000001 -0.156372 13 8 0 -1.507379 0.000002 1.924264 14 6 0 -0.200256 1.473425 -1.368476 15 1 0 -0.212251 2.554161 -1.360089 16 1 0 -1.027838 1.055179 -1.925090 17 6 0 -0.200264 -1.473409 -1.368489 18 1 0 -0.212265 -2.554145 -1.360110 19 1 0 -1.027841 -1.055154 -1.925103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 H 3.499682 2.187624 1.090317 2.129753 3.441784 8 H 3.962690 3.470393 2.134038 1.089311 2.184337 9 H 3.470393 3.962690 3.393925 2.184337 1.089311 10 H 2.187624 3.499682 3.923153 3.441784 2.129753 11 S 3.135537 3.135540 4.146445 4.890359 4.890356 12 O 4.026860 4.026865 5.221360 6.102495 6.102491 13 O 3.613296 3.613295 4.195504 4.677520 4.677519 14 C 2.488727 1.344433 2.440800 3.674322 4.218712 15 H 3.488372 2.136633 2.697688 4.039881 4.875373 16 H 2.785459 2.148865 3.455705 4.606041 4.928770 17 C 1.344433 2.488727 3.782295 4.218712 3.674322 18 H 2.136633 3.488372 4.663595 4.875373 4.039881 19 H 2.148865 2.785459 4.233247 4.928770 4.606041 6 7 8 9 10 6 C 0.000000 7 H 3.923153 0.000000 8 H 3.393925 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090317 5.013261 4.305709 2.492869 0.000000 11 S 4.146439 4.617666 5.810393 5.810388 4.617656 12 O 5.221351 5.599250 7.057349 7.057343 5.599235 13 O 4.195502 4.662831 5.446632 5.446630 4.662828 14 C 3.782295 2.636360 4.572364 5.305760 4.660863 15 H 4.663595 2.431785 4.759946 5.934264 5.614521 16 H 4.233247 3.717321 5.564828 6.012937 4.939446 17 C 2.440800 4.660863 5.305760 4.572364 2.636360 18 H 2.697688 5.614521 5.934264 4.759947 2.431785 19 H 3.455705 4.939446 6.012937 5.564828 3.717321 11 12 13 14 15 11 S 0.000000 12 O 1.406123 0.000000 13 O 1.403807 2.645540 0.000000 14 C 3.013651 3.505733 3.836885 0.000000 15 H 3.655156 4.068446 4.357529 1.080835 0.000000 16 H 2.881682 2.951045 4.020061 1.081499 1.797597 17 C 3.013647 3.505724 3.836889 2.946835 4.027597 18 H 3.655149 4.068430 4.357534 4.027597 5.108306 19 H 2.881683 2.951041 4.020067 2.718169 3.743205 16 17 18 19 16 H 0.000000 17 C 2.718169 0.000000 18 H 3.743205 1.080835 0.000000 19 H 2.110333 1.081499 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656831 0.6299259 0.6210886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6668557950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.102868127419E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393935 -0.000005189 -0.000561894 2 6 0.000393929 0.000005189 -0.000561884 3 6 0.000185788 -0.000011328 -0.000205043 4 6 -0.000113643 0.000011063 0.000245357 5 6 -0.000113646 -0.000011061 0.000245363 6 6 0.000185793 0.000011328 -0.000205049 7 1 0.000019014 -0.000001517 -0.000024687 8 1 -0.000033241 -0.000002188 0.000045804 9 1 -0.000033243 0.000002188 0.000045807 10 1 0.000019015 0.000001517 -0.000024687 11 16 -0.000886109 0.000000009 0.001614059 12 8 -0.000199258 -0.000000004 0.000417369 13 8 -0.001153045 -0.000000007 0.001024354 14 6 0.000565146 -0.000030145 -0.000863980 15 1 0.000049257 -0.000003771 -0.000084671 16 1 0.000052953 -0.000007583 -0.000078787 17 6 0.000565147 0.000030145 -0.000863974 18 1 0.000049259 0.000003771 -0.000084674 19 1 0.000052950 0.000007582 -0.000078782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614059 RMS 0.000406181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165954 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35101 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771550 -0.744233 -0.791602 2 6 0 0.771554 0.744239 -0.791597 3 6 0 1.886312 1.416501 -0.102328 4 6 0 2.881953 0.729073 0.489189 5 6 0 2.881947 -0.729089 0.489185 6 6 0 1.886302 -1.416506 -0.102336 7 1 0 1.868178 2.506661 -0.100972 8 1 0 3.710104 1.229185 0.989832 9 1 0 3.710094 -1.229209 0.989826 10 1 0 1.868160 -2.506666 -0.100985 11 16 0 -1.955882 0.000000 0.600885 12 8 0 -3.143387 -0.000002 -0.152116 13 8 0 -1.519520 0.000002 1.935206 14 6 0 -0.192381 1.473076 -1.380599 15 1 0 -0.204107 2.553764 -1.374038 16 1 0 -1.019123 1.053738 -1.937590 17 6 0 -0.192388 -1.473060 -1.380612 18 1 0 -0.204120 -2.553748 -1.374059 19 1 0 -1.019127 -1.053713 -1.937602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 H 3.499696 2.187619 1.090312 2.129753 3.441815 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470408 3.962699 3.393930 2.184337 1.089307 10 H 2.187619 3.499696 3.923209 3.441815 2.129753 11 S 3.151474 3.151477 4.154930 4.893738 4.893735 12 O 4.036032 4.036037 5.225594 6.103076 6.103072 13 O 3.638457 3.638456 4.213990 4.689933 4.689932 14 C 2.488481 1.344358 2.440931 3.674394 4.218663 15 H 3.488254 2.136710 2.698233 4.040404 4.875700 16 H 2.784331 2.148398 3.455624 4.605763 4.928089 17 C 1.344358 2.488481 3.782137 4.218663 3.674394 18 H 2.136710 3.488254 4.663698 4.875700 4.040404 19 H 2.148398 2.784331 4.232229 4.928089 4.605763 6 7 8 9 10 6 C 0.000000 7 H 3.923209 0.000000 8 H 3.393930 2.492888 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090312 5.013327 4.305720 2.492888 0.000000 11 S 4.154924 4.625947 5.810815 5.810810 4.625937 12 O 5.225585 5.603727 7.055868 7.055862 5.603711 13 O 4.213989 4.680369 5.454685 5.454683 4.680367 14 C 3.782137 2.636597 4.572506 5.305711 4.660642 15 H 4.663698 2.432545 4.760612 5.934619 5.614526 16 H 4.232229 3.717614 5.564725 6.012247 4.938218 17 C 2.440931 4.660642 5.305711 4.572506 2.636597 18 H 2.698233 5.614526 5.934619 4.760612 2.432545 19 H 3.455624 4.938218 6.012247 5.564725 3.717614 11 12 13 14 15 11 S 0.000000 12 O 1.406121 0.000000 13 O 1.403861 2.644590 0.000000 14 C 3.034167 3.519597 3.863394 0.000000 15 H 3.672975 4.080953 4.382135 1.080772 0.000000 16 H 2.903745 2.968296 4.044664 1.081474 1.797754 17 C 3.034163 3.519588 3.863398 2.946135 4.026846 18 H 3.672969 4.080938 4.382140 4.026846 5.107511 19 H 2.903746 2.968291 4.044670 2.716325 3.741089 16 17 18 19 16 H 0.000000 17 C 2.716325 0.000000 18 H 3.741089 1.080772 0.000000 19 H 2.107451 1.081474 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546301 0.6269354 0.6197668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3623848304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104689008209E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368350 -0.000005077 -0.000521865 2 6 0.000368354 0.000005077 -0.000521876 3 6 0.000173398 -0.000011412 -0.000190299 4 6 -0.000102848 0.000010480 0.000217453 5 6 -0.000102845 -0.000010479 0.000217446 6 6 0.000173399 0.000011413 -0.000190296 7 1 0.000017594 -0.000001488 -0.000022538 8 1 -0.000030757 -0.000002091 0.000040994 9 1 -0.000030756 0.000002091 0.000040990 10 1 0.000017594 0.000001488 -0.000022539 11 16 -0.000835471 -0.000000005 0.001521734 12 8 -0.000172231 0.000000007 0.000373459 13 8 -0.001097706 -0.000000004 0.000962065 14 6 0.000530420 -0.000025221 -0.000800378 15 1 0.000046125 -0.000003107 -0.000077468 16 1 0.000050415 -0.000006170 -0.000074515 17 6 0.000530424 0.000025219 -0.000800382 18 1 0.000046123 0.000003107 -0.000077466 19 1 0.000050418 0.000006170 -0.000074518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521734 RMS 0.000380739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004295049 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59531 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776994 -0.744234 -0.799404 2 6 0 0.776999 0.744240 -0.799399 3 6 0 1.888728 1.416521 -0.105249 4 6 0 2.880643 0.729084 0.492467 5 6 0 2.880637 -0.729100 0.492463 6 6 0 1.888718 -1.416527 -0.105256 7 1 0 1.871176 2.506686 -0.104980 8 1 0 3.705979 1.229170 0.997753 9 1 0 3.705969 -1.229194 0.997747 10 1 0 1.871158 -2.506692 -0.104993 11 16 0 -1.960608 0.000000 0.609375 12 8 0 -3.145285 -0.000001 -0.148062 13 8 0 -1.531868 0.000002 1.946220 14 6 0 -0.184476 1.472774 -1.392625 15 1 0 -0.195945 2.553414 -1.387708 16 1 0 -1.010267 1.052454 -1.950241 17 6 0 -0.184483 -1.472758 -1.392639 18 1 0 -0.195959 -2.553398 -1.387730 19 1 0 -1.010270 -1.052429 -1.950254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 H 3.499706 2.187614 1.090307 2.129750 3.441840 8 H 3.962707 3.470423 2.134037 1.089302 2.184337 9 H 3.470423 3.962707 3.393932 2.184337 1.089302 10 H 2.187614 3.499706 3.923252 3.441840 2.129750 11 S 3.167492 3.167495 4.163485 4.897237 4.897234 12 O 4.045047 4.045052 5.229690 6.103577 6.103573 13 O 3.663766 3.663766 4.232674 4.702681 4.702680 14 C 2.488265 1.344289 2.441040 3.674452 4.218617 15 H 3.488151 2.136782 2.698720 4.040870 4.875993 16 H 2.783310 2.147965 3.455534 4.605493 4.927461 17 C 1.344289 2.488265 3.781998 4.218617 3.674452 18 H 2.136783 3.488151 4.663790 4.875993 4.040870 19 H 2.147965 2.783310 4.231305 4.927461 4.605493 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305726 2.458364 0.000000 10 H 1.090307 5.013378 4.305726 2.492904 0.000000 11 S 4.163478 4.634258 5.811359 5.811355 4.634247 12 O 5.229681 5.608050 7.054330 7.054324 5.608034 13 O 4.232672 4.698042 5.463102 5.463100 4.698039 14 C 3.781998 2.636799 4.572624 5.305665 4.660448 15 H 4.663790 2.433221 4.761204 5.934936 5.614530 16 H 4.231305 3.717861 5.564609 6.011609 4.937111 17 C 2.441040 4.660448 5.305665 4.572624 2.636799 18 H 2.698721 5.614530 5.934936 4.761204 2.433221 19 H 3.455534 4.937111 6.011608 5.564608 3.717861 11 12 13 14 15 11 S 0.000000 12 O 1.406120 0.000000 13 O 1.403913 2.643697 0.000000 14 C 3.054785 3.533326 3.890040 0.000000 15 H 3.690840 4.093319 4.406777 1.080712 0.000000 16 H 2.926165 2.985601 4.069660 1.081450 1.797900 17 C 3.054782 3.533317 3.890044 2.945532 4.026191 18 H 3.690834 4.093304 4.406782 4.026191 5.106812 19 H 2.926166 2.985597 4.069666 2.714689 3.739209 16 17 18 19 16 H 0.000000 17 C 2.714689 0.000000 18 H 3.739209 1.080712 0.000000 19 H 2.104883 1.081450 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437247 0.6239449 0.6184166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0588163082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106393909582E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345108 -0.000005051 -0.000485516 2 6 0.000345098 0.000005052 -0.000485500 3 6 0.000161958 -0.000011294 -0.000176711 4 6 -0.000092238 0.000009827 0.000192229 5 6 -0.000092244 -0.000009826 0.000192240 6 6 0.000161966 0.000011295 -0.000176723 7 1 0.000016242 -0.000001432 -0.000020517 8 1 -0.000028340 -0.000001985 0.000036656 9 1 -0.000028343 0.000001985 0.000036662 10 1 0.000016241 0.000001432 -0.000020517 11 16 -0.000793269 0.000000008 0.001440378 12 8 -0.000147942 -0.000000003 0.000333995 13 8 -0.001047106 -0.000000007 0.000906020 14 6 0.000499861 -0.000021333 -0.000744463 15 1 0.000043380 -0.000002580 -0.000071263 16 1 0.000048196 -0.000005026 -0.000070628 17 6 0.000499859 0.000021333 -0.000744454 18 1 0.000043384 0.000002580 -0.000071267 19 1 0.000048191 0.000005025 -0.000070621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440378 RMS 0.000358213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83962 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782434 -0.744234 -0.807136 2 6 0 0.782438 0.744240 -0.807131 3 6 0 1.891134 1.416536 -0.108137 4 6 0 2.879408 0.729093 0.495558 5 6 0 2.879402 -0.729109 0.495555 6 6 0 1.891124 -1.416542 -0.108144 7 1 0 1.874126 2.506705 -0.108864 8 1 0 3.701976 1.229156 1.005349 9 1 0 3.701967 -1.229181 1.005344 10 1 0 1.874108 -2.506711 -0.108877 11 16 0 -1.965392 0.000000 0.617939 12 8 0 -3.147036 -0.000002 -0.144216 13 8 0 -1.544413 0.000001 1.957296 14 6 0 -0.176540 1.472514 -1.404560 15 1 0 -0.187763 2.553107 -1.401130 16 1 0 -1.001269 1.051310 -1.963036 17 6 0 -0.176547 -1.472498 -1.404573 18 1 0 -0.187777 -2.553091 -1.401152 19 1 0 -1.001273 -1.051285 -1.963048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 H 3.499712 2.187611 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134036 1.089297 2.184336 9 H 3.470437 3.962714 3.393932 2.184336 1.089297 10 H 2.187611 3.499712 3.923284 3.441860 2.129747 11 S 3.183594 3.183597 4.172117 4.900882 4.900878 12 O 4.053897 4.053902 5.233645 6.104008 6.104004 13 O 3.689199 3.689198 4.251537 4.715765 4.715764 14 C 2.488075 1.344226 2.441132 3.674499 4.218574 15 H 3.488061 2.136850 2.699155 4.041286 4.876255 16 H 2.782387 2.147562 3.455436 4.605232 4.926883 17 C 1.344226 2.488075 3.781875 4.218574 3.674499 18 H 2.136850 3.488061 4.663872 4.876255 4.041286 19 H 2.147562 2.782387 4.230467 4.926882 4.605232 6 7 8 9 10 6 C 0.000000 7 H 3.923284 0.000000 8 H 3.393932 2.492918 0.000000 9 H 2.134036 4.305729 2.458337 0.000000 10 H 1.090302 5.013416 4.305729 2.492918 0.000000 11 S 4.172110 4.642598 5.812054 5.812050 4.642588 12 O 5.233636 5.612210 7.052751 7.052745 5.612194 13 O 4.251536 4.715823 5.471894 5.471892 4.715821 14 C 3.781875 2.636970 4.572721 5.305620 4.660277 15 H 4.663872 2.433822 4.761729 5.935218 5.614533 16 H 4.230468 3.718067 5.564482 6.011019 4.936113 17 C 2.441132 4.660277 5.305620 4.572721 2.636970 18 H 2.699155 5.614533 5.935218 4.761729 2.433822 19 H 3.455436 4.936113 6.011019 5.564482 3.718067 11 12 13 14 15 11 S 0.000000 12 O 1.406116 0.000000 13 O 1.403959 2.642869 0.000000 14 C 3.075515 3.546916 3.916816 0.000000 15 H 3.708768 4.105544 4.431464 1.080657 0.000000 16 H 2.948935 3.002944 4.095028 1.081428 1.798034 17 C 3.075511 3.546907 3.916820 2.945012 4.025622 18 H 3.708762 4.105529 4.431469 4.025622 5.106198 19 H 2.948935 3.002939 4.095034 2.713237 3.737538 16 17 18 19 16 H 0.000000 17 C 2.713237 0.000000 18 H 3.737538 1.080657 0.000000 19 H 2.102595 1.081428 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329746 0.6209536 0.6170363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7562271750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.107995945244E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324225 -0.000005056 -0.000452873 2 6 0.000324238 0.000005056 -0.000452900 3 6 0.000151581 -0.000011035 -0.000164457 4 6 -0.000082153 0.000009143 0.000169760 5 6 -0.000082142 -0.000009143 0.000169740 6 6 0.000151574 0.000011036 -0.000164440 7 1 0.000015002 -0.000001358 -0.000018696 8 1 -0.000026070 -0.000001879 0.000032829 9 1 -0.000026065 0.000001880 0.000032820 10 1 0.000015003 0.000001358 -0.000018697 11 16 -0.000757379 -0.000000023 0.001368175 12 8 -0.000126374 0.000000014 0.000299259 13 8 -0.001001536 0.000000007 0.000855677 14 6 0.000472828 -0.000018268 -0.000695132 15 1 0.000040978 -0.000002157 -0.000065900 16 1 0.000046237 -0.000004094 -0.000067060 17 6 0.000472836 0.000018266 -0.000695143 18 1 0.000040972 0.000002157 -0.000065890 19 1 0.000046245 0.000004094 -0.000067072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368175 RMS 0.000338279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437600 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08392 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787866 -0.744232 -0.814792 2 6 0 0.787870 0.744238 -0.814787 3 6 0 1.893531 1.416547 -0.110990 4 6 0 2.878255 0.729102 0.498462 5 6 0 2.878249 -0.729118 0.498458 6 6 0 1.893521 -1.416553 -0.110997 7 1 0 1.877024 2.506719 -0.112620 8 1 0 3.698108 1.229143 1.012619 9 1 0 3.698098 -1.229168 1.012613 10 1 0 1.877006 -2.506724 -0.112632 11 16 0 -1.970241 -0.000001 0.626574 12 8 0 -3.148643 -0.000001 -0.140573 13 8 0 -1.557146 0.000002 1.968427 14 6 0 -0.168574 1.472291 -1.416405 15 1 0 -0.179558 2.552837 -1.414323 16 1 0 -0.992137 1.050290 -1.975959 17 6 0 -0.168581 -1.472275 -1.416418 18 1 0 -0.179572 -2.552821 -1.414344 19 1 0 -0.992140 -1.050265 -1.975972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 H 3.499713 2.187609 1.090297 2.129743 3.441875 8 H 3.962720 3.470450 2.134036 1.089292 2.184334 9 H 3.470450 3.962720 3.393929 2.184334 1.089292 10 H 2.187609 3.499713 3.923307 3.441875 2.129743 11 S 3.199777 3.199780 4.180831 4.904683 4.904680 12 O 4.062580 4.062585 5.237462 6.104380 6.104376 13 O 3.714738 3.714737 4.270568 4.729182 4.729181 14 C 2.487909 1.344169 2.441208 3.674535 4.218534 15 H 3.487982 2.136912 2.699543 4.041655 4.876489 16 H 2.781551 2.147187 3.455335 4.604981 4.926350 17 C 1.344169 2.487909 3.781765 4.218534 3.674535 18 H 2.136912 3.487982 4.663945 4.876489 4.041655 19 H 2.147187 2.781551 4.229707 4.926350 4.604981 6 7 8 9 10 6 C 0.000000 7 H 3.923307 0.000000 8 H 3.393929 2.492931 0.000000 9 H 2.134036 4.305729 2.458311 0.000000 10 H 1.090297 5.013443 4.305729 2.492931 0.000000 11 S 4.180824 4.650967 5.812917 5.812913 4.650957 12 O 5.237453 5.616205 7.051145 7.051139 5.616190 13 O 4.270566 4.733699 5.481063 5.481061 4.733697 14 C 3.781765 2.637114 4.572801 5.305578 4.660127 15 H 4.663944 2.434356 4.762195 5.935470 5.614536 16 H 4.229707 3.718239 5.564349 6.010474 4.935212 17 C 2.441208 4.660127 5.305578 4.572800 2.637114 18 H 2.699543 5.614536 5.935470 4.762196 2.434356 19 H 3.455335 4.935212 6.010474 5.564349 3.718239 11 12 13 14 15 11 S 0.000000 12 O 1.406110 0.000000 13 O 1.404001 2.642110 0.000000 14 C 3.096354 3.560365 3.943711 0.000000 15 H 3.726766 4.117631 4.456200 1.080604 0.000000 16 H 2.972032 3.020310 4.120743 1.081407 1.798157 17 C 3.096350 3.560356 3.943715 2.944565 4.025128 18 H 3.726759 4.117616 4.456204 4.025128 5.105659 19 H 2.972033 3.020306 4.120749 2.711948 3.736052 16 17 18 19 16 H 0.000000 17 C 2.711948 0.000000 18 H 3.736052 1.080604 0.000000 19 H 2.100555 1.081407 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223874 0.6179611 0.6156248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4547089704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109506944906E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305645 -0.000005097 -0.000423861 2 6 0.000305628 0.000005097 -0.000423831 3 6 0.000142332 -0.000010705 -0.000153632 4 6 -0.000072815 0.000008477 0.000149964 5 6 -0.000072828 -0.000008473 0.000149989 6 6 0.000142346 0.000010704 -0.000153658 7 1 0.000013893 -0.000001279 -0.000017089 8 1 -0.000023969 -0.000001771 0.000029453 9 1 -0.000023973 0.000001771 0.000029462 10 1 0.000013893 0.000001278 -0.000017089 11 16 -0.000726208 0.000000008 0.001303659 12 8 -0.000107427 -0.000000004 0.000269209 13 8 -0.000960937 -0.000000006 0.000810514 14 6 0.000448862 -0.000015854 -0.000651551 15 1 0.000038836 -0.000001818 -0.000061210 16 1 0.000044516 -0.000003337 -0.000063794 17 6 0.000448855 0.000015855 -0.000651533 18 1 0.000038845 0.000001817 -0.000061223 19 1 0.000044507 0.000003336 -0.000063778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303659 RMS 0.000320638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476071 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32823 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793290 -0.744230 -0.822371 2 6 0 0.793295 0.744236 -0.822366 3 6 0 1.895921 1.416555 -0.113808 4 6 0 2.877187 0.729109 0.501181 5 6 0 2.877182 -0.729125 0.501178 6 6 0 1.895911 -1.416560 -0.113816 7 1 0 1.879872 2.506727 -0.116250 8 1 0 3.694377 1.229131 1.019567 9 1 0 3.694368 -1.229156 1.019562 10 1 0 1.879854 -2.506732 -0.116264 11 16 0 -1.975155 0.000000 0.635274 12 8 0 -3.150112 -0.000001 -0.137123 13 8 0 -1.570064 0.000001 1.979604 14 6 0 -0.160580 1.472099 -1.428160 15 1 0 -0.171334 2.552601 -1.427299 16 1 0 -0.982877 1.049380 -1.988995 17 6 0 -0.160587 -1.472083 -1.428173 18 1 0 -0.171347 -2.552585 -1.427321 19 1 0 -0.982880 -1.049355 -1.989007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 H 3.499712 2.187607 1.090293 2.129738 3.441886 8 H 3.962726 3.470464 2.134037 1.089287 2.184332 9 H 3.470464 3.962726 3.393924 2.184332 1.089287 10 H 2.187607 3.499712 3.923321 3.441886 2.129738 11 S 3.216038 3.216040 4.189628 4.908646 4.908643 12 O 4.071101 4.071106 5.241147 6.104700 6.104696 13 O 3.740373 3.740372 4.289761 4.742929 4.742928 14 C 2.487762 1.344116 2.441271 3.674564 4.218498 15 H 3.487912 2.136969 2.699890 4.041985 4.876699 16 H 2.780794 2.146840 3.455231 4.604741 4.925859 17 C 1.344116 2.487762 3.781667 4.218498 3.674564 18 H 2.136969 3.487912 4.664009 4.876699 4.041985 19 H 2.146840 2.780794 4.229016 4.925859 4.604741 6 7 8 9 10 6 C 0.000000 7 H 3.923321 0.000000 8 H 3.393924 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013459 4.305727 2.492942 0.000000 11 S 4.189622 4.659367 5.813953 5.813948 4.659357 12 O 5.241139 5.620041 7.049520 7.049514 5.620026 13 O 4.289760 4.751667 5.490608 5.490606 4.751664 14 C 3.781667 2.637235 4.572866 5.305539 4.659993 15 H 4.664009 2.434831 4.762610 5.935694 5.614538 16 H 4.229016 3.718381 5.564213 6.009972 4.934398 17 C 2.441271 4.659993 5.305539 4.572866 2.637234 18 H 2.699890 5.614538 5.935694 4.762610 2.434831 19 H 3.455231 4.934398 6.009972 5.564213 3.718381 11 12 13 14 15 11 S 0.000000 12 O 1.406101 0.000000 13 O 1.404038 2.641417 0.000000 14 C 3.117293 3.573676 3.970714 0.000000 15 H 3.744830 4.129582 4.480982 1.080556 0.000000 16 H 2.995430 3.037687 4.146777 1.081387 1.798270 17 C 3.117290 3.573667 3.970718 2.944182 4.024698 18 H 3.744824 4.129568 4.480987 4.024698 5.105185 19 H 2.995430 3.037682 4.146782 2.710804 3.734730 16 17 18 19 16 H 0.000000 17 C 2.710804 0.000000 18 H 3.734730 1.080556 0.000000 19 H 2.098736 1.081387 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119703 0.6149678 0.6141814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1543640932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110937438184E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289140 -0.000005132 -0.000398116 2 6 0.000289160 0.000005131 -0.000398154 3 6 0.000134241 -0.000010322 -0.000144254 4 6 -0.000064400 0.000007861 0.000132735 5 6 -0.000064383 -0.000007863 0.000132702 6 6 0.000134230 0.000010325 -0.000144226 7 1 0.000012920 -0.000001202 -0.000015700 8 1 -0.000022086 -0.000001673 0.000026534 9 1 -0.000022081 0.000001673 0.000026522 10 1 0.000012920 0.000001202 -0.000015699 11 16 -0.000698659 -0.000000018 0.001245738 12 8 -0.000090887 0.000000012 0.000243542 13 8 -0.000924962 0.000000004 0.000769949 14 6 0.000427514 -0.000013962 -0.000612906 15 1 0.000036943 -0.000001544 -0.000057126 16 1 0.000042959 -0.000002719 -0.000060743 17 6 0.000427527 0.000013960 -0.000612926 18 1 0.000036932 0.000001544 -0.000057111 19 1 0.000042971 0.000002721 -0.000060763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245738 RMS 0.000305004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509737 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57254 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798708 -0.744226 -0.829873 2 6 0 0.798712 0.744232 -0.829868 3 6 0 1.898306 1.416558 -0.116598 4 6 0 2.876204 0.729115 0.503725 5 6 0 2.876199 -0.729131 0.503721 6 6 0 1.898296 -1.416564 -0.116605 7 1 0 1.882674 2.506731 -0.119768 8 1 0 3.690783 1.229120 1.026210 9 1 0 3.690774 -1.229145 1.026204 10 1 0 1.882656 -2.506736 -0.119781 11 16 0 -1.980131 -0.000001 0.644033 12 8 0 -3.151451 -0.000001 -0.133848 13 8 0 -1.583164 0.000002 1.990818 14 6 0 -0.152562 1.471934 -1.439824 15 1 0 -0.163094 2.552392 -1.440072 16 1 0 -0.973502 1.048568 -2.002121 17 6 0 -0.152569 -1.471918 -1.439837 18 1 0 -0.163108 -2.552376 -1.440093 19 1 0 -0.973504 -1.048543 -2.002134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 H 3.499707 2.187606 1.090289 2.129733 3.441894 8 H 3.962732 3.470478 2.134037 1.089282 2.184329 9 H 3.470478 3.962732 3.393919 2.184329 1.089282 10 H 2.187606 3.499707 3.923327 3.441894 2.129733 11 S 3.232370 3.232373 4.198509 4.912768 4.912765 12 O 4.079469 4.079474 5.244710 6.104976 6.104972 13 O 3.766097 3.766096 4.309115 4.756997 4.756996 14 C 2.487632 1.344068 2.441322 3.674586 4.218465 15 H 3.487850 2.137022 2.700199 4.042279 4.876887 16 H 2.780108 2.146518 3.455126 4.604514 4.925409 17 C 1.344068 2.487632 3.781580 4.218465 3.674586 18 H 2.137023 3.487850 4.664066 4.876887 4.042279 19 H 2.146518 2.780107 4.228388 4.925409 4.604514 6 7 8 9 10 6 C 0.000000 7 H 3.923327 0.000000 8 H 3.393919 2.492953 0.000000 9 H 2.134037 4.305722 2.458265 0.000000 10 H 1.090289 5.013467 4.305722 2.492953 0.000000 11 S 4.198502 4.667800 5.815158 5.815154 4.667789 12 O 5.244701 5.623728 7.047882 7.047876 5.623713 13 O 4.309113 4.769727 5.500520 5.500518 4.769724 14 C 3.781580 2.637335 4.572919 5.305502 4.659875 15 H 4.664066 2.435253 4.762979 5.935895 5.614539 16 H 4.228388 3.718499 5.564076 6.009509 4.933663 17 C 2.441322 4.659875 5.305502 4.572919 2.637336 18 H 2.700199 5.614539 5.935895 4.762979 2.435253 19 H 3.455126 4.933662 6.009509 5.564076 3.718499 11 12 13 14 15 11 S 0.000000 12 O 1.406090 0.000000 13 O 1.404070 2.640782 0.000000 14 C 3.138321 3.586850 3.997813 0.000000 15 H 3.762954 4.141401 4.505808 1.080510 0.000000 16 H 3.019094 3.055062 4.173097 1.081369 1.798373 17 C 3.138318 3.586842 3.997817 2.943851 4.024324 18 H 3.762948 4.141387 4.505812 4.024324 5.104768 19 H 3.019096 3.055059 4.173104 2.709786 3.733552 16 17 18 19 16 H 0.000000 17 C 2.709786 0.000000 18 H 3.733552 1.080510 0.000000 19 H 2.097110 1.081369 1.798373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017292 0.6127058 0.6119741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8553015744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112296667443E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274602 -0.000005167 -0.000375458 2 6 0.000274579 0.000005167 -0.000375417 3 6 0.000127165 -0.000009941 -0.000136126 4 6 -0.000056891 0.000007293 0.000117742 5 6 -0.000056907 -0.000007289 0.000117774 6 6 0.000127179 0.000009939 -0.000136159 7 1 0.000012074 -0.000001131 -0.000014505 8 1 -0.000020395 -0.000001579 0.000023989 9 1 -0.000020399 0.000001579 0.000023999 10 1 0.000012076 0.000001131 -0.000014507 11 16 -0.000673936 0.000000008 0.001193518 12 8 -0.000076510 -0.000000006 0.000221788 13 8 -0.000893096 -0.000000004 0.000733425 14 6 0.000408432 -0.000012468 -0.000578586 15 1 0.000035228 -0.000001323 -0.000053513 16 1 0.000041574 -0.000002222 -0.000057947 17 6 0.000408423 0.000012470 -0.000578564 18 1 0.000035242 0.000001322 -0.000053530 19 1 0.000041559 0.000002220 -0.000057923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193518 RMS 0.000291110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542236 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81684 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804120 -0.744221 -0.837303 2 6 0 0.804124 0.744226 -0.837297 3 6 0 1.900690 1.416559 -0.119361 4 6 0 2.875303 0.729121 0.506103 5 6 0 2.875298 -0.729137 0.506099 6 6 0 1.900680 -1.416565 -0.119370 7 1 0 1.885437 2.506731 -0.123185 8 1 0 3.687320 1.229110 1.032566 9 1 0 3.687311 -1.229135 1.032560 10 1 0 1.885420 -2.506737 -0.123199 11 16 0 -1.985164 -0.000001 0.652843 12 8 0 -3.152666 -0.000001 -0.130733 13 8 0 -1.596442 0.000001 2.002061 14 6 0 -0.144524 1.471791 -1.451396 15 1 0 -0.154844 2.552208 -1.452649 16 1 0 -0.964022 1.047840 -2.015319 17 6 0 -0.144531 -1.471775 -1.451409 18 1 0 -0.154857 -2.552192 -1.452671 19 1 0 -0.964025 -1.047815 -2.015331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 H 3.499700 2.187605 1.090285 2.129727 3.441898 8 H 3.962737 3.470492 2.134039 1.089277 2.184326 9 H 3.470492 3.962737 3.393911 2.184326 1.089277 10 H 2.187605 3.499700 3.923328 3.441898 2.129727 11 S 3.248769 3.248772 4.207470 4.917041 4.917038 12 O 4.087697 4.087701 5.248160 6.105211 6.105207 13 O 3.791906 3.791906 4.328626 4.771374 4.771373 14 C 2.487517 1.344024 2.441365 3.674604 4.218435 15 H 3.487794 2.137072 2.700477 4.042543 4.877056 16 H 2.779483 2.146219 3.455023 4.604299 4.924995 17 C 1.344024 2.487517 3.781501 4.218435 3.674604 18 H 2.137072 3.487794 4.664116 4.877056 4.042542 19 H 2.146219 2.779484 4.227817 4.924995 4.604299 6 7 8 9 10 6 C 0.000000 7 H 3.923328 0.000000 8 H 3.393911 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090285 5.013468 4.305716 2.492962 0.000000 11 S 4.207464 4.676267 5.816526 5.816521 4.676257 12 O 5.248152 5.627277 7.046233 7.046226 5.627263 13 O 4.328625 4.787885 5.510787 5.510785 4.787883 14 C 3.781501 2.637420 4.572962 5.305468 4.659770 15 H 4.664116 2.435629 4.763308 5.936074 5.614538 16 H 4.227817 3.718595 5.563941 6.009083 4.932996 17 C 2.441365 4.659770 5.305468 4.572962 2.637420 18 H 2.700477 5.614538 5.936074 4.763308 2.435629 19 H 3.455023 4.932996 6.009083 5.563941 3.718595 11 12 13 14 15 11 S 0.000000 12 O 1.406077 0.000000 13 O 1.404100 2.640198 0.000000 14 C 3.159422 3.599895 4.024996 0.000000 15 H 3.781129 4.153092 4.530672 1.080467 0.000000 16 H 3.042991 3.072426 4.199675 1.081352 1.798469 17 C 3.159419 3.599887 4.025000 2.943566 4.023997 18 H 3.781123 4.153078 4.530677 4.023997 5.104400 19 H 3.042990 3.072421 4.199680 2.708878 3.732499 16 17 18 19 16 H 0.000000 17 C 2.708878 0.000000 18 H 3.732499 1.080467 0.000000 19 H 2.095655 1.081352 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916684 0.6111982 0.6089809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5576299817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113592623816E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261686 -0.000005190 -0.000355360 2 6 0.000261705 0.000005189 -0.000355398 3 6 0.000121055 -0.000009567 -0.000129165 4 6 -0.000050342 0.000006803 0.000104818 5 6 -0.000050325 -0.000006805 0.000104784 6 6 0.000121049 0.000009570 -0.000129143 7 1 0.000011348 -0.000001067 -0.000013498 8 1 -0.000018910 -0.000001497 0.000021804 9 1 -0.000018907 0.000001496 0.000021795 10 1 0.000011347 0.000001067 -0.000013497 11 16 -0.000651460 -0.000000019 0.001146229 12 8 -0.000063980 0.000000019 0.000203449 13 8 -0.000864777 -0.000000001 0.000700357 14 6 0.000391264 -0.000011298 -0.000547921 15 1 0.000033703 -0.000001144 -0.000050347 16 1 0.000040282 -0.000001815 -0.000055307 17 6 0.000391275 0.000011294 -0.000547939 18 1 0.000033690 0.000001145 -0.000050331 19 1 0.000040297 0.000001818 -0.000055330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146229 RMS 0.000278705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590139 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06115 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809529 -0.744214 -0.844665 2 6 0 0.809534 0.744220 -0.844659 3 6 0 1.903075 1.416558 -0.122107 4 6 0 2.874480 0.729126 0.508327 5 6 0 2.874475 -0.729142 0.508323 6 6 0 1.903065 -1.416564 -0.122115 7 1 0 1.888168 2.506729 -0.126518 8 1 0 3.683979 1.229101 1.038656 9 1 0 3.683970 -1.229125 1.038650 10 1 0 1.888150 -2.506734 -0.126531 11 16 0 -1.990248 -0.000001 0.661696 12 8 0 -3.153767 -0.000001 -0.127759 13 8 0 -1.609894 0.000001 2.013326 14 6 0 -0.136469 1.471667 -1.462875 15 1 0 -0.146587 2.552045 -1.465041 16 1 0 -0.954451 1.047187 -2.028567 17 6 0 -0.136476 -1.471651 -1.462888 18 1 0 -0.146601 -2.552029 -1.465062 19 1 0 -0.954453 -1.047162 -2.028580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 H 3.499689 2.187605 1.090281 2.129721 3.441900 8 H 3.962742 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393904 2.184322 1.089271 10 H 2.187605 3.499689 3.923323 3.441900 2.129721 11 S 3.265230 3.265233 4.216509 4.921455 4.921452 12 O 4.095794 4.095799 5.251507 6.105407 6.105403 13 O 3.817798 3.817797 4.348294 4.786048 4.786047 14 C 2.487414 1.343983 2.441400 3.674618 4.218407 15 H 3.487743 2.137117 2.700726 4.042779 4.877209 16 H 2.778915 2.145942 3.454921 4.604097 4.924614 17 C 1.343983 2.487414 3.781430 4.218407 3.674618 18 H 2.137117 3.487743 4.664159 4.877209 4.042779 19 H 2.145942 2.778915 4.227295 4.924614 4.604097 6 7 8 9 10 6 C 0.000000 7 H 3.923323 0.000000 8 H 3.393904 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013463 4.305708 2.492970 0.000000 11 S 4.216503 4.684771 5.818044 5.818039 4.684761 12 O 5.251499 5.630702 7.044571 7.044565 5.630688 13 O 4.348293 4.806148 5.521391 5.521389 4.806145 14 C 3.781430 2.637490 4.572998 5.305436 4.659675 15 H 4.664159 2.435965 4.763603 5.936235 5.614535 16 H 4.227295 3.718674 5.563810 6.008690 4.932390 17 C 2.441400 4.659675 5.305436 4.572998 2.637490 18 H 2.700726 5.614536 5.936235 4.763603 2.435966 19 H 3.454921 4.932390 6.008690 5.563810 3.718674 11 12 13 14 15 11 S 0.000000 12 O 1.406065 0.000000 13 O 1.404127 2.639657 0.000000 14 C 3.180582 3.612815 4.052253 0.000000 15 H 3.799346 4.164660 4.555572 1.080427 0.000000 16 H 3.067082 3.089768 4.226477 1.081335 1.798556 17 C 3.180579 3.612807 4.052257 2.943319 4.023709 18 H 3.799340 4.164646 4.555576 4.023709 5.104073 19 H 3.067084 3.089765 4.226483 2.708066 3.731556 16 17 18 19 16 H 0.000000 17 C 2.708066 0.000000 18 H 3.731556 1.080427 0.000000 19 H 2.094348 1.081336 1.798556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817913 0.6096591 0.6059893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2614553709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114832109336E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250274 -0.000005187 -0.000337605 2 6 0.000250254 0.000005189 -0.000337567 3 6 0.000115713 -0.000009217 -0.000123137 4 6 -0.000044625 0.000006366 0.000093587 5 6 -0.000044636 -0.000006363 0.000093611 6 6 0.000115722 0.000009215 -0.000123163 7 1 0.000010724 -0.000001013 -0.000012641 8 1 -0.000017603 -0.000001420 0.000019893 9 1 -0.000017606 0.000001420 0.000019901 10 1 0.000010725 0.000001013 -0.000012643 11 16 -0.000630758 0.000000010 0.001103169 12 8 -0.000053019 -0.000000007 0.000187989 13 8 -0.000839416 -0.000000004 0.000670226 14 6 0.000375716 -0.000010368 -0.000520432 15 1 0.000032297 -0.000001000 -0.000047505 16 1 0.000039117 -0.000001488 -0.000052886 17 6 0.000375709 0.000010371 -0.000520415 18 1 0.000032310 0.000001000 -0.000047520 19 1 0.000039103 0.000001485 -0.000052862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103169 RMS 0.000267555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653665 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30545 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814938 -0.744207 -0.851964 2 6 0 0.814942 0.744213 -0.851959 3 6 0 1.905465 1.416555 -0.124839 4 6 0 2.873728 0.729130 0.510409 5 6 0 2.873723 -0.729146 0.510405 6 6 0 1.905455 -1.416560 -0.124847 7 1 0 1.890874 2.506724 -0.129780 8 1 0 3.680749 1.229092 1.044502 9 1 0 3.680740 -1.229116 1.044496 10 1 0 1.890856 -2.506729 -0.129794 11 16 0 -1.995377 -0.000001 0.670587 12 8 0 -3.154760 -0.000001 -0.124908 13 8 0 -1.623517 0.000001 2.024606 14 6 0 -0.128402 1.471559 -1.474261 15 1 0 -0.138330 2.551899 -1.477256 16 1 0 -0.944800 1.046597 -2.041849 17 6 0 -0.128409 -1.471543 -1.474274 18 1 0 -0.138343 -2.551883 -1.477278 19 1 0 -0.944803 -1.046572 -2.041860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 H 3.499677 2.187605 1.090278 2.129715 3.441901 8 H 3.962747 3.470522 2.134042 1.089266 2.184318 9 H 3.470522 3.962747 3.393895 2.184318 1.089266 10 H 2.187605 3.499677 3.923314 3.441901 2.129715 11 S 3.281748 3.281751 4.225624 4.925999 4.925996 12 O 4.103773 4.103778 5.254761 6.105566 6.105562 13 O 3.843769 3.843768 4.368117 4.801003 4.801003 14 C 2.487321 1.343946 2.441430 3.674629 4.218383 15 H 3.487696 2.137159 2.700950 4.042993 4.877346 16 H 2.778395 2.145685 3.454823 4.603907 4.924264 17 C 1.343946 2.487321 3.781366 4.218383 3.674629 18 H 2.137159 3.487696 4.664197 4.877346 4.042993 19 H 2.145685 2.778395 4.226818 4.924264 4.603907 6 7 8 9 10 6 C 0.000000 7 H 3.923314 0.000000 8 H 3.393895 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090278 5.013453 4.305699 2.492977 0.000000 11 S 4.225618 4.693314 5.819698 5.819694 4.693304 12 O 5.254752 5.634014 7.042896 7.042890 5.634000 13 O 4.368116 4.824518 5.532315 5.532313 4.824516 14 C 3.781366 2.637550 4.573029 5.305407 4.659589 15 H 4.664197 2.436267 4.763869 5.936380 5.614532 16 H 4.226818 3.718739 5.563683 6.008329 4.931838 17 C 2.441430 4.659589 5.305407 4.573028 2.637550 18 H 2.700950 5.614532 5.936379 4.763869 2.436267 19 H 3.454823 4.931838 6.008329 5.563683 3.718739 11 12 13 14 15 11 S 0.000000 12 O 1.406052 0.000000 13 O 1.404154 2.639151 0.000000 14 C 3.201789 3.625616 4.079574 0.000000 15 H 3.817596 4.176110 4.580502 1.080389 0.000000 16 H 3.091340 3.107081 4.253478 1.081320 1.798636 17 C 3.201786 3.625607 4.079578 2.943102 4.023455 18 H 3.817591 4.176096 4.580507 4.023455 5.103781 19 H 3.091340 3.107077 4.253482 2.707335 3.730706 16 17 18 19 16 H 0.000000 17 C 2.707335 0.000000 18 H 3.730706 1.080389 0.000000 19 H 2.093169 1.081320 1.798636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720996 0.6080892 0.6030003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9668791580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116020823071E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240020 -0.000005180 -0.000321685 2 6 0.000240039 0.000005179 -0.000321719 3 6 0.000111056 -0.000008890 -0.000117944 4 6 -0.000039718 0.000006004 0.000083881 5 6 -0.000039705 -0.000006006 0.000083855 6 6 0.000111054 0.000008892 -0.000117923 7 1 0.000010187 -0.000000965 -0.000011919 8 1 -0.000016464 -0.000001357 0.000018243 9 1 -0.000016460 0.000001356 0.000018235 10 1 0.000010186 0.000000965 -0.000011917 11 16 -0.000611453 -0.000000020 0.001063699 12 8 -0.000043341 0.000000019 0.000174902 13 8 -0.000816458 0.000000001 0.000642533 14 6 0.000361494 -0.000009635 -0.000495544 15 1 0.000031030 -0.000000885 -0.000044990 16 1 0.000037998 -0.000001221 -0.000050574 17 6 0.000361505 0.000009632 -0.000495562 18 1 0.000031018 0.000000885 -0.000044976 19 1 0.000038011 0.000001225 -0.000050595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063699 RMS 0.000257445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738556 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54976 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820347 -0.744199 -0.859206 2 6 0 0.820351 0.744205 -0.859201 3 6 0 1.907861 1.416550 -0.127564 4 6 0 2.873042 0.729133 0.512360 5 6 0 2.873037 -0.729149 0.512356 6 6 0 1.907851 -1.416555 -0.127572 7 1 0 1.893562 2.506717 -0.132987 8 1 0 3.677621 1.229083 1.050125 9 1 0 3.677612 -1.229108 1.050119 10 1 0 1.893544 -2.506723 -0.133000 11 16 0 -2.000545 -0.000001 0.679509 12 8 0 -3.155650 -0.000001 -0.122166 13 8 0 -1.637306 0.000001 2.035893 14 6 0 -0.120326 1.471463 -1.485556 15 1 0 -0.130075 2.551767 -1.489304 16 1 0 -0.935082 1.046062 -2.055143 17 6 0 -0.120333 -1.471447 -1.485569 18 1 0 -0.130088 -2.551751 -1.489325 19 1 0 -0.935084 -1.046037 -2.055156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 H 3.499663 2.187605 1.090275 2.129709 3.441899 8 H 3.962752 3.470536 2.134044 1.089261 2.184314 9 H 3.470536 3.962752 3.393886 2.184314 1.089261 10 H 2.187605 3.499663 3.923302 3.441899 2.129709 11 S 3.298318 3.298321 4.234810 4.930661 4.930658 12 O 4.111644 4.111648 5.257927 6.105685 6.105681 13 O 3.869819 3.869818 4.388094 4.816226 4.816225 14 C 2.487235 1.343912 2.441454 3.674639 4.218361 15 H 3.487652 2.137199 2.701154 4.043187 4.877472 16 H 2.777918 2.145447 3.454728 4.603729 4.923941 17 C 1.343912 2.487235 3.781306 4.218361 3.674639 18 H 2.137199 3.487652 4.664229 4.877472 4.043187 19 H 2.145447 2.777918 4.226379 4.923941 4.603729 6 7 8 9 10 6 C 0.000000 7 H 3.923302 0.000000 8 H 3.393886 2.492984 0.000000 9 H 2.134044 4.305690 2.458192 0.000000 10 H 1.090275 5.013439 4.305690 2.492984 0.000000 11 S 4.234804 4.701898 5.821475 5.821470 4.701888 12 O 5.257918 5.637224 7.041201 7.041195 5.637210 13 O 4.388093 4.843005 5.543540 5.543538 4.843002 14 C 3.781306 2.637600 4.573054 5.305381 4.659510 15 H 4.664229 2.436540 4.764109 5.936511 5.614526 16 H 4.226380 3.718793 5.563561 6.007994 4.931332 17 C 2.441454 4.659510 5.305381 4.573054 2.637600 18 H 2.701154 5.614526 5.936511 4.764109 2.436540 19 H 3.454728 4.931332 6.007994 5.563561 3.718793 11 12 13 14 15 11 S 0.000000 12 O 1.406041 0.000000 13 O 1.404180 2.638671 0.000000 14 C 3.223032 3.638301 4.106949 0.000000 15 H 3.835873 4.187445 4.605461 1.080354 0.000000 16 H 3.115731 3.124352 4.280647 1.081306 1.798710 17 C 3.223029 3.638293 4.106954 2.942910 4.023228 18 H 3.835867 4.187431 4.605465 4.023228 5.103518 19 H 3.115732 3.124349 4.280654 2.706674 3.729936 16 17 18 19 16 H 0.000000 17 C 2.706674 0.000000 18 H 3.729936 1.080354 0.000000 19 H 2.092099 1.081306 1.798710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625942 0.6064895 0.6000152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6739996173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.117163441335E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230808 -0.000005149 -0.000307407 2 6 0.000230786 0.000005151 -0.000307369 3 6 0.000106913 -0.000008598 -0.000113365 4 6 -0.000035462 0.000005681 0.000075370 5 6 -0.000035473 -0.000005678 0.000075394 6 6 0.000106921 0.000008597 -0.000113390 7 1 0.000009718 -0.000000925 -0.000011298 8 1 -0.000015462 -0.000001297 0.000016781 9 1 -0.000015465 0.000001297 0.000016787 10 1 0.000009720 0.000000924 -0.000011302 11 16 -0.000593205 0.000000012 0.001027196 12 8 -0.000034695 -0.000000007 0.000163739 13 8 -0.000795403 -0.000000005 0.000616842 14 6 0.000348360 -0.000009047 -0.000472873 15 1 0.000029832 -0.000000792 -0.000042688 16 1 0.000036962 -0.000001010 -0.000048442 17 6 0.000348352 0.000009050 -0.000472854 18 1 0.000029844 0.000000792 -0.000042701 19 1 0.000036948 0.000001006 -0.000048420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027196 RMS 0.000248181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843431 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79407 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825759 -0.744190 -0.866397 2 6 0 0.825763 0.744196 -0.866391 3 6 0 1.910266 1.416543 -0.130286 4 6 0 2.872415 0.729136 0.514192 5 6 0 2.872410 -0.729152 0.514188 6 6 0 1.910256 -1.416549 -0.130295 7 1 0 1.896236 2.506709 -0.136150 8 1 0 3.674583 1.229076 1.055546 9 1 0 3.674574 -1.229100 1.055540 10 1 0 1.896219 -2.506714 -0.136165 11 16 0 -2.005746 -0.000001 0.688457 12 8 0 -3.156441 -0.000001 -0.119518 13 8 0 -1.651259 0.000001 2.047184 14 6 0 -0.112244 1.471377 -1.496759 15 1 0 -0.121827 2.551647 -1.501191 16 1 0 -0.925306 1.045574 -2.068439 17 6 0 -0.112251 -1.471361 -1.496772 18 1 0 -0.121839 -2.551631 -1.501213 19 1 0 -0.925309 -1.045549 -2.068450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 H 3.499647 2.187605 1.090271 2.129703 3.441896 8 H 3.962757 3.470551 2.134047 1.089256 2.184309 9 H 3.470551 3.962757 3.393876 2.184309 1.089256 10 H 2.187605 3.499647 3.923287 3.441896 2.129703 11 S 3.314937 3.314940 4.244064 4.935429 4.935426 12 O 4.119413 4.119417 5.261011 6.105762 6.105759 13 O 3.895945 3.895944 4.408222 4.831700 4.831700 14 C 2.487156 1.343880 2.441476 3.674648 4.218341 15 H 3.487610 2.137235 2.701340 4.043364 4.877586 16 H 2.777479 2.145225 3.454637 4.603563 4.923642 17 C 1.343880 2.487156 3.781250 4.218340 3.674648 18 H 2.137235 3.487610 4.664257 4.877586 4.043364 19 H 2.145225 2.777479 4.225975 4.923642 4.603563 6 7 8 9 10 6 C 0.000000 7 H 3.923287 0.000000 8 H 3.393876 2.492991 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492991 0.000000 11 S 4.244059 4.710524 5.823359 5.823355 4.710514 12 O 5.261003 5.640339 7.039481 7.039475 5.640325 13 O 4.408222 4.861610 5.555048 5.555046 4.861608 14 C 3.781250 2.637644 4.573077 5.305356 4.659437 15 H 4.664257 2.436788 4.764328 5.936630 5.614519 16 H 4.225975 3.718838 5.563446 6.007685 4.930866 17 C 2.441476 4.659437 5.305356 4.573077 2.637644 18 H 2.701340 5.614519 5.936630 4.764328 2.436788 19 H 3.454637 4.930866 6.007685 5.563446 3.718838 11 12 13 14 15 11 S 0.000000 12 O 1.406031 0.000000 13 O 1.404208 2.638213 0.000000 14 C 3.244298 3.650874 4.134374 0.000000 15 H 3.854169 4.198668 4.630445 1.080321 0.000000 16 H 3.140231 3.141574 4.307967 1.081293 1.798778 17 C 3.244295 3.650866 4.134377 2.942738 4.023022 18 H 3.854163 4.198655 4.630450 4.023022 5.103277 19 H 3.140231 3.141569 4.307971 2.706071 3.729234 16 17 18 19 16 H 0.000000 17 C 2.706071 0.000000 18 H 3.729234 1.080321 0.000000 19 H 2.091123 1.081293 1.798778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532752 0.6048610 0.5970351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3829079203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118263736468E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222314 -0.000005126 -0.000294313 2 6 0.000222334 0.000005124 -0.000294351 3 6 0.000103220 -0.000008327 -0.000109338 4 6 -0.000031831 0.000005419 0.000067922 5 6 -0.000031818 -0.000005421 0.000067897 6 6 0.000103218 0.000008329 -0.000109322 7 1 0.000009314 -0.000000889 -0.000010771 8 1 -0.000014586 -0.000001246 0.000015497 9 1 -0.000014583 0.000001246 0.000015492 10 1 0.000009313 0.000000890 -0.000010768 11 16 -0.000575720 -0.000000025 0.000993107 12 8 -0.000026852 0.000000020 0.000154106 13 8 -0.000775812 0.000000004 0.000592739 14 6 0.000336069 -0.000008584 -0.000451941 15 1 0.000028738 -0.000000718 -0.000040621 16 1 0.000035932 -0.000000829 -0.000046373 17 6 0.000336081 0.000008581 -0.000451961 18 1 0.000028725 0.000000719 -0.000040607 19 1 0.000035945 0.000000834 -0.000046394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993107 RMS 0.000239589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971877 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03838 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831174 -0.744181 -0.873540 2 6 0 0.831178 0.744187 -0.873534 3 6 0 1.912681 1.416536 -0.133010 4 6 0 2.871842 0.729139 0.515912 5 6 0 2.871836 -0.729155 0.515908 6 6 0 1.912671 -1.416542 -0.133018 7 1 0 1.898905 2.506699 -0.139282 8 1 0 3.671625 1.229068 1.060781 9 1 0 3.671616 -1.229093 1.060775 10 1 0 1.898887 -2.506705 -0.139296 11 16 0 -2.010974 -0.000001 0.697429 12 8 0 -3.157135 0.000000 -0.116953 13 8 0 -1.665372 0.000001 2.058472 14 6 0 -0.104161 1.471299 -1.507872 15 1 0 -0.113588 2.551536 -1.512928 16 1 0 -0.915485 1.045125 -2.081717 17 6 0 -0.104167 -1.471283 -1.507886 18 1 0 -0.113601 -2.551520 -1.512949 19 1 0 -0.915487 -1.045100 -2.081730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 H 3.499629 2.187605 1.090268 2.129697 3.441892 8 H 3.962761 3.470566 2.134050 1.089250 2.184304 9 H 3.470566 3.962761 3.393867 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129697 11 S 3.331599 3.331602 4.253384 4.940292 4.940289 12 O 4.127085 4.127090 5.264016 6.105794 6.105790 13 O 3.922147 3.922147 4.428502 4.847416 4.847415 14 C 2.487083 1.343851 2.441494 3.674656 4.218322 15 H 3.487570 2.137269 2.701511 4.043528 4.877691 16 H 2.777071 2.145018 3.454551 4.603408 4.923365 17 C 1.343851 2.487082 3.781198 4.218322 3.674656 18 H 2.137269 3.487570 4.664281 4.877691 4.043528 19 H 2.145018 2.777071 4.225600 4.923365 4.603408 6 7 8 9 10 6 C 0.000000 7 H 3.923270 0.000000 8 H 3.393867 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 S 4.253378 4.719194 5.825339 5.825335 4.719183 12 O 5.264008 5.643366 7.037729 7.037724 5.643352 13 O 4.428500 4.880341 5.566824 5.566822 4.880338 14 C 3.781198 2.637682 4.573097 5.305333 4.659369 15 H 4.664281 2.437015 4.764530 5.936739 5.614510 16 H 4.225600 3.718876 5.563336 6.007397 4.930435 17 C 2.441494 4.659369 5.305333 4.573097 2.637682 18 H 2.701511 5.614510 5.936740 4.764530 2.437015 19 H 3.454551 4.930434 6.007397 5.563336 3.718876 11 12 13 14 15 11 S 0.000000 12 O 1.406024 0.000000 13 O 1.404237 2.637771 0.000000 14 C 3.265580 3.663336 4.161840 0.000000 15 H 3.872479 4.209782 4.655455 1.080290 0.000000 16 H 3.164812 3.158731 4.335410 1.081281 1.798842 17 C 3.265577 3.663329 4.161844 2.942582 4.022833 18 H 3.872473 4.209769 4.655460 4.022833 5.103056 19 H 3.164814 3.158728 4.335417 2.705518 3.728588 16 17 18 19 16 H 0.000000 17 C 2.705518 0.000000 18 H 3.728588 1.080290 0.000000 19 H 2.090226 1.081281 1.798842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441421 0.6032048 0.5940613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0936906456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119324677813E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214474 -0.000005069 -0.000282299 2 6 0.000214454 0.000005072 -0.000282261 3 6 0.000099838 -0.000008083 -0.000105683 4 6 -0.000028659 0.000005181 0.000061267 5 6 -0.000028668 -0.000005179 0.000061286 6 6 0.000099843 0.000008082 -0.000105703 7 1 0.000008948 -0.000000859 -0.000010302 8 1 -0.000013805 -0.000001203 0.000014339 9 1 -0.000013807 0.000001202 0.000014344 10 1 0.000008950 0.000000859 -0.000010307 11 16 -0.000558776 0.000000002 0.000960935 12 8 -0.000019602 -0.000000002 0.000145655 13 8 -0.000757288 0.000000000 0.000569868 14 6 0.000324424 -0.000008193 -0.000432452 15 1 0.000027680 -0.000000659 -0.000038689 16 1 0.000034951 -0.000000692 -0.000044442 17 6 0.000324414 0.000008196 -0.000432431 18 1 0.000027693 0.000000659 -0.000038702 19 1 0.000034939 0.000000687 -0.000044422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960935 RMS 0.000231517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120676 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28269 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836593 -0.744171 -0.880639 2 6 0 0.836598 0.744177 -0.880633 3 6 0 1.915107 1.416528 -0.135740 4 6 0 2.871317 0.729141 0.517530 5 6 0 2.871312 -0.729157 0.517526 6 6 0 1.915098 -1.416534 -0.135749 7 1 0 1.901570 2.506689 -0.142391 8 1 0 3.668740 1.229061 1.065846 9 1 0 3.668731 -1.229085 1.065840 10 1 0 1.901553 -2.506695 -0.142406 11 16 0 -2.016226 -0.000001 0.706421 12 8 0 -3.157731 -0.000001 -0.114464 13 8 0 -1.679643 0.000001 2.069755 14 6 0 -0.096078 1.471227 -1.518896 15 1 0 -0.105362 2.551433 -1.524521 16 1 0 -0.905626 1.044710 -2.094968 17 6 0 -0.096085 -1.471211 -1.518909 18 1 0 -0.105375 -2.551417 -1.524543 19 1 0 -0.905629 -1.044685 -2.094979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 H 3.499610 2.187605 1.090265 2.129691 3.441887 8 H 3.962765 3.470580 2.134053 1.089245 2.184299 9 H 3.470580 3.962765 3.393857 2.184299 1.089245 10 H 2.187605 3.499610 3.923252 3.441887 2.129691 11 S 3.348302 3.348304 4.262765 4.945240 4.945237 12 O 4.134664 4.134668 5.266943 6.105775 6.105771 13 O 3.948425 3.948424 4.448930 4.863361 4.863360 14 C 2.487013 1.343824 2.441511 3.674664 4.218306 15 H 3.487530 2.137301 2.701670 4.043679 4.877788 16 H 2.776692 2.144824 3.454469 4.603262 4.923107 17 C 1.343824 2.487013 3.781148 4.218305 3.674664 18 H 2.137301 3.487530 4.664301 4.877788 4.043679 19 H 2.144824 2.776692 4.225250 4.923107 4.603262 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393857 2.493003 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090265 5.013384 4.305658 2.493003 0.000000 11 S 4.262759 4.727906 5.827402 5.827398 4.727897 12 O 5.266936 5.646308 7.035939 7.035933 5.646296 13 O 4.448930 4.899200 5.578855 5.578854 4.899199 14 C 3.781148 2.637716 4.573116 5.305312 4.659304 15 H 4.664301 2.437224 4.764716 5.936840 5.614500 16 H 4.225250 3.718909 5.563232 6.007129 4.930033 17 C 2.441511 4.659304 5.305312 4.573116 2.637716 18 H 2.701669 5.614500 5.936840 4.764716 2.437224 19 H 3.454469 4.930033 6.007129 5.563232 3.718909 11 12 13 14 15 11 S 0.000000 12 O 1.406019 0.000000 13 O 1.404267 2.637339 0.000000 14 C 3.286870 3.675685 4.189344 0.000000 15 H 3.890799 4.220786 4.680490 1.080261 0.000000 16 H 3.189457 3.175814 4.362962 1.081269 1.798901 17 C 3.286867 3.675677 4.189348 2.942437 4.022658 18 H 3.890794 4.220773 4.680495 4.022658 5.102850 19 H 3.189456 3.175810 4.362966 2.705006 3.727991 16 17 18 19 16 H 0.000000 17 C 2.705006 0.000000 18 H 3.727991 1.080261 0.000000 19 H 2.089395 1.081269 1.798901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351942 0.6015220 0.5910950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8064291682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120348539101E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207029 -0.000005020 -0.000270971 2 6 0.000207048 0.000005017 -0.000271006 3 6 0.000096712 -0.000007859 -0.000102364 4 6 -0.000025915 0.000004990 0.000055327 5 6 -0.000025906 -0.000004991 0.000055307 6 6 0.000096712 0.000007860 -0.000102348 7 1 0.000008621 -0.000000832 -0.000009897 8 1 -0.000013108 -0.000001162 0.000013295 9 1 -0.000013106 0.000001163 0.000013291 10 1 0.000008619 0.000000833 -0.000009892 11 16 -0.000542155 -0.000000022 0.000930224 12 8 -0.000012786 0.000000018 0.000138094 13 8 -0.000739505 0.000000003 0.000547928 14 6 0.000313223 -0.000007881 -0.000414022 15 1 0.000026690 -0.000000611 -0.000036914 16 1 0.000033950 -0.000000568 -0.000042542 17 6 0.000313237 0.000007877 -0.000414044 18 1 0.000026677 0.000000611 -0.000036903 19 1 0.000033962 0.000000574 -0.000042562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930224 RMS 0.000223836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292916 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52699 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842017 -0.744160 -0.887698 2 6 0 0.842021 0.744166 -0.887692 3 6 0 1.917546 1.416519 -0.138480 4 6 0 2.870836 0.729142 0.519051 5 6 0 2.870831 -0.729158 0.519048 6 6 0 1.917536 -1.416525 -0.138488 7 1 0 1.904237 2.506678 -0.145489 8 1 0 3.665920 1.229054 1.070751 9 1 0 3.665911 -1.229079 1.070745 10 1 0 1.904219 -2.506684 -0.145502 11 16 0 -2.021494 -0.000001 0.715432 12 8 0 -3.158229 0.000000 -0.112044 13 8 0 -1.694072 0.000002 2.081029 14 6 0 -0.087999 1.471159 -1.529831 15 1 0 -0.097152 2.551336 -1.535978 16 1 0 -0.895742 1.044323 -2.108176 17 6 0 -0.088006 -1.471143 -1.529844 18 1 0 -0.097164 -2.551320 -1.535999 19 1 0 -0.895744 -1.044298 -2.108189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 H 3.499590 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470594 2.134057 1.089240 2.184294 9 H 3.470594 3.962768 3.393847 2.184294 1.089240 10 H 2.187606 3.499590 3.923232 3.441882 2.129686 11 S 3.365040 3.365043 4.272205 4.950264 4.950261 12 O 4.142147 4.142151 5.269792 6.105698 6.105695 13 O 3.974779 3.974778 4.469511 4.879530 4.879529 14 C 2.486946 1.343800 2.441527 3.674672 4.218290 15 H 3.487492 2.137331 2.701817 4.043821 4.877878 16 H 2.776336 2.144643 3.454391 4.603126 4.922866 17 C 1.343800 2.486946 3.781101 4.218290 3.674672 18 H 2.137331 3.487492 4.664318 4.877878 4.043821 19 H 2.144643 2.776336 4.224923 4.922866 4.603126 6 7 8 9 10 6 C 0.000000 7 H 3.923232 0.000000 8 H 3.393847 2.493009 0.000000 9 H 2.134057 4.305648 2.458133 0.000000 10 H 1.090263 5.013362 4.305648 2.493009 0.000000 11 S 4.272198 4.736665 5.829538 5.829534 4.736654 12 O 5.269784 5.649169 7.034102 7.034096 5.649156 13 O 4.469509 4.918195 5.591132 5.591130 4.918192 14 C 3.781101 2.637747 4.573134 5.305292 4.659241 15 H 4.664318 2.437419 4.764890 5.936934 5.614488 16 H 4.224923 3.718939 5.563135 6.006877 4.929657 17 C 2.441527 4.659241 5.305292 4.573134 2.637747 18 H 2.701817 5.614488 5.936934 4.764890 2.437419 19 H 3.454391 4.929657 6.006877 5.563135 3.718939 11 12 13 14 15 11 S 0.000000 12 O 1.406016 0.000000 13 O 1.404301 2.636916 0.000000 14 C 3.308160 3.687917 4.216881 0.000000 15 H 3.909126 4.231678 4.705550 1.080234 0.000000 16 H 3.214140 3.192804 4.390601 1.081259 1.798957 17 C 3.308157 3.687911 4.216885 2.942301 4.022494 18 H 3.909120 4.231666 4.705555 4.022494 5.102656 19 H 3.214142 3.192803 4.390608 2.704528 3.727433 16 17 18 19 16 H 0.000000 17 C 2.704528 0.000000 18 H 3.727434 1.080234 0.000000 19 H 2.088621 1.081259 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264306 0.5998136 0.5881371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5212008212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121337002478E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199934 -0.000004961 -0.000260296 2 6 0.000199914 0.000004964 -0.000260258 3 6 0.000093755 -0.000007658 -0.000099225 4 6 -0.000023480 0.000004842 0.000049888 5 6 -0.000023487 -0.000004841 0.000049904 6 6 0.000093757 0.000007657 -0.000099243 7 1 0.000008319 -0.000000809 -0.000009524 8 1 -0.000012468 -0.000001127 0.000012325 9 1 -0.000012470 0.000001127 0.000012328 10 1 0.000008322 0.000000809 -0.000009530 11 16 -0.000525691 -0.000000001 0.000900587 12 8 -0.000006256 -0.000000001 0.000131192 13 8 -0.000722192 0.000000002 0.000526651 14 6 0.000302353 -0.000007601 -0.000396459 15 1 0.000025699 -0.000000574 -0.000035212 16 1 0.000032972 -0.000000479 -0.000040743 17 6 0.000302343 0.000007605 -0.000396438 18 1 0.000025713 0.000000574 -0.000035223 19 1 0.000032961 0.000000473 -0.000040724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900587 RMS 0.000216434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492632 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77130 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847445 -0.744148 -0.894719 2 6 0 0.847449 0.744154 -0.894713 3 6 0 1.919997 1.416510 -0.141231 4 6 0 2.870396 0.729144 0.520482 5 6 0 2.870391 -0.729160 0.520477 6 6 0 1.919988 -1.416516 -0.141240 7 1 0 1.906907 2.506667 -0.148578 8 1 0 3.663160 1.229047 1.075508 9 1 0 3.663152 -1.229072 1.075501 10 1 0 1.906891 -2.506672 -0.148593 11 16 0 -2.026777 -0.000001 0.724461 12 8 0 -3.158624 0.000000 -0.109690 13 8 0 -1.708661 0.000002 2.092292 14 6 0 -0.079928 1.471094 -1.540676 15 1 0 -0.088960 2.551244 -1.547302 16 1 0 -0.885839 1.043959 -2.121333 17 6 0 -0.079934 -1.471078 -1.540689 18 1 0 -0.088973 -2.551228 -1.547323 19 1 0 -0.885842 -1.043935 -2.121344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 H 3.499569 2.187606 1.090260 2.129680 3.441876 8 H 3.962770 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962770 3.393837 2.184289 1.089235 10 H 2.187606 3.499569 3.923211 3.441876 2.129680 11 S 3.381811 3.381814 4.281700 4.955357 4.955354 12 O 4.149531 4.149535 5.272559 6.105559 6.105555 13 O 4.001209 4.001207 4.490243 4.895917 4.895916 14 C 2.486881 1.343777 2.441542 3.674680 4.218276 15 H 3.487453 2.137359 2.701956 4.043954 4.877962 16 H 2.776002 2.144473 3.454318 4.602998 4.922639 17 C 1.343777 2.486881 3.781055 4.218276 3.674680 18 H 2.137359 3.487453 4.664332 4.877962 4.043954 19 H 2.144473 2.776002 4.224615 4.922639 4.602998 6 7 8 9 10 6 C 0.000000 7 H 3.923211 0.000000 8 H 3.393837 2.493014 0.000000 9 H 2.134060 4.305637 2.458119 0.000000 10 H 1.090260 5.013339 4.305637 2.493014 0.000000 11 S 4.281694 4.745467 5.831739 5.831735 4.745458 12 O 5.272552 5.651946 7.032211 7.032205 5.651934 13 O 4.490243 4.937328 5.603648 5.603647 4.937327 14 C 3.781055 2.637776 4.573151 5.305273 4.659181 15 H 4.664332 2.437602 4.765054 5.937021 5.614474 16 H 4.224615 3.718966 5.563042 6.006641 4.929303 17 C 2.441541 4.659181 5.305273 4.573151 2.637776 18 H 2.701956 5.614474 5.937021 4.765054 2.437602 19 H 3.454318 4.929303 6.006641 5.563042 3.718966 11 12 13 14 15 11 S 0.000000 12 O 1.406017 0.000000 13 O 1.404336 2.636497 0.000000 14 C 3.329443 3.700028 4.244448 0.000000 15 H 3.927453 4.242453 4.730635 1.080208 0.000000 16 H 3.238848 3.209690 4.418317 1.081249 1.799009 17 C 3.329439 3.700021 4.244453 2.942172 4.022337 18 H 3.927448 4.242441 4.730641 4.022337 5.102471 19 H 3.238848 3.209686 4.418322 2.704079 3.726909 16 17 18 19 16 H 0.000000 17 C 2.704079 0.000000 18 H 3.726909 1.080208 0.000000 19 H 2.087894 1.081249 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178505 0.5980807 0.5851888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2380790521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122291257863E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192992 -0.000004899 -0.000249940 2 6 0.000193008 0.000004894 -0.000249973 3 6 0.000090922 -0.000007460 -0.000096288 4 6 -0.000021304 0.000004677 0.000044916 5 6 -0.000021296 -0.000004677 0.000044898 6 6 0.000090923 0.000007460 -0.000096273 7 1 0.000008039 -0.000000788 -0.000009190 8 1 -0.000011881 -0.000001094 0.000011429 9 1 -0.000011879 0.000001094 0.000011426 10 1 0.000008037 0.000000788 -0.000009184 11 16 -0.000509288 -0.000000023 0.000871722 12 8 0.000000135 0.000000019 0.000124775 13 8 -0.000705123 0.000000004 0.000505774 14 6 0.000291627 -0.000007372 -0.000379465 15 1 0.000024766 -0.000000541 -0.000033617 16 1 0.000031957 -0.000000388 -0.000038947 17 6 0.000291642 0.000007368 -0.000379488 18 1 0.000024753 0.000000542 -0.000033608 19 1 0.000031968 0.000000395 -0.000038965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871722 RMS 0.000209223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718243 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01561 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852876 -0.744137 -0.901702 2 6 0 0.852880 0.744143 -0.901696 3 6 0 1.922463 1.416501 -0.143998 4 6 0 2.869995 0.729145 0.521823 5 6 0 2.869990 -0.729161 0.521819 6 6 0 1.922453 -1.416506 -0.144006 7 1 0 1.909586 2.506655 -0.151669 8 1 0 3.660457 1.229041 1.080120 9 1 0 3.660448 -1.229065 1.080114 10 1 0 1.909569 -2.506661 -0.151683 11 16 0 -2.032070 -0.000002 0.733507 12 8 0 -3.158910 0.000000 -0.107400 13 8 0 -1.723411 0.000002 2.103543 14 6 0 -0.071868 1.471032 -1.551431 15 1 0 -0.080790 2.551155 -1.558498 16 1 0 -0.875929 1.043616 -2.134424 17 6 0 -0.071874 -1.471015 -1.551444 18 1 0 -0.080802 -2.551139 -1.558519 19 1 0 -0.875931 -1.043591 -2.134437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 H 3.499548 2.187606 1.090257 2.129676 3.441870 8 H 3.962772 3.470621 2.134064 1.089230 2.184283 9 H 3.470621 3.962772 3.393827 2.184283 1.089230 10 H 2.187606 3.499548 3.923190 3.441870 2.129676 11 S 3.398611 3.398614 4.291249 4.960514 4.960511 12 O 4.156811 4.156815 5.275241 6.105348 6.105344 13 O 4.027715 4.027714 4.511131 4.912521 4.912521 14 C 2.486819 1.343756 2.441556 3.674688 4.218262 15 H 3.487414 2.137386 2.702087 4.044080 4.878042 16 H 2.775685 2.144314 3.454249 4.602878 4.922426 17 C 1.343756 2.486819 3.781010 4.218262 3.674688 18 H 2.137386 3.487414 4.664344 4.878042 4.044080 19 H 2.144314 2.775685 4.224324 4.922426 4.602878 6 7 8 9 10 6 C 0.000000 7 H 3.923190 0.000000 8 H 3.393827 2.493020 0.000000 9 H 2.134064 4.305626 2.458106 0.000000 10 H 1.090257 5.013316 4.305626 2.493020 0.000000 11 S 4.291243 4.754315 5.833999 5.833994 4.754305 12 O 5.275233 5.654638 7.030257 7.030252 5.654625 13 O 4.511130 4.956608 5.616401 5.616400 4.956605 14 C 3.781010 2.637804 4.573168 5.305255 4.659122 15 H 4.664344 2.437774 4.765209 5.937103 5.614459 16 H 4.224324 3.718991 5.562955 6.006417 4.928968 17 C 2.441556 4.659122 5.305255 4.573168 2.637804 18 H 2.702087 5.614459 5.937104 4.765209 2.437774 19 H 3.454249 4.928968 6.006417 5.562955 3.718991 11 12 13 14 15 11 S 0.000000 12 O 1.406021 0.000000 13 O 1.404375 2.636082 0.000000 14 C 3.350712 3.712006 4.272043 0.000000 15 H 3.945780 4.253105 4.755747 1.080184 0.000000 16 H 3.263560 3.226447 4.446090 1.081240 1.799058 17 C 3.350709 3.712000 4.272048 2.942047 4.022187 18 H 3.945774 4.253094 4.755753 4.022187 5.102294 19 H 3.263562 3.226446 4.446097 2.703653 3.726413 16 17 18 19 16 H 0.000000 17 C 2.703654 0.000000 18 H 3.726414 1.080184 0.000000 19 H 2.087208 1.081240 1.799058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094532 0.5963240 0.5822511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9571377780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123212096010E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186196 -0.000004807 -0.000239935 2 6 0.000186182 0.000004812 -0.000239905 3 6 0.000088165 -0.000007271 -0.000093412 4 6 -0.000019303 0.000004537 0.000040252 5 6 -0.000019309 -0.000004536 0.000040267 6 6 0.000088169 0.000007271 -0.000093433 7 1 0.000007767 -0.000000768 -0.000008867 8 1 -0.000011324 -0.000001066 0.000010578 9 1 -0.000011325 0.000001065 0.000010580 10 1 0.000007771 0.000000767 -0.000008875 11 16 -0.000492792 -0.000000003 0.000843309 12 8 0.000006407 -0.000000001 0.000118661 13 8 -0.000688108 0.000000003 0.000485202 14 6 0.000281002 -0.000007143 -0.000362949 15 1 0.000023813 -0.000000516 -0.000032059 16 1 0.000030941 -0.000000326 -0.000037217 17 6 0.000280993 0.000007147 -0.000362930 18 1 0.000023826 0.000000515 -0.000032067 19 1 0.000030930 0.000000318 -0.000037201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843309 RMS 0.000202129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962974 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25992 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858309 -0.744125 -0.908649 2 6 0 0.858313 0.744131 -0.908643 3 6 0 1.924943 1.416491 -0.146781 4 6 0 2.869631 0.729146 0.523079 5 6 0 2.869626 -0.729162 0.523075 6 6 0 1.924934 -1.416497 -0.146790 7 1 0 1.912273 2.506643 -0.154763 8 1 0 3.657808 1.229035 1.084594 9 1 0 3.657799 -1.229059 1.084588 10 1 0 1.912257 -2.506649 -0.154779 11 16 0 -2.037369 -0.000001 0.742570 12 8 0 -3.159082 0.000000 -0.105176 13 8 0 -1.738326 0.000002 2.114779 14 6 0 -0.063822 1.470971 -1.562094 15 1 0 -0.072644 2.551069 -1.569569 16 1 0 -0.866019 1.043290 -2.147441 17 6 0 -0.063829 -1.470955 -1.562107 18 1 0 -0.072656 -2.551053 -1.569590 19 1 0 -0.866023 -1.043265 -2.147452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 H 3.499525 2.187606 1.090255 2.129671 3.441863 8 H 3.962773 3.470634 2.134068 1.089225 2.184277 9 H 3.470634 3.962773 3.393817 2.184277 1.089225 10 H 2.187606 3.499525 3.923168 3.441863 2.129671 11 S 3.415435 3.415437 4.300850 4.965731 4.965728 12 O 4.163979 4.163983 5.277830 6.105059 6.105055 13 O 4.054301 4.054300 4.532178 4.929344 4.929344 14 C 2.486757 1.343736 2.441570 3.674697 4.218250 15 H 3.487376 2.137412 2.702211 4.044201 4.878117 16 H 2.775385 2.144163 3.454184 4.602765 4.922224 17 C 1.343736 2.486757 3.780966 4.218250 3.674697 18 H 2.137412 3.487376 4.664354 4.878117 4.044201 19 H 2.144163 2.775385 4.224047 4.922224 4.602765 6 7 8 9 10 6 C 0.000000 7 H 3.923168 0.000000 8 H 3.393817 2.493026 0.000000 9 H 2.134068 4.305615 2.458094 0.000000 10 H 1.090255 5.013292 4.305615 2.493026 0.000000 11 S 4.300845 4.763208 5.836313 5.836308 4.763199 12 O 5.277823 5.657240 7.028233 7.028228 5.657228 13 O 4.532178 4.976038 5.629393 5.629392 4.976038 14 C 3.780966 2.637831 4.573185 5.305238 4.659064 15 H 4.664354 2.437939 4.765357 5.937181 5.614443 16 H 4.224047 3.719016 5.562873 6.006206 4.928649 17 C 2.441570 4.659064 5.305238 4.573185 2.637831 18 H 2.702211 5.614443 5.937181 4.765357 2.437938 19 H 3.454184 4.928649 6.006206 5.562873 3.719015 11 12 13 14 15 11 S 0.000000 12 O 1.406028 0.000000 13 O 1.404416 2.635668 0.000000 14 C 3.371961 3.723842 4.299664 0.000000 15 H 3.964101 4.263626 4.780886 1.080161 0.000000 16 H 3.288264 3.243060 4.473912 1.081232 1.799105 17 C 3.371958 3.723835 4.299668 2.941925 4.022041 18 H 3.964095 4.263615 4.780891 4.022041 5.102123 19 H 3.288264 3.243057 4.473917 2.703248 3.725941 16 17 18 19 16 H 0.000000 17 C 2.703248 0.000000 18 H 3.725941 1.080161 0.000000 19 H 2.086555 1.081232 1.799105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012384 0.5945444 0.5793248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784470326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124099994094E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179408 -0.000004743 -0.000230054 2 6 0.000179419 0.000004738 -0.000230080 3 6 0.000085453 -0.000007095 -0.000090623 4 6 -0.000017450 0.000004426 0.000035883 5 6 -0.000017441 -0.000004426 0.000035864 6 6 0.000085454 0.000007095 -0.000090606 7 1 0.000007514 -0.000000748 -0.000008572 8 1 -0.000010794 -0.000001036 0.000009771 9 1 -0.000010793 0.000001036 0.000009770 10 1 0.000007511 0.000000748 -0.000008565 11 16 -0.000476188 -0.000000031 0.000815179 12 8 0.000012673 0.000000023 0.000112743 13 8 -0.000671008 0.000000008 0.000464746 14 6 0.000270350 -0.000006940 -0.000346680 15 1 0.000022886 -0.000000494 -0.000030557 16 1 0.000029880 -0.000000257 -0.000035477 17 6 0.000270363 0.000006936 -0.000346700 18 1 0.000022874 0.000000494 -0.000030551 19 1 0.000029889 0.000000265 -0.000035492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815179 RMS 0.000195098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243215 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50423 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863742 -0.744112 -0.915559 2 6 0 0.863746 0.744118 -0.915554 3 6 0 1.927439 1.416481 -0.149584 4 6 0 2.869305 0.729147 0.524249 5 6 0 2.869300 -0.729163 0.524245 6 6 0 1.927429 -1.416487 -0.149592 7 1 0 1.914974 2.506631 -0.157869 8 1 0 3.655213 1.229028 1.088930 9 1 0 3.655204 -1.229053 1.088924 10 1 0 1.914956 -2.506637 -0.157882 11 16 0 -2.042672 -0.000002 0.751652 12 8 0 -3.159130 0.000001 -0.103019 13 8 0 -1.753412 0.000002 2.126001 14 6 0 -0.055796 1.470911 -1.572662 15 1 0 -0.064526 2.550986 -1.580516 16 1 0 -0.856121 1.042978 -2.160369 17 6 0 -0.055803 -1.470895 -1.572676 18 1 0 -0.064538 -2.550970 -1.580537 19 1 0 -0.856123 -1.042953 -2.160382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438224 1.346696 7 H 3.499502 2.187606 1.090252 2.129667 3.441857 8 H 3.962773 3.470646 2.134072 1.089219 2.184271 9 H 3.470646 3.962773 3.393807 2.184271 1.089219 10 H 2.187606 3.499502 3.923147 3.441857 2.129667 11 S 3.432278 3.432281 4.310502 4.971005 4.971002 12 O 4.171022 4.171026 5.280319 6.104683 6.104679 13 O 4.080967 4.080966 4.553391 4.946390 4.946390 14 C 2.486697 1.343718 2.441585 3.674706 4.218238 15 H 3.487337 2.137437 2.702330 4.044316 4.878188 16 H 2.775099 2.144021 3.454123 4.602658 4.922032 17 C 1.343718 2.486697 3.780923 4.218238 3.674706 18 H 2.137437 3.487337 4.664362 4.878189 4.044316 19 H 2.144021 2.775098 4.223783 4.922032 4.602658 6 7 8 9 10 6 C 0.000000 7 H 3.923147 0.000000 8 H 3.393807 2.493032 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090252 5.013268 4.305604 2.493032 0.000000 11 S 4.310496 4.772148 5.838679 5.838674 4.772137 12 O 5.280312 5.659747 7.026132 7.026127 5.659735 13 O 4.553390 4.995628 5.642628 5.642627 4.995627 14 C 3.780923 2.637857 4.573202 5.305221 4.659008 15 H 4.664362 2.438095 4.765498 5.937255 5.614426 16 H 4.223783 3.719039 5.562796 6.006004 4.928345 17 C 2.441585 4.659008 5.305221 4.573202 2.637857 18 H 2.702330 5.614426 5.937255 4.765498 2.438096 19 H 3.454123 4.928345 6.006004 5.562796 3.719039 11 12 13 14 15 11 S 0.000000 12 O 1.406037 0.000000 13 O 1.404460 2.635256 0.000000 14 C 3.393183 3.735520 4.327306 0.000000 15 H 3.982412 4.274003 4.806051 1.080139 0.000000 16 H 3.312940 3.259500 4.501766 1.081224 1.799150 17 C 3.393181 3.735515 4.327312 2.941806 4.021898 18 H 3.982406 4.273993 4.806057 4.021898 5.101956 19 H 3.312942 3.259499 4.501773 2.702860 3.725489 16 17 18 19 16 H 0.000000 17 C 2.702860 0.000000 18 H 3.725490 1.080139 0.000000 19 H 2.085931 1.081224 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932060 0.5927426 0.5764109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4020787317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124955193436E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172632 -0.000004638 -0.000220313 2 6 0.000172620 0.000004645 -0.000220285 3 6 0.000082759 -0.000006917 -0.000087827 4 6 -0.000015669 0.000004313 0.000031697 5 6 -0.000015676 -0.000004314 0.000031712 6 6 0.000082762 0.000006917 -0.000087846 7 1 0.000007258 -0.000000731 -0.000008274 8 1 -0.000010274 -0.000001009 0.000008992 9 1 -0.000010275 0.000001009 0.000008992 10 1 0.000007261 0.000000730 -0.000008282 11 16 -0.000459432 -0.000000007 0.000787163 12 8 0.000018969 0.000000001 0.000106946 13 8 -0.000653720 0.000000006 0.000444305 14 6 0.000259652 -0.000006724 -0.000330644 15 1 0.000021938 -0.000000474 -0.000029080 16 1 0.000028804 -0.000000214 -0.000033778 17 6 0.000259644 0.000006728 -0.000330628 18 1 0.000021951 0.000000473 -0.000029084 19 1 0.000028795 0.000000205 -0.000033765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787163 RMS 0.000188089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553467 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74853 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869174 -0.744099 -0.922432 2 6 0 0.869178 0.744105 -0.922426 3 6 0 1.929951 1.416472 -0.152407 4 6 0 2.869017 0.729147 0.525332 5 6 0 2.869012 -0.729163 0.525328 6 6 0 1.929942 -1.416477 -0.152417 7 1 0 1.917686 2.506619 -0.160985 8 1 0 3.652675 1.229022 1.093129 9 1 0 3.652667 -1.229047 1.093122 10 1 0 1.917670 -2.506624 -0.161001 11 16 0 -2.047977 -0.000002 0.760751 12 8 0 -3.159045 0.000001 -0.100935 13 8 0 -1.768676 0.000002 2.137207 14 6 0 -0.047794 1.470853 -1.583133 15 1 0 -0.056440 2.550905 -1.591338 16 1 0 -0.846242 1.042679 -2.173200 17 6 0 -0.047800 -1.470837 -1.583146 18 1 0 -0.056451 -2.550889 -1.591360 19 1 0 -0.846246 -1.042655 -2.173211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 H 3.499478 2.187605 1.090250 2.129664 3.441850 8 H 3.962773 3.470657 2.134075 1.089214 2.184265 9 H 3.470657 3.962773 3.393797 2.184265 1.089214 10 H 2.187605 3.499478 3.923125 3.441850 2.129664 11 S 3.449138 3.449141 4.320204 4.976335 4.976332 12 O 4.177929 4.177932 5.282699 6.104211 6.104208 13 O 4.107715 4.107714 4.574774 4.963666 4.963666 14 C 2.486638 1.343701 2.441599 3.674716 4.218226 15 H 3.487298 2.137460 2.702445 4.044427 4.878257 16 H 2.774824 2.143886 3.454066 4.602557 4.921849 17 C 1.343701 2.486638 3.780881 4.218226 3.674716 18 H 2.137460 3.487298 4.664368 4.878257 4.044427 19 H 2.143886 2.774825 4.223531 4.921849 4.602557 6 7 8 9 10 6 C 0.000000 7 H 3.923125 0.000000 8 H 3.393797 2.493039 0.000000 9 H 2.134075 4.305594 2.458069 0.000000 10 H 1.090250 5.013243 4.305594 2.493039 0.000000 11 S 4.320198 4.781132 5.841096 5.841092 4.781123 12 O 5.282693 5.662149 7.023945 7.023941 5.662138 13 O 4.574774 5.015384 5.656115 5.656114 5.015385 14 C 3.780881 2.637883 4.573219 5.305205 4.658952 15 H 4.664368 2.438246 4.765634 5.937325 5.614408 16 H 4.223531 3.719063 5.562723 6.005812 4.928054 17 C 2.441599 4.658952 5.305205 4.573219 2.637883 18 H 2.702444 5.614408 5.937325 4.765634 2.438246 19 H 3.454066 4.928054 6.005812 5.562723 3.719063 11 12 13 14 15 11 S 0.000000 12 O 1.406050 0.000000 13 O 1.404506 2.634844 0.000000 14 C 3.414372 3.747025 4.354970 0.000000 15 H 4.000709 4.284224 4.831243 1.080118 0.000000 16 H 3.337577 3.275747 4.529643 1.081218 1.799193 17 C 3.414369 3.747019 4.354974 2.941689 4.021759 18 H 4.000703 4.284214 4.831249 4.021759 5.101793 19 H 3.337577 3.275744 4.529648 2.702487 3.725055 16 17 18 19 16 H 0.000000 17 C 2.702487 0.000000 18 H 3.725055 1.080118 0.000000 19 H 2.085334 1.081218 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853565 0.5909190 0.5735101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1281057677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125777768612E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165787 -0.000004560 -0.000210570 2 6 0.000165795 0.000004551 -0.000210595 3 6 0.000080069 -0.000006741 -0.000085069 4 6 -0.000013952 0.000004207 0.000027716 5 6 -0.000013944 -0.000004206 0.000027699 6 6 0.000080071 0.000006741 -0.000085054 7 1 0.000007012 -0.000000711 -0.000007995 8 1 -0.000009762 -0.000000981 0.000008240 9 1 -0.000009761 0.000000982 0.000008241 10 1 0.000007009 0.000000711 -0.000007986 11 16 -0.000442524 -0.000000031 0.000759147 12 8 0.000025330 0.000000023 0.000101225 13 8 -0.000636175 0.000000009 0.000423796 14 6 0.000248826 -0.000006520 -0.000314684 15 1 0.000021009 -0.000000455 -0.000027632 16 1 0.000027682 -0.000000158 -0.000032066 17 6 0.000248839 0.000006515 -0.000314704 18 1 0.000020996 0.000000456 -0.000027629 19 1 0.000027692 0.000000168 -0.000032079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759147 RMS 0.000181075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905532 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99284 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874602 -0.744086 -0.929265 2 6 0 0.874606 0.744092 -0.929259 3 6 0 1.932480 1.416462 -0.155255 4 6 0 2.868770 0.729148 0.526327 5 6 0 2.868765 -0.729164 0.526323 6 6 0 1.932471 -1.416468 -0.155263 7 1 0 1.920416 2.506607 -0.164119 8 1 0 3.650198 1.229016 1.097185 9 1 0 3.650189 -1.229040 1.097179 10 1 0 1.920398 -2.506612 -0.164133 11 16 0 -2.053281 -0.000002 0.769871 12 8 0 -3.158813 0.000002 -0.098930 13 8 0 -1.784125 0.000002 2.148395 14 6 0 -0.039821 1.470795 -1.593501 15 1 0 -0.048390 2.550825 -1.602035 16 1 0 -0.836395 1.042392 -2.185919 17 6 0 -0.039827 -1.470779 -1.593515 18 1 0 -0.048402 -2.550809 -1.602058 19 1 0 -0.836397 -1.042367 -2.185932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 H 3.499454 2.187605 1.090248 2.129660 3.441844 8 H 3.962772 3.470668 2.134079 1.089209 2.184259 9 H 3.470668 3.962772 3.393788 2.184259 1.089209 10 H 2.187605 3.499454 3.923103 3.441844 2.129660 11 S 3.466009 3.466012 4.329956 4.981722 4.981719 12 O 4.184682 4.184685 5.284960 6.103635 6.103632 13 O 4.134549 4.134547 4.596337 4.981183 4.981183 14 C 2.486579 1.343685 2.441613 3.674726 4.218215 15 H 3.487259 2.137483 2.702554 4.044534 4.878322 16 H 2.774562 2.143759 3.454012 4.602461 4.921674 17 C 1.343685 2.486579 3.780839 4.218215 3.674726 18 H 2.137483 3.487259 4.664373 4.878322 4.044534 19 H 2.143759 2.774562 4.223289 4.921674 4.602461 6 7 8 9 10 6 C 0.000000 7 H 3.923103 0.000000 8 H 3.393788 2.493045 0.000000 9 H 2.134079 4.305583 2.458056 0.000000 10 H 1.090248 5.013219 4.305583 2.493045 0.000000 11 S 4.329949 4.790166 5.843568 5.843563 4.790155 12 O 5.284953 5.664440 7.021666 7.021661 5.664429 13 O 4.596337 5.035316 5.669866 5.669865 5.035315 14 C 3.780839 2.637909 4.573236 5.305190 4.658897 15 H 4.664373 2.438391 4.765765 5.937392 5.614389 16 H 4.223289 3.719086 5.562654 6.005628 4.927774 17 C 2.441614 4.658897 5.305190 4.573236 2.637909 18 H 2.702555 5.614389 5.937392 4.765766 2.438391 19 H 3.454012 4.927774 6.005628 5.562654 3.719087 11 12 13 14 15 11 S 0.000000 12 O 1.406064 0.000000 13 O 1.404555 2.634433 0.000000 14 C 3.435519 3.758336 4.382649 0.000000 15 H 4.018986 4.294271 4.856460 1.080098 0.000000 16 H 3.362156 3.291767 4.557527 1.081212 1.799234 17 C 3.435516 3.758332 4.382655 2.941573 4.021622 18 H 4.018980 4.294262 4.856467 4.021622 5.101634 19 H 3.362157 3.291767 4.557534 2.702127 3.724637 16 17 18 19 16 H 0.000000 17 C 2.702127 0.000000 18 H 3.724637 1.080098 0.000000 19 H 2.084759 1.081212 1.799234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776906 0.5890743 0.5706232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8566036989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126567688681E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158892 -0.000004436 -0.000200888 2 6 0.000158881 0.000004445 -0.000200857 3 6 0.000077362 -0.000006554 -0.000082250 4 6 -0.000012233 0.000004086 0.000023847 5 6 -0.000012239 -0.000004088 0.000023860 6 6 0.000077363 0.000006554 -0.000082267 7 1 0.000006763 -0.000000692 -0.000007703 8 1 -0.000009249 -0.000000954 0.000007507 9 1 -0.000009249 0.000000953 0.000007505 10 1 0.000006766 0.000000692 -0.000007712 11 16 -0.000425491 -0.000000010 0.000731064 12 8 0.000031774 0.000000002 0.000095552 13 8 -0.000618321 0.000000008 0.000403167 14 6 0.000237898 -0.000006292 -0.000298840 15 1 0.000020047 -0.000000439 -0.000026196 16 1 0.000026547 -0.000000126 -0.000030389 17 6 0.000237890 0.000006297 -0.000298823 18 1 0.000020061 0.000000438 -0.000026199 19 1 0.000026538 0.000000115 -0.000030377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731064 RMS 0.000174043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302408 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23715 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880024 -0.744073 -0.936057 2 6 0 0.880028 0.744079 -0.936051 3 6 0 1.935028 1.416452 -0.158125 4 6 0 2.868566 0.729148 0.527232 5 6 0 2.868561 -0.729164 0.527227 6 6 0 1.935019 -1.416458 -0.158134 7 1 0 1.923160 2.506595 -0.167269 8 1 0 3.647785 1.229010 1.101097 9 1 0 3.647777 -1.229034 1.101090 10 1 0 1.923145 -2.506600 -0.167286 11 16 0 -2.058582 -0.000002 0.779011 12 8 0 -3.158424 0.000001 -0.097011 13 8 0 -1.799769 0.000003 2.159567 14 6 0 -0.031882 1.470737 -1.603762 15 1 0 -0.040381 2.550747 -1.612604 16 1 0 -0.826587 1.042114 -2.198517 17 6 0 -0.031888 -1.470722 -1.603775 18 1 0 -0.040393 -2.550731 -1.612626 19 1 0 -0.826590 -1.042090 -2.198528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 H 3.499430 2.187604 1.090245 2.129658 3.441837 8 H 3.962771 3.470678 2.134083 1.089204 2.184252 9 H 3.470678 3.962771 3.393778 2.184252 1.089204 10 H 2.187604 3.499430 3.923081 3.441837 2.129658 11 S 3.482887 3.482890 4.339757 4.987168 4.987165 12 O 4.191265 4.191268 5.287089 6.102945 6.102942 13 O 4.161469 4.161467 4.618087 4.998952 4.998953 14 C 2.486521 1.343670 2.441628 3.674736 4.218205 15 H 3.487220 2.137505 2.702661 4.044638 4.878385 16 H 2.774309 2.143637 3.453961 4.602370 4.921507 17 C 1.343670 2.486521 3.780798 4.218205 3.674736 18 H 2.137505 3.487220 4.664376 4.878385 4.044638 19 H 2.143637 2.774309 4.223057 4.921507 4.602370 6 7 8 9 10 6 C 0.000000 7 H 3.923081 0.000000 8 H 3.393778 2.493052 0.000000 9 H 2.134083 4.305573 2.458044 0.000000 10 H 1.090245 5.013195 4.305573 2.493052 0.000000 11 S 4.339751 4.799245 5.846096 5.846091 4.799235 12 O 5.287083 5.666608 7.019287 7.019283 5.666597 13 O 4.618088 5.055430 5.683895 5.683895 5.055432 14 C 3.780798 2.637935 4.573253 5.305175 4.658842 15 H 4.664376 2.438531 4.765892 5.937456 5.614369 16 H 4.223057 3.719110 5.562588 6.005452 4.927504 17 C 2.441628 4.658842 5.305174 4.573253 2.637935 18 H 2.702661 5.614369 5.937456 4.765892 2.438531 19 H 3.453961 4.927505 6.005452 5.562588 3.719110 11 12 13 14 15 11 S 0.000000 12 O 1.406082 0.000000 13 O 1.404606 2.634024 0.000000 14 C 3.456617 3.769433 4.410344 0.000000 15 H 4.037237 4.304128 4.881702 1.080080 0.000000 16 H 3.386664 3.307535 4.585409 1.081207 1.799274 17 C 3.456613 3.769428 4.410349 2.941459 4.021488 18 H 4.037231 4.304119 4.881709 4.021488 5.101479 19 H 3.386664 3.307533 4.585414 2.701779 3.724233 16 17 18 19 16 H 0.000000 17 C 2.701779 0.000000 18 H 3.724233 1.080080 0.000000 19 H 2.084204 1.081207 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702098 0.5872087 0.5677511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876522098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127324869339E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151895 -0.000004338 -0.000191133 2 6 0.000151903 0.000004328 -0.000191160 3 6 0.000074643 -0.000006363 -0.000079442 4 6 -0.000010523 0.000003974 0.000020130 5 6 -0.000010517 -0.000003972 0.000020116 6 6 0.000074646 0.000006363 -0.000079430 7 1 0.000006518 -0.000000673 -0.000007428 8 1 -0.000008731 -0.000000925 0.000006791 9 1 -0.000008730 0.000000926 0.000006793 10 1 0.000006516 0.000000673 -0.000007420 11 16 -0.000408349 -0.000000030 0.000702869 12 8 0.000038290 0.000000021 0.000089928 13 8 -0.000600151 0.000000010 0.000382392 14 6 0.000226822 -0.000006073 -0.000283017 15 1 0.000019107 -0.000000421 -0.000024779 16 1 0.000025363 -0.000000076 -0.000028692 17 6 0.000226836 0.000006067 -0.000283037 18 1 0.000019093 0.000000422 -0.000024778 19 1 0.000025372 0.000000088 -0.000028704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702869 RMS 0.000166987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754294 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48146 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885436 -0.744060 -0.942803 2 6 0 0.885440 0.744066 -0.942797 3 6 0 1.937596 1.416443 -0.161021 4 6 0 2.868411 0.729148 0.528040 5 6 0 2.868406 -0.729164 0.528036 6 6 0 1.937586 -1.416448 -0.161029 7 1 0 1.925925 2.506583 -0.170442 8 1 0 3.645445 1.229004 1.104855 9 1 0 3.645436 -1.229028 1.104849 10 1 0 1.925908 -2.506588 -0.170456 11 16 0 -2.063880 -0.000003 0.788173 12 8 0 -3.157861 0.000002 -0.095186 13 8 0 -1.815620 0.000003 2.170719 14 6 0 -0.023984 1.470681 -1.613908 15 1 0 -0.032419 2.550671 -1.623039 16 1 0 -0.816833 1.041847 -2.210977 17 6 0 -0.023990 -1.470665 -1.613923 18 1 0 -0.032431 -2.550655 -1.623062 19 1 0 -0.816834 -1.041822 -2.210990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 H 3.499405 2.187603 1.090243 2.129655 3.441830 8 H 3.962768 3.470688 2.134087 1.089199 2.184246 9 H 3.470688 3.962768 3.393768 2.184246 1.089199 10 H 2.187603 3.499405 3.923060 3.441830 2.129655 11 S 3.499766 3.499769 4.349608 4.992677 4.992673 12 O 4.197658 4.197661 5.289075 6.102132 6.102129 13 O 4.188478 4.188476 4.640037 5.016990 5.016990 14 C 2.486464 1.343656 2.441642 3.674747 4.218194 15 H 3.487181 2.137526 2.702763 4.044738 4.878445 16 H 2.774066 2.143522 3.453913 4.602283 4.921346 17 C 1.343656 2.486464 3.780758 4.218194 3.674747 18 H 2.137526 3.487181 4.664379 4.878445 4.044738 19 H 2.143522 2.774066 4.222833 4.921346 4.602283 6 7 8 9 10 6 C 0.000000 7 H 3.923060 0.000000 8 H 3.393768 2.493058 0.000000 9 H 2.134087 4.305563 2.458032 0.000000 10 H 1.090243 5.013171 4.305563 2.493058 0.000000 11 S 4.349601 4.808374 5.848687 5.848682 4.808362 12 O 5.289069 5.668641 7.016803 7.016798 5.668630 13 O 4.640037 5.075740 5.698223 5.698222 5.075739 14 C 3.780758 2.637960 4.573270 5.305160 4.658788 15 H 4.664379 2.438666 4.766015 5.937518 5.614349 16 H 4.222833 3.719133 5.562526 6.005282 4.927245 17 C 2.441643 4.658788 5.305160 4.573270 2.637960 18 H 2.702763 5.614349 5.937518 4.766015 2.438667 19 H 3.453913 4.927245 6.005282 5.562526 3.719133 11 12 13 14 15 11 S 0.000000 12 O 1.406101 0.000000 13 O 1.404659 2.633617 0.000000 14 C 3.477655 3.780291 4.438047 0.000000 15 H 4.055455 4.313773 4.906966 1.080062 0.000000 16 H 3.411082 3.323014 4.613271 1.081202 1.799313 17 C 3.477652 3.780287 4.438053 2.941346 4.021356 18 H 4.055449 4.313765 4.906974 4.021355 5.101326 19 H 3.411084 3.323015 4.613279 2.701442 3.723842 16 17 18 19 16 H 0.000000 17 C 2.701442 0.000000 18 H 3.723842 1.080062 0.000000 19 H 2.083669 1.081202 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629159 0.5853225 0.5648943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3213377442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128049214983E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144845 -0.000004206 -0.000181432 2 6 0.000144835 0.000004216 -0.000181402 3 6 0.000071905 -0.000006165 -0.000076567 4 6 -0.000008775 0.000003853 0.000016503 5 6 -0.000008778 -0.000003854 0.000016513 6 6 0.000071906 0.000006165 -0.000076582 7 1 0.000006268 -0.000000652 -0.000007134 8 1 -0.000008206 -0.000000895 0.000006097 9 1 -0.000008206 0.000000894 0.000006094 10 1 0.000006270 0.000000652 -0.000007143 11 16 -0.000391171 -0.000000012 0.000674570 12 8 0.000044877 0.000000003 0.000084363 13 8 -0.000581654 0.000000009 0.000361455 14 6 0.000215642 -0.000005825 -0.000267276 15 1 0.000018131 -0.000000405 -0.000023371 16 1 0.000024170 -0.000000053 -0.000027033 17 6 0.000215634 0.000005832 -0.000267261 18 1 0.000018146 0.000000404 -0.000023372 19 1 0.000024161 0.000000041 -0.000027021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674570 RMS 0.000159910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271673 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72576 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890835 -0.744046 -0.949500 2 6 0 0.890839 0.744052 -0.949494 3 6 0 1.940184 1.416433 -0.163943 4 6 0 2.868309 0.729148 0.528749 5 6 0 2.868304 -0.729164 0.528744 6 6 0 1.940175 -1.416439 -0.163953 7 1 0 1.928708 2.506571 -0.173633 8 1 0 3.643186 1.228997 1.108454 9 1 0 3.643178 -1.229022 1.108446 10 1 0 1.928693 -2.506576 -0.173650 11 16 0 -2.069172 -0.000003 0.797359 12 8 0 -3.157110 0.000002 -0.093466 13 8 0 -1.831688 0.000003 2.181851 14 6 0 -0.016134 1.470626 -1.623934 15 1 0 -0.024510 2.550597 -1.633336 16 1 0 -0.807140 1.041588 -2.223288 17 6 0 -0.016140 -1.470610 -1.623947 18 1 0 -0.024522 -2.550581 -1.633358 19 1 0 -0.807144 -1.041563 -2.223299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 H 3.499380 2.187602 1.090241 2.129653 3.441824 8 H 3.962765 3.470697 2.134091 1.089193 2.184239 9 H 3.470697 3.962765 3.393758 2.184239 1.089193 10 H 2.187602 3.499380 3.923038 3.441824 2.129653 11 S 3.516640 3.516643 4.359510 4.998253 4.998250 12 O 4.203838 4.203841 5.290902 6.101186 6.101183 13 O 4.215579 4.215577 4.662193 5.035313 5.035313 14 C 2.486408 1.343643 2.441657 3.674757 4.218184 15 H 3.487142 2.137547 2.702862 4.044835 4.878503 16 H 2.773832 2.143411 3.453868 4.602201 4.921192 17 C 1.343643 2.486408 3.780718 4.218184 3.674757 18 H 2.137547 3.487142 4.664381 4.878503 4.044835 19 H 2.143411 2.773832 4.222618 4.921192 4.602201 6 7 8 9 10 6 C 0.000000 7 H 3.923038 0.000000 8 H 3.393758 2.493065 0.000000 9 H 2.134091 4.305553 2.458019 0.000000 10 H 1.090241 5.013147 4.305553 2.493065 0.000000 11 S 4.359504 4.817550 5.851347 5.851342 4.817540 12 O 5.290897 5.670525 7.014204 7.014200 5.670516 13 O 4.662195 5.096250 5.712868 5.712868 5.096253 14 C 3.780718 2.637985 4.573286 5.305145 4.658735 15 H 4.664381 2.438797 4.766134 5.937577 5.614328 16 H 4.222618 3.719157 5.562466 6.005119 4.926994 17 C 2.441657 4.658735 5.305145 4.573286 2.637985 18 H 2.702862 5.614328 5.937577 4.766134 2.438797 19 H 3.453867 4.926994 6.005119 5.562466 3.719157 11 12 13 14 15 11 S 0.000000 12 O 1.406121 0.000000 13 O 1.404713 2.633213 0.000000 14 C 3.498624 3.790883 4.465755 0.000000 15 H 4.073632 4.323183 4.932248 1.080045 0.000000 16 H 3.435395 3.338172 4.641104 1.081198 1.799350 17 C 3.498621 3.790879 4.465761 2.941235 4.021226 18 H 4.073625 4.323175 4.932256 4.021226 5.101177 19 H 3.435395 3.338171 4.641110 2.701116 3.723464 16 17 18 19 16 H 0.000000 17 C 2.701116 0.000000 18 H 3.723464 1.080045 0.000000 19 H 2.083151 1.081198 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558115 0.5834160 0.5620537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577516151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128740664466E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137704 -0.000004085 -0.000171660 2 6 0.000137712 0.000004075 -0.000171687 3 6 0.000069156 -0.000005951 -0.000073687 4 6 -0.000007003 0.000003728 0.000013010 5 6 -0.000006997 -0.000003727 0.000012997 6 6 0.000069159 0.000005951 -0.000073675 7 1 0.000006022 -0.000000630 -0.000006858 8 1 -0.000007668 -0.000000863 0.000005414 9 1 -0.000007668 0.000000865 0.000005416 10 1 0.000006020 0.000000631 -0.000006849 11 16 -0.000374010 -0.000000007 0.000646177 12 8 0.000051513 0.000000010 0.000078890 13 8 -0.000562858 -0.000000002 0.000340363 14 6 0.000204341 -0.000005581 -0.000251574 15 1 0.000017179 -0.000000387 -0.000021976 16 1 0.000022933 -0.000000008 -0.000025359 17 6 0.000204357 0.000005573 -0.000251595 18 1 0.000017165 0.000000388 -0.000021977 19 1 0.000022942 0.000000021 -0.000025371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646177 RMS 0.000152823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865229 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97007 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896218 -0.744033 -0.956144 2 6 0 0.896221 0.744039 -0.956138 3 6 0 1.942796 1.416424 -0.166894 4 6 0 2.868267 0.729147 0.529350 5 6 0 2.868262 -0.729163 0.529346 6 6 0 1.942787 -1.416429 -0.166903 7 1 0 1.931515 2.506558 -0.176850 8 1 0 3.641020 1.228991 1.111880 9 1 0 3.641011 -1.229016 1.111874 10 1 0 1.931498 -2.506564 -0.176865 11 16 0 -2.074458 -0.000003 0.806568 12 8 0 -3.156153 0.000002 -0.091862 13 8 0 -1.847988 0.000003 2.192961 14 6 0 -0.008340 1.470571 -1.633828 15 1 0 -0.016662 2.550524 -1.643486 16 1 0 -0.797527 1.041338 -2.235430 17 6 0 -0.008345 -1.470555 -1.633843 18 1 0 -0.016673 -2.550508 -1.643509 19 1 0 -0.797528 -1.041313 -2.235444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 H 3.499354 2.187601 1.090239 2.129651 3.441817 8 H 3.962762 3.470705 2.134094 1.089188 2.184232 9 H 3.470705 3.962762 3.393749 2.184232 1.089188 10 H 2.187601 3.499354 3.923017 3.441817 2.129651 11 S 3.533503 3.533506 4.369465 5.003903 5.003900 12 O 4.209783 4.209786 5.292557 6.100098 6.100095 13 O 4.242772 4.242770 4.684572 5.053941 5.053941 14 C 2.486353 1.343631 2.441671 3.674768 4.218174 15 H 3.487104 2.137567 2.702958 4.044928 4.878559 16 H 2.773607 2.143306 3.453825 4.602122 4.921045 17 C 1.343631 2.486353 3.780679 4.218174 3.674768 18 H 2.137567 3.487104 4.664382 4.878559 4.044929 19 H 2.143306 2.773607 4.222410 4.921044 4.602122 6 7 8 9 10 6 C 0.000000 7 H 3.923017 0.000000 8 H 3.393749 2.493072 0.000000 9 H 2.134094 4.305543 2.458007 0.000000 10 H 1.090239 5.013123 4.305543 2.493072 0.000000 11 S 4.369458 4.826778 5.854086 5.854081 4.826766 12 O 5.292551 5.672249 7.011488 7.011483 5.672239 13 O 4.684572 5.116979 5.727858 5.727857 5.116978 14 C 3.780679 2.638009 4.573303 5.305130 4.658682 15 H 4.664382 2.438923 4.766248 5.937634 5.614307 16 H 4.222411 3.719179 5.562410 6.004962 4.926752 17 C 2.441671 4.658682 5.305130 4.573303 2.638009 18 H 2.702958 5.614307 5.937634 4.766249 2.438924 19 H 3.453825 4.926752 6.004962 5.562410 3.719180 11 12 13 14 15 11 S 0.000000 12 O 1.406143 0.000000 13 O 1.404768 2.632814 0.000000 14 C 3.519512 3.801179 4.493461 0.000000 15 H 4.091757 4.332332 4.957543 1.080028 0.000000 16 H 3.459581 3.352966 4.668886 1.081195 1.799386 17 C 3.519510 3.801176 4.493468 2.941126 4.021100 18 H 4.091751 4.332325 4.957552 4.021100 5.101032 19 H 3.459583 3.352967 4.668895 2.700801 3.723099 16 17 18 19 16 H 0.000000 17 C 2.700801 0.000000 18 H 3.723099 1.080028 0.000000 19 H 2.082652 1.081195 1.799386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488998 0.5814893 0.5592300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969953650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129399211814E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130535 -0.000003936 -0.000161953 2 6 0.000130525 0.000003946 -0.000161922 3 6 0.000066398 -0.000005727 -0.000070747 4 6 -0.000005173 0.000003596 0.000009600 5 6 -0.000005177 -0.000003598 0.000009612 6 6 0.000066398 0.000005726 -0.000070762 7 1 0.000005771 -0.000000608 -0.000006560 8 1 -0.000007119 -0.000000830 0.000004755 9 1 -0.000007119 0.000000828 0.000004753 10 1 0.000005774 0.000000607 -0.000006570 11 16 -0.000356918 -0.000000002 0.000617718 12 8 0.000058166 -0.000000002 0.000073568 13 8 -0.000543809 0.000000004 0.000319129 14 6 0.000192984 -0.000005309 -0.000236000 15 1 0.000016196 -0.000000370 -0.000020598 16 1 0.000021696 0.000000008 -0.000023726 17 6 0.000192976 0.000005317 -0.000235986 18 1 0.000016211 0.000000368 -0.000020598 19 1 0.000021687 -0.000000021 -0.000023714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617718 RMS 0.000145742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551766 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21438 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901579 -0.744019 -0.962728 2 6 0 0.901583 0.744025 -0.962722 3 6 0 1.945433 1.416414 -0.169873 4 6 0 2.868293 0.729147 0.529839 5 6 0 2.868289 -0.729163 0.529834 6 6 0 1.945424 -1.416420 -0.169883 7 1 0 1.934344 2.506546 -0.180088 8 1 0 3.638956 1.228985 1.115125 9 1 0 3.638948 -1.229009 1.115117 10 1 0 1.934329 -2.506552 -0.180106 11 16 0 -2.079737 -0.000003 0.815802 12 8 0 -3.154972 0.000002 -0.090385 13 8 0 -1.864534 0.000003 2.204046 14 6 0 -0.000609 1.470518 -1.643582 15 1 0 -0.008882 2.550453 -1.653481 16 1 0 -0.788004 1.041097 -2.247392 17 6 0 -0.000615 -1.470502 -1.643596 18 1 0 -0.008893 -2.550437 -1.653503 19 1 0 -0.788007 -1.041072 -2.247404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 H 3.499329 2.187600 1.090237 2.129649 3.441811 8 H 3.962758 3.470713 2.134098 1.089183 2.184225 9 H 3.470713 3.962758 3.393739 2.184225 1.089183 10 H 2.187600 3.499329 3.922995 3.441811 2.129649 11 S 3.550348 3.550351 4.379473 5.009634 5.009631 12 O 4.215466 4.215469 5.294022 6.098857 6.098854 13 O 4.270059 4.270057 4.707182 5.072896 5.072897 14 C 2.486299 1.343620 2.441685 3.674778 4.218165 15 H 3.487066 2.137587 2.703051 4.045019 4.878613 16 H 2.773390 2.143206 3.453784 4.602047 4.920902 17 C 1.343620 2.486299 3.780641 4.218165 3.674778 18 H 2.137587 3.487066 4.664382 4.878613 4.045019 19 H 2.143206 2.773390 4.222211 4.920903 4.602047 6 7 8 9 10 6 C 0.000000 7 H 3.922995 0.000000 8 H 3.393739 2.493079 0.000000 9 H 2.134098 4.305533 2.457994 0.000000 10 H 1.090237 5.013098 4.305533 2.493079 0.000000 11 S 4.379467 4.836055 5.856915 5.856911 4.836046 12 O 5.294017 5.673794 7.008645 7.008642 5.673786 13 O 4.707184 5.137930 5.743218 5.743219 5.137933 14 C 3.780641 2.638032 4.573319 5.305116 4.658630 15 H 4.664382 2.439045 4.766360 5.937688 5.614286 16 H 4.222210 3.719202 5.562355 6.004811 4.926518 17 C 2.441685 4.658630 5.305116 4.573318 2.638032 18 H 2.703051 5.614286 5.937688 4.766359 2.439045 19 H 3.453784 4.926518 6.004811 5.562355 3.719202 11 12 13 14 15 11 S 0.000000 12 O 1.406167 0.000000 13 O 1.404825 2.632421 0.000000 14 C 3.540307 3.811147 4.521158 0.000000 15 H 4.109820 4.341192 4.982846 1.080012 0.000000 16 H 3.483622 3.367358 4.696604 1.081193 1.799422 17 C 3.540304 3.811143 4.521164 2.941020 4.020976 18 H 4.109815 4.341186 4.982854 4.020976 5.100891 19 H 3.483622 3.367357 4.696610 2.700496 3.722746 16 17 18 19 16 H 0.000000 17 C 2.700496 0.000000 18 H 3.722746 1.080012 0.000000 19 H 2.082169 1.081193 1.799422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421849 0.5795423 0.5564240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391806170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130024933051E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123323 -0.000003797 -0.000152228 2 6 0.000123331 0.000003786 -0.000152254 3 6 0.000063636 -0.000005484 -0.000067812 4 6 -0.000003302 0.000003444 0.000006337 5 6 -0.000003296 -0.000003442 0.000006323 6 6 0.000063642 0.000005484 -0.000067803 7 1 0.000005526 -0.000000583 -0.000006279 8 1 -0.000006560 -0.000000792 0.000004114 9 1 -0.000006558 0.000000793 0.000004115 10 1 0.000005525 0.000000583 -0.000006272 11 16 -0.000340001 -0.000000027 0.000589272 12 8 0.000064811 0.000000019 0.000068430 13 8 -0.000524535 0.000000008 0.000297774 14 6 0.000181565 -0.000005041 -0.000220523 15 1 0.000015240 -0.000000350 -0.000019233 16 1 0.000020421 0.000000048 -0.000022086 17 6 0.000181579 0.000005032 -0.000220542 18 1 0.000015226 0.000000351 -0.000019235 19 1 0.000020429 -0.000000035 -0.000022096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589272 RMS 0.000138687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347929 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45868 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906915 -0.744005 -0.969247 2 6 0 0.906919 0.744011 -0.969241 3 6 0 1.948098 1.416405 -0.172884 4 6 0 2.868397 0.729147 0.530206 5 6 0 2.868392 -0.729163 0.530201 6 6 0 1.948089 -1.416410 -0.172893 7 1 0 1.937200 2.506534 -0.183354 8 1 0 3.637013 1.228978 1.118172 9 1 0 3.637004 -1.229003 1.118165 10 1 0 1.937184 -2.506540 -0.183369 11 16 0 -2.085007 -0.000004 0.825061 12 8 0 -3.153548 0.000003 -0.089047 13 8 0 -1.881343 0.000004 2.215102 14 6 0 0.007046 1.470467 -1.653183 15 1 0 -0.001181 2.550385 -1.663309 16 1 0 -0.778589 1.040864 -2.259149 17 6 0 0.007041 -1.470451 -1.653198 18 1 0 -0.001191 -2.550369 -1.663333 19 1 0 -0.778590 -1.040839 -2.259163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 H 3.499304 2.187598 1.090234 2.129648 3.441804 8 H 3.962754 3.470720 2.134101 1.089177 2.184217 9 H 3.470720 3.962754 3.393729 2.184217 1.089177 10 H 2.187598 3.499304 3.922974 3.441804 2.129648 11 S 3.567166 3.567169 4.389538 5.015457 5.015453 12 O 4.220860 4.220862 5.295282 6.097453 6.097451 13 O 4.297442 4.297440 4.730040 5.092204 5.092205 14 C 2.486246 1.343609 2.441698 3.674788 4.218155 15 H 3.487029 2.137606 2.703140 4.045107 4.878664 16 H 2.773181 2.143110 3.453745 4.601975 4.920766 17 C 1.343609 2.486246 3.780604 4.218155 3.674788 18 H 2.137606 3.487029 4.664382 4.878665 4.045107 19 H 2.143110 2.773180 4.222018 4.920766 4.601975 6 7 8 9 10 6 C 0.000000 7 H 3.922974 0.000000 8 H 3.393729 2.493087 0.000000 9 H 2.134101 4.305523 2.457981 0.000000 10 H 1.090234 5.013074 4.305523 2.493087 0.000000 11 S 4.389531 4.845388 5.859848 5.859843 4.845376 12 O 5.295276 5.675148 7.005674 7.005670 5.675139 13 O 4.730041 5.159124 5.758982 5.758982 5.159125 14 C 3.780604 2.638054 4.573334 5.305101 4.658580 15 H 4.664382 2.439162 4.766466 5.937740 5.614265 16 H 4.222018 3.719224 5.562304 6.004666 4.926293 17 C 2.441698 4.658580 5.305101 4.573334 2.638054 18 H 2.703140 5.614265 5.937741 4.766467 2.439162 19 H 3.453745 4.926293 6.004666 5.562304 3.719224 11 12 13 14 15 11 S 0.000000 12 O 1.406191 0.000000 13 O 1.404882 2.632035 0.000000 14 C 3.560992 3.820751 4.548835 0.000000 15 H 4.127808 4.349732 5.008146 1.079997 0.000000 16 H 3.507490 3.381296 4.724233 1.081192 1.799456 17 C 3.560989 3.820749 4.548842 2.940917 4.020857 18 H 4.127802 4.349727 5.008156 4.020857 5.100754 19 H 3.507492 3.381298 4.724241 2.700202 3.722405 16 17 18 19 16 H 0.000000 17 C 2.700203 0.000000 18 H 3.722405 1.079997 0.000000 19 H 2.081704 1.081192 1.799456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356716 0.5775752 0.5536365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844329915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130618002595E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116136 -0.000003620 -0.000142610 2 6 0.000116128 0.000003631 -0.000142582 3 6 0.000060886 -0.000005228 -0.000064841 4 6 -0.000001369 0.000003289 0.000003168 5 6 -0.000001374 -0.000003292 0.000003178 6 6 0.000060889 0.000005227 -0.000064859 7 1 0.000005278 -0.000000556 -0.000005981 8 1 -0.000005987 -0.000000755 0.000003501 9 1 -0.000005988 0.000000753 0.000003499 10 1 0.000005278 0.000000556 -0.000005988 11 16 -0.000323341 -0.000000015 0.000560900 12 8 0.000071420 0.000000005 0.000063546 13 8 -0.000505097 0.000000011 0.000276318 14 6 0.000170159 -0.000004739 -0.000205249 15 1 0.000014260 -0.000000332 -0.000017892 16 1 0.000019151 0.000000056 -0.000020494 17 6 0.000170152 0.000004747 -0.000205238 18 1 0.000014274 0.000000331 -0.000017890 19 1 0.000019144 -0.000000070 -0.000020485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560900 RMS 0.000131684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280481 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70299 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912220 -0.743992 -0.975694 2 6 0 0.912224 0.743998 -0.975687 3 6 0 1.950793 1.416395 -0.175925 4 6 0 2.868587 0.729146 0.530442 5 6 0 2.868582 -0.729162 0.530438 6 6 0 1.950785 -1.416401 -0.175935 7 1 0 1.940083 2.506522 -0.186643 8 1 0 3.635203 1.228972 1.121008 9 1 0 3.635195 -1.228997 1.121000 10 1 0 1.940069 -2.506528 -0.186661 11 16 0 -2.090268 -0.000004 0.834345 12 8 0 -3.151859 0.000003 -0.087862 13 8 0 -1.898430 0.000004 2.226124 14 6 0 0.014617 1.470417 -1.662618 15 1 0 0.006433 2.550319 -1.672960 16 1 0 -0.769298 1.040640 -2.270684 17 6 0 0.014611 -1.470401 -1.662632 18 1 0 0.006422 -2.550303 -1.672983 19 1 0 -0.769300 -1.040615 -2.270695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 H 3.499278 2.187596 1.090232 2.129647 3.441797 8 H 3.962749 3.470727 2.134104 1.089171 2.184209 9 H 3.470727 3.962749 3.393718 2.184209 1.089171 10 H 2.187596 3.499278 3.922953 3.441797 2.129647 11 S 3.583949 3.583952 4.399659 5.021380 5.021377 12 O 4.225934 4.225936 5.296318 6.095877 6.095875 13 O 4.324919 4.324916 4.753159 5.111891 5.111892 14 C 2.486195 1.343598 2.441711 3.674798 4.218146 15 H 3.486992 2.137625 2.703226 4.045192 4.878714 16 H 2.772979 2.143018 3.453708 4.601906 4.920635 17 C 1.343598 2.486195 3.780568 4.218146 3.674798 18 H 2.137625 3.486992 4.664382 4.878714 4.045192 19 H 2.143018 2.772979 4.221833 4.920635 4.601906 6 7 8 9 10 6 C 0.000000 7 H 3.922953 0.000000 8 H 3.393718 2.493094 0.000000 9 H 2.134104 4.305512 2.457969 0.000000 10 H 1.090232 5.013050 4.305512 2.493094 0.000000 11 S 4.399654 4.854773 5.862898 5.862894 4.854764 12 O 5.296313 5.676291 7.002567 7.002564 5.676283 13 O 4.753162 5.180566 5.775183 5.775184 5.180570 14 C 3.780567 2.638075 4.573348 5.305087 4.658530 15 H 4.664382 2.439275 4.766570 5.937790 5.614244 16 H 4.221833 3.719245 5.562254 6.004525 4.926075 17 C 2.441711 4.658530 5.305087 4.573348 2.638074 18 H 2.703226 5.614244 5.937790 4.766569 2.439274 19 H 3.453708 4.926075 6.004526 5.562254 3.719245 11 12 13 14 15 11 S 0.000000 12 O 1.406216 0.000000 13 O 1.404939 2.631657 0.000000 14 C 3.581550 3.829953 4.576481 0.000000 15 H 4.145706 4.357918 5.033435 1.079983 0.000000 16 H 3.531162 3.394736 4.751752 1.081191 1.799489 17 C 3.581547 3.829951 4.576488 2.940818 4.020741 18 H 4.145699 4.357913 5.033444 4.020741 5.100622 19 H 3.531161 3.394736 4.751758 2.699920 3.722077 16 17 18 19 16 H 0.000000 17 C 2.699920 0.000000 18 H 3.722077 1.079983 0.000000 19 H 2.081255 1.081191 1.799489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293659 0.5755878 0.5508684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328922550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131178706511E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108971 -0.000003457 -0.000133034 2 6 0.000108976 0.000003445 -0.000133057 3 6 0.000058151 -0.000004949 -0.000061897 4 6 0.000000604 0.000003107 0.000000161 5 6 0.000000610 -0.000003105 0.000000148 6 6 0.000058153 0.000004949 -0.000061884 7 1 0.000005036 -0.000000529 -0.000005700 8 1 -0.000005403 -0.000000710 0.000002907 9 1 -0.000005402 0.000000712 0.000002909 10 1 0.000005036 0.000000529 -0.000005692 11 16 -0.000307015 -0.000000011 0.000532690 12 8 0.000077954 0.000000013 0.000058982 13 8 -0.000485561 0.000000000 0.000254782 14 6 0.000158774 -0.000004441 -0.000190165 15 1 0.000013308 -0.000000310 -0.000016562 16 1 0.000017860 0.000000086 -0.000018916 17 6 0.000158787 0.000004433 -0.000190182 18 1 0.000013295 0.000000311 -0.000016565 19 1 0.000017868 -0.000000073 -0.000018925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532690 RMS 0.000124757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012376043 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94729 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917490 -0.743978 -0.982059 2 6 0 0.917493 0.743984 -0.982053 3 6 0 1.953523 1.416386 -0.179000 4 6 0 2.868876 0.729145 0.530538 5 6 0 2.868871 -0.729161 0.530534 6 6 0 1.953514 -1.416392 -0.179008 7 1 0 1.943000 2.506510 -0.189962 8 1 0 3.633548 1.228966 1.123613 9 1 0 3.633540 -1.228990 1.123606 10 1 0 1.942984 -2.506516 -0.189977 11 16 0 -2.095519 -0.000004 0.843652 12 8 0 -3.149885 0.000004 -0.086845 13 8 0 -1.915815 0.000004 2.237108 14 6 0 0.022089 1.470369 -1.671870 15 1 0 0.013945 2.550255 -1.682415 16 1 0 -0.760153 1.040424 -2.281968 17 6 0 0.022084 -1.470353 -1.671885 18 1 0 0.013934 -2.550239 -1.682439 19 1 0 -0.760153 -1.040399 -2.281982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 H 3.499252 2.187594 1.090230 2.129646 3.441791 8 H 3.962744 3.470733 2.134107 1.089165 2.184201 9 H 3.470733 3.962744 3.393708 2.184201 1.089165 10 H 2.187594 3.499252 3.922931 3.441791 2.129646 11 S 3.600686 3.600689 4.409843 5.027417 5.027413 12 O 4.230656 4.230658 5.297113 6.094120 6.094117 13 O 4.352489 4.352487 4.776557 5.131988 5.131988 14 C 2.486145 1.343589 2.441723 3.674807 4.218137 15 H 3.486957 2.137644 2.703309 4.045273 4.878762 16 H 2.772785 2.142930 3.453673 4.601840 4.920509 17 C 1.343589 2.486145 3.780532 4.218137 3.674807 18 H 2.137644 3.486957 4.664381 4.878762 4.045274 19 H 2.142930 2.772785 4.221654 4.920509 4.601840 6 7 8 9 10 6 C 0.000000 7 H 3.922931 0.000000 8 H 3.393708 2.493101 0.000000 9 H 2.134107 4.305502 2.457956 0.000000 10 H 1.090230 5.013026 4.305502 2.493101 0.000000 11 S 4.409836 4.864217 5.866085 5.866080 4.864206 12 O 5.297108 5.677208 6.999323 6.999319 5.677199 13 O 4.776558 5.202278 5.791861 5.791861 5.202280 14 C 3.780532 2.638093 4.573361 5.305073 4.658482 15 H 4.664381 2.439382 4.766669 5.937838 5.614223 16 H 4.221655 3.719265 5.562206 6.004391 4.925866 17 C 2.441723 4.658482 5.305073 4.573362 2.638094 18 H 2.703310 5.614223 5.937838 4.766669 2.439382 19 H 3.453673 4.925866 6.004391 5.562206 3.719265 11 12 13 14 15 11 S 0.000000 12 O 1.406241 0.000000 13 O 1.404995 2.631290 0.000000 14 C 3.601960 3.838711 4.604080 0.000000 15 H 4.163493 4.365712 5.058697 1.079968 0.000000 16 H 3.554602 3.407618 4.779129 1.081191 1.799522 17 C 3.601957 3.838709 4.604088 2.940722 4.020630 18 H 4.163487 4.365709 5.058707 4.020630 5.100494 19 H 3.554604 3.407621 4.779138 2.699648 3.721761 16 17 18 19 16 H 0.000000 17 C 2.699648 0.000000 18 H 3.721762 1.079968 0.000000 19 H 2.080823 1.081191 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232748 0.5735799 0.5481205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7847182114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131707449445E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101871 -0.000003248 -0.000123632 2 6 0.000101863 0.000003258 -0.000123604 3 6 0.000055471 -0.000004650 -0.000058924 4 6 0.000002624 0.000002926 -0.000002737 5 6 0.000002620 -0.000002928 -0.000002726 6 6 0.000055471 0.000004651 -0.000058939 7 1 0.000004794 -0.000000497 -0.000005401 8 1 -0.000004808 -0.000000668 0.000002346 9 1 -0.000004809 0.000000666 0.000002344 10 1 0.000004796 0.000000497 -0.000005409 11 16 -0.000291100 -0.000000013 0.000504682 12 8 0.000084363 0.000000004 0.000054802 13 8 -0.000465984 0.000000010 0.000233245 14 6 0.000147490 -0.000004121 -0.000175381 15 1 0.000012347 -0.000000289 -0.000015271 16 1 0.000016578 0.000000091 -0.000017383 17 6 0.000147483 0.000004129 -0.000175369 18 1 0.000012362 0.000000288 -0.000015271 19 1 0.000016570 -0.000000103 -0.000017373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504682 RMS 0.000117934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656925 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19159 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922717 -0.743965 -0.988334 2 6 0 0.922720 0.743971 -0.988327 3 6 0 1.956290 1.416376 -0.182107 4 6 0 2.869278 0.729145 0.530482 5 6 0 2.869274 -0.729161 0.530477 6 6 0 1.956282 -1.416382 -0.182118 7 1 0 1.945950 2.506498 -0.193306 8 1 0 3.632068 1.228959 1.125970 9 1 0 3.632060 -1.228984 1.125962 10 1 0 1.945936 -2.506504 -0.193324 11 16 0 -2.100759 -0.000004 0.852982 12 8 0 -3.147602 0.000004 -0.086009 13 8 0 -1.933517 0.000004 2.248045 14 6 0 0.029450 1.470323 -1.680922 15 1 0 0.021342 2.550194 -1.691659 16 1 0 -0.751172 1.040217 -2.292978 17 6 0 0.029445 -1.470308 -1.680936 18 1 0 0.021332 -2.550178 -1.691683 19 1 0 -0.751175 -1.040192 -2.292990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 H 3.499226 2.187592 1.090228 2.129645 3.441784 8 H 3.962738 3.470739 2.134109 1.089159 2.184193 9 H 3.470739 3.962738 3.393697 2.184193 1.089159 10 H 2.187592 3.499226 3.922910 3.441784 2.129645 11 S 3.617365 3.617368 4.420090 5.033581 5.033578 12 O 4.234994 4.234995 5.297647 6.092171 6.092169 13 O 4.380150 4.380147 4.800245 5.152525 5.152526 14 C 2.486097 1.343579 2.441734 3.674816 4.218129 15 H 3.486922 2.137662 2.703389 4.045352 4.878809 16 H 2.772599 2.142846 3.453639 4.601777 4.920389 17 C 1.343579 2.486097 3.780498 4.218129 3.674816 18 H 2.137662 3.486922 4.664380 4.878808 4.045352 19 H 2.142846 2.772599 4.221483 4.920389 4.601777 6 7 8 9 10 6 C 0.000000 7 H 3.922910 0.000000 8 H 3.393697 2.493108 0.000000 9 H 2.134109 4.305492 2.457943 0.000000 10 H 1.090228 5.013002 4.305492 2.493108 0.000000 11 S 4.420084 4.873718 5.869428 5.869423 4.873709 12 O 5.297643 5.677878 6.995938 6.995935 5.677871 13 O 4.800248 5.224267 5.809055 5.809056 5.224273 14 C 3.780498 2.638111 4.573374 5.305059 4.658435 15 H 4.664380 2.439485 4.766764 5.937883 5.614202 16 H 4.221483 3.719284 5.562160 6.004261 4.925664 17 C 2.441734 4.658435 5.305059 4.573374 2.638111 18 H 2.703389 5.614202 5.937883 4.766763 2.439485 19 H 3.453639 4.925664 6.004261 5.562160 3.719284 11 12 13 14 15 11 S 0.000000 12 O 1.406266 0.000000 13 O 1.405052 2.630933 0.000000 14 C 3.622199 3.846979 4.631615 0.000000 15 H 4.181151 4.373075 5.083917 1.079955 0.000000 16 H 3.577780 3.419887 4.806336 1.081192 1.799554 17 C 3.622196 3.846977 4.631623 2.940631 4.020524 18 H 4.181146 4.373072 5.083928 4.020524 5.100372 19 H 3.577780 3.419888 4.806344 2.699387 3.721459 16 17 18 19 16 H 0.000000 17 C 2.699387 0.000000 18 H 3.721459 1.079955 0.000000 19 H 2.080409 1.081192 1.799554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174065 0.5715513 0.5453940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400885156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132204758120E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094854 -0.000003050 -0.000114339 2 6 0.000094859 0.000003040 -0.000114361 3 6 0.000052828 -0.000004334 -0.000055994 4 6 0.000004678 0.000002734 -0.000005462 5 6 0.000004684 -0.000002732 -0.000005476 6 6 0.000052835 0.000004333 -0.000055986 7 1 0.000004560 -0.000000463 -0.000005121 8 1 -0.000004206 -0.000000619 0.000001810 9 1 -0.000004204 0.000000620 0.000001812 10 1 0.000004560 0.000000464 -0.000005114 11 16 -0.000275692 -0.000000017 0.000476985 12 8 0.000090625 0.000000015 0.000051076 13 8 -0.000446436 0.000000004 0.000211709 14 6 0.000136318 -0.000003803 -0.000160876 15 1 0.000011422 -0.000000266 -0.000014003 16 1 0.000015285 0.000000113 -0.000015876 17 6 0.000136331 0.000003795 -0.000160894 18 1 0.000011409 0.000000267 -0.000014004 19 1 0.000015292 -0.000000101 -0.000015886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476985 RMS 0.000111243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170397 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43589 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927895 -0.743952 -0.994507 2 6 0 0.927899 0.743958 -0.994500 3 6 0 1.959101 1.416367 -0.185251 4 6 0 2.869809 0.729144 0.530261 5 6 0 2.869804 -0.729160 0.530257 6 6 0 1.959093 -1.416373 -0.185261 7 1 0 1.948941 2.506486 -0.196681 8 1 0 3.630787 1.228952 1.128055 9 1 0 3.630779 -1.228977 1.128048 10 1 0 1.948925 -2.506491 -0.196697 11 16 0 -2.105989 -0.000005 0.862331 12 8 0 -3.144985 0.000005 -0.085371 13 8 0 -1.951557 0.000004 2.258926 14 6 0 0.036683 1.470280 -1.689751 15 1 0 0.028610 2.550136 -1.700671 16 1 0 -0.742385 1.040018 -2.303679 17 6 0 0.036679 -1.470264 -1.689766 18 1 0 0.028600 -2.550120 -1.700695 19 1 0 -0.742385 -1.039993 -2.303693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875057 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 H 3.499201 2.187590 1.090226 2.129645 3.441777 8 H 3.962732 3.470745 2.134111 1.089153 2.184184 9 H 3.470745 3.962732 3.393686 2.184184 1.089153 10 H 2.187590 3.499201 3.922888 3.441777 2.129645 11 S 3.633972 3.633975 4.430406 5.039890 5.039886 12 O 4.238909 4.238911 5.297901 6.090024 6.090022 13 O 4.407895 4.407892 4.824245 5.173538 5.173538 14 C 2.486050 1.343571 2.441745 3.674825 4.218121 15 H 3.486889 2.137680 2.703466 4.045428 4.878853 16 H 2.772421 2.142766 3.453607 4.601717 4.920273 17 C 1.343571 2.486050 3.780465 4.218121 3.674825 18 H 2.137681 3.486889 4.664378 4.878853 4.045428 19 H 2.142766 2.772420 4.221319 4.920273 4.601717 6 7 8 9 10 6 C 0.000000 7 H 3.922888 0.000000 8 H 3.393686 2.493115 0.000000 9 H 2.134111 4.305481 2.457930 0.000000 10 H 1.090226 5.012977 4.305481 2.493115 0.000000 11 S 4.430399 4.883283 5.872950 5.872945 4.883272 12 O 5.297897 5.678285 6.992411 6.992407 5.678278 13 O 4.824247 5.246555 5.826813 5.826813 5.246558 14 C 3.780465 2.638126 4.573385 5.305045 4.658389 15 H 4.664378 2.439583 4.766854 5.937926 5.614181 16 H 4.221319 3.719301 5.562116 6.004136 4.925470 17 C 2.441745 4.658389 5.305045 4.573385 2.638126 18 H 2.703466 5.614181 5.937927 4.766855 2.439583 19 H 3.453607 4.925470 6.004136 5.562116 3.719302 11 12 13 14 15 11 S 0.000000 12 O 1.406291 0.000000 13 O 1.405107 2.630589 0.000000 14 C 3.642239 3.854706 4.659062 0.000000 15 H 4.198655 4.379962 5.109074 1.079941 0.000000 16 H 3.600650 3.431473 4.833331 1.081194 1.799585 17 C 3.642237 3.854706 4.659071 2.940544 4.020423 18 H 4.198650 4.379960 5.109086 4.020423 5.100256 19 H 3.600652 3.431477 4.833341 2.699138 3.721169 16 17 18 19 16 H 0.000000 17 C 2.699138 0.000000 18 H 3.721169 1.079941 0.000000 19 H 2.080011 1.081194 1.799585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117709 0.5695018 0.5426900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2992075079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132671281553E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088000 -0.000002810 -0.000105283 2 6 0.000087994 0.000002820 -0.000105257 3 6 0.000050247 -0.000003991 -0.000053090 4 6 0.000006779 0.000002510 -0.000008049 5 6 0.000006776 -0.000002513 -0.000008040 6 6 0.000050247 0.000003991 -0.000053104 7 1 0.000004328 -0.000000429 -0.000004828 8 1 -0.000003595 -0.000000569 0.000001313 9 1 -0.000003595 0.000000567 0.000001310 10 1 0.000004329 0.000000429 -0.000004836 11 16 -0.000260881 -0.000000019 0.000449688 12 8 0.000096706 0.000000008 0.000047862 13 8 -0.000426976 0.000000012 0.000190207 14 6 0.000125322 -0.000003457 -0.000146755 15 1 0.000010487 -0.000000244 -0.000012770 16 1 0.000014011 0.000000107 -0.000014431 17 6 0.000125316 0.000003465 -0.000146745 18 1 0.000010500 0.000000242 -0.000012769 19 1 0.000014004 -0.000000119 -0.000014423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449688 RMS 0.000104714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958587 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68019 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933017 -0.743939 -1.000566 2 6 0 0.933021 0.743944 -1.000559 3 6 0 1.961960 1.416357 -0.188431 4 6 0 2.870485 0.729143 0.529862 5 6 0 2.870480 -0.729159 0.529857 6 6 0 1.961953 -1.416363 -0.188442 7 1 0 1.951975 2.506473 -0.200083 8 1 0 3.629732 1.228946 1.129846 9 1 0 3.629725 -1.228971 1.129837 10 1 0 1.951961 -2.506479 -0.200102 11 16 0 -2.111206 -0.000005 0.871695 12 8 0 -3.142010 0.000005 -0.084947 13 8 0 -1.969956 0.000005 2.269739 14 6 0 0.043771 1.470239 -1.698335 15 1 0 0.035729 2.550081 -1.709427 16 1 0 -0.733815 1.039827 -2.314039 17 6 0 0.043766 -1.470223 -1.698350 18 1 0 0.035719 -2.550065 -1.709451 19 1 0 -0.733818 -1.039803 -2.314051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 H 3.499175 2.187587 1.090224 2.129645 3.441770 8 H 3.962726 3.470750 2.134114 1.089147 2.184176 9 H 3.470750 3.962726 3.393675 2.184176 1.089147 10 H 2.187587 3.499175 3.922867 3.441770 2.129645 11 S 3.650492 3.650494 4.440792 5.046359 5.046357 12 O 4.242365 4.242366 5.297856 6.087670 6.087669 13 O 4.435719 4.435715 4.848569 5.195063 5.195064 14 C 2.486006 1.343563 2.441754 3.674833 4.218113 15 H 3.486857 2.137698 2.703539 4.045500 4.878895 16 H 2.772249 2.142689 3.453576 4.601660 4.920163 17 C 1.343563 2.486006 3.780433 4.218113 3.674833 18 H 2.137698 3.486857 4.664377 4.878895 4.045500 19 H 2.142689 2.772249 4.221161 4.920163 4.601660 6 7 8 9 10 6 C 0.000000 7 H 3.922867 0.000000 8 H 3.393675 2.493122 0.000000 9 H 2.134114 4.305471 2.457916 0.000000 10 H 1.090224 5.012953 4.305471 2.493122 0.000000 11 S 4.440786 4.892911 5.876677 5.876673 4.892902 12 O 5.297854 5.678409 6.988742 6.988740 5.678404 13 O 4.848573 5.269151 5.845183 5.845185 5.269157 14 C 3.780433 2.638140 4.573396 5.305031 4.658345 15 H 4.664377 2.439676 4.766941 5.937968 5.614161 16 H 4.221161 3.719318 5.562073 6.004016 4.925283 17 C 2.441754 4.658345 5.305031 4.573396 2.638139 18 H 2.703539 5.614161 5.937967 4.766941 2.439676 19 H 3.453576 4.925283 6.004016 5.562073 3.719318 11 12 13 14 15 11 S 0.000000 12 O 1.406315 0.000000 13 O 1.405162 2.630259 0.000000 14 C 3.662049 3.861841 4.686396 0.000000 15 H 4.215976 4.386325 5.134143 1.079928 0.000000 16 H 3.623169 3.442308 4.860071 1.081197 1.799616 17 C 3.662045 3.861841 4.686404 2.940463 4.020327 18 H 4.215970 4.386323 5.134155 4.020327 5.100145 19 H 3.623169 3.442310 4.860079 2.698900 3.720892 16 17 18 19 16 H 0.000000 17 C 2.698900 0.000000 18 H 3.720892 1.079928 0.000000 19 H 2.079630 1.081197 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063796 0.5674309 0.5400097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0623086610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133107788998E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081282 -0.000002572 -0.000096398 2 6 0.000081283 0.000002567 -0.000096413 3 6 0.000047731 -0.000003630 -0.000050225 4 6 0.000008901 0.000002285 -0.000010464 5 6 0.000008907 -0.000002284 -0.000010477 6 6 0.000047740 0.000003630 -0.000050225 7 1 0.000004112 -0.000000390 -0.000004562 8 1 -0.000002977 -0.000000513 0.000000841 9 1 -0.000002976 0.000000514 0.000000843 10 1 0.000004113 0.000000391 -0.000004559 11 16 -0.000246743 -0.000000023 0.000422866 12 8 0.000102576 0.000000012 0.000045227 13 8 -0.000407672 0.000000012 0.000168775 14 6 0.000114529 -0.000003117 -0.000133015 15 1 0.000009595 -0.000000219 -0.000011573 16 1 0.000012737 0.000000115 -0.000013019 17 6 0.000114535 0.000003111 -0.000133024 18 1 0.000009589 0.000000219 -0.000011573 19 1 0.000012740 -0.000000108 -0.000013025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422866 RMS 0.000098376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019080029 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92449 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938075 -0.743926 -1.006495 2 6 0 0.938078 0.743931 -1.006489 3 6 0 1.964875 1.416348 -0.191650 4 6 0 2.871327 0.729141 0.529268 5 6 0 2.871323 -0.729158 0.529262 6 6 0 1.964868 -1.416354 -0.191661 7 1 0 1.955060 2.506461 -0.203519 8 1 0 3.628937 1.228939 1.131311 9 1 0 3.628929 -1.228964 1.131302 10 1 0 1.955047 -2.506467 -0.203537 11 16 0 -2.116410 -0.000006 0.881068 12 8 0 -3.138651 0.000006 -0.084754 13 8 0 -1.988736 0.000006 2.280471 14 6 0 0.050693 1.470201 -1.706645 15 1 0 0.042679 2.550028 -1.717899 16 1 0 -0.725499 1.039645 -2.324012 17 6 0 0.050688 -1.470185 -1.706660 18 1 0 0.042670 -2.550012 -1.717924 19 1 0 -0.725500 -1.039621 -2.324025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 H 3.499149 2.187584 1.090222 2.129644 3.441763 8 H 3.962720 3.470755 2.134115 1.089140 2.184167 9 H 3.470755 3.962720 3.393664 2.184167 1.089140 10 H 2.187584 3.499149 3.922845 3.441763 2.129644 11 S 3.666905 3.666908 4.451255 5.053013 5.053010 12 O 4.245319 4.245320 5.297493 6.085105 6.085103 13 O 4.463609 4.463605 4.873238 5.217141 5.217143 14 C 2.485963 1.343555 2.441762 3.674840 4.218105 15 H 3.486827 2.137716 2.703610 4.045570 4.878936 16 H 2.772085 2.142616 3.453547 4.601605 4.920057 17 C 1.343555 2.485963 3.780402 4.218105 3.674840 18 H 2.137716 3.486827 4.664375 4.878936 4.045570 19 H 2.142616 2.772085 4.221010 4.920057 4.601605 6 7 8 9 10 6 C 0.000000 7 H 3.922845 0.000000 8 H 3.393664 2.493129 0.000000 9 H 2.134115 4.305460 2.457903 0.000000 10 H 1.090222 5.012928 4.305460 2.493129 0.000000 11 S 4.451249 4.902609 5.880641 5.880636 4.902599 12 O 5.297491 5.678232 6.984937 6.984934 5.678228 13 O 4.873242 5.292074 5.864221 5.864223 5.292081 14 C 3.780402 2.638151 4.573405 5.305018 4.658303 15 H 4.664375 2.439764 4.767024 5.938006 5.614141 16 H 4.221010 3.719333 5.562032 6.003901 4.925104 17 C 2.441762 4.658303 5.305018 4.573405 2.638151 18 H 2.703610 5.614141 5.938006 4.767024 2.439764 19 H 3.453547 4.925104 6.003901 5.562032 3.719333 11 12 13 14 15 11 S 0.000000 12 O 1.406339 0.000000 13 O 1.405215 2.629943 0.000000 14 C 3.681589 3.868322 4.713580 0.000000 15 H 4.233080 4.392111 5.159091 1.079915 0.000000 16 H 3.645277 3.452308 4.886500 1.081200 1.799646 17 C 3.681586 3.868323 4.713590 2.940386 4.020237 18 H 4.233074 4.392111 5.159105 4.020237 5.100040 19 H 3.645278 3.452312 4.886510 2.698674 3.720627 16 17 18 19 16 H 0.000000 17 C 2.698674 0.000000 18 H 3.720627 1.079915 0.000000 19 H 2.079266 1.081200 1.799646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012462 0.5653382 0.5373547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296595094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133515165511E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074760 -0.000002308 -0.000087785 2 6 0.000074757 0.000002306 -0.000087778 3 6 0.000045322 -0.000003248 -0.000047443 4 6 0.000011050 0.000002044 -0.000012722 5 6 0.000011050 -0.000002043 -0.000012721 6 6 0.000045324 0.000003248 -0.000047447 7 1 0.000003897 -0.000000352 -0.000004283 8 1 -0.000002358 -0.000000456 0.000000412 9 1 -0.000002358 0.000000456 0.000000412 10 1 0.000003897 0.000000352 -0.000004284 11 16 -0.000233358 -0.000000024 0.000396603 12 8 0.000108205 0.000000012 0.000043234 13 8 -0.000388579 0.000000014 0.000147428 14 6 0.000103998 -0.000002756 -0.000119732 15 1 0.000008708 -0.000000194 -0.000010409 16 1 0.000011487 0.000000108 -0.000011671 17 6 0.000104001 0.000002758 -0.000119733 18 1 0.000008711 0.000000194 -0.000010410 19 1 0.000011487 -0.000000110 -0.000011670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396603 RMS 0.000092259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601921 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16879 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943059 -0.743913 -1.012279 2 6 0 0.943062 0.743918 -1.012272 3 6 0 1.967853 1.416338 -0.194909 4 6 0 2.872357 0.729140 0.528461 5 6 0 2.872353 -0.729156 0.528455 6 6 0 1.967845 -1.416344 -0.194919 7 1 0 1.958203 2.506449 -0.206985 8 1 0 3.628434 1.228932 1.132421 9 1 0 3.628427 -1.228957 1.132412 10 1 0 1.958190 -2.506454 -0.207004 11 16 0 -2.121602 -0.000007 0.890443 12 8 0 -3.134881 0.000006 -0.084811 13 8 0 -2.007919 0.000007 2.291104 14 6 0 0.057425 1.470165 -1.714648 15 1 0 0.049437 2.549978 -1.726055 16 1 0 -0.717470 1.039471 -2.333554 17 6 0 0.057420 -1.470150 -1.714663 18 1 0 0.049428 -2.549962 -1.726081 19 1 0 -0.717471 -1.039447 -2.333568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 S 3.683191 3.683193 4.461800 5.059873 5.059870 12 O 4.247730 4.247730 5.296793 6.082323 6.082322 13 O 4.491551 4.491546 4.898266 5.239813 5.239815 14 C 2.485923 1.343547 2.441770 3.674847 4.218098 15 H 3.486797 2.137734 2.703677 4.045637 4.878975 16 H 2.771927 2.142546 3.453519 4.601553 4.919957 17 C 1.343547 2.485923 3.780373 4.218098 3.674847 18 H 2.137734 3.486797 4.664374 4.878975 4.045637 19 H 2.142546 2.771927 4.220865 4.919957 4.601553 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 S 4.461793 4.912380 5.884875 5.884870 4.912369 12 O 5.296791 5.677736 6.980999 6.980997 5.677733 13 O 4.898271 5.315339 5.883984 5.883987 5.315347 14 C 3.780373 2.638160 4.573412 5.305004 4.658262 15 H 4.664374 2.439848 4.767103 5.938043 5.614122 16 H 4.220865 3.719347 5.561992 6.003791 4.924932 17 C 2.441770 4.658262 5.305004 4.573412 2.638160 18 H 2.703677 5.614122 5.938043 4.767103 2.439848 19 H 3.453519 4.924932 6.003791 5.561992 3.719347 11 12 13 14 15 11 S 0.000000 12 O 1.406363 0.000000 13 O 1.405267 2.629642 0.000000 14 C 3.700818 3.874087 4.740575 0.000000 15 H 4.249929 4.397263 5.183882 1.079903 0.000000 16 H 3.666914 3.461389 4.912556 1.081205 1.799676 17 C 3.700815 3.874089 4.740586 2.940315 4.020152 18 H 4.249923 4.397264 5.183897 4.020152 5.099941 19 H 3.666915 3.461393 4.912566 2.698458 3.720375 16 17 18 19 16 H 0.000000 17 C 2.698458 0.000000 18 H 3.720375 1.079903 0.000000 19 H 2.078918 1.081205 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963865 0.5632231 0.5347267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015658757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Chelatropic Xyl\IRC TS C 3-1.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133894406745E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068453 -0.000002024 -0.000079435 2 6 0.000068451 0.000002022 -0.000079436 3 6 0.000043004 -0.000002847 -0.000044718 4 6 0.000013213 0.000001788 -0.000014810 5 6 0.000013215 -0.000001788 -0.000014814 6 6 0.000043007 0.000002847 -0.000044719 7 1 0.000003693 -0.000000311 -0.000004017 8 1 -0.000001739 -0.000000396 0.000000014 9 1 -0.000001739 0.000000396 0.000000014 10 1 0.000003693 0.000000311 -0.000004017 11 16 -0.000220804 -0.000000026 0.000370973 12 8 0.000113572 0.000000012 0.000041930 13 8 -0.000369752 0.000000015 0.000126198 14 6 0.000093752 -0.000002393 -0.000106913 15 1 0.000007857 -0.000000168 -0.000009292 16 1 0.000010255 0.000000101 -0.000010373 17 6 0.000093757 0.000002392 -0.000106919 18 1 0.000007856 0.000000168 -0.000009292 19 1 0.000010256 -0.000000100 -0.000010374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370973 RMS 0.000086392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599814 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41308 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41308 2 -0.01735 -14.16879 3 -0.01731 -13.92449 4 -0.01727 -13.68019 5 -0.01722 -13.43589 6 -0.01717 -13.19159 7 -0.01712 -12.94729 8 -0.01706 -12.70299 9 -0.01700 -12.45868 10 -0.01694 -12.21438 11 -0.01688 -11.97007 12 -0.01681 -11.72576 13 -0.01673 -11.48146 14 -0.01666 -11.23715 15 -0.01658 -10.99284 16 -0.01650 -10.74853 17 -0.01641 -10.50423 18 -0.01632 -10.25992 19 -0.01623 -10.01561 20 -0.01614 -9.77130 21 -0.01604 -9.52699 22 -0.01593 -9.28269 23 -0.01583 -9.03838 24 -0.01572 -8.79407 25 -0.01560 -8.54976 26 -0.01548 -8.30545 27 -0.01536 -8.06115 28 -0.01523 -7.81684 29 -0.01510 -7.57254 30 -0.01495 -7.32823 31 -0.01480 -7.08392 32 -0.01464 -6.83962 33 -0.01447 -6.59531 34 -0.01429 -6.35101 35 -0.01409 -6.10670 36 -0.01388 -5.86239 37 -0.01366 -5.61809 38 -0.01341 -5.37378 39 -0.01315 -5.12948 40 -0.01286 -4.88519 41 -0.01255 -4.64090 42 -0.01221 -4.39663 43 -0.01184 -4.15236 44 -0.01143 -3.90810 45 -0.01098 -3.66384 46 -0.01049 -3.41960 47 -0.00995 -3.17535 48 -0.00935 -2.93111 49 -0.00869 -2.68687 50 -0.00797 -2.44262 51 -0.00718 -2.19836 52 -0.00634 -1.95410 53 -0.00543 -1.70983 54 -0.00448 -1.46556 55 -0.00351 -1.22129 56 -0.00254 -0.97701 57 -0.00162 -0.73274 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48849 63 -0.00339 0.73275 64 -0.00647 0.97703 65 -0.01052 1.22131 66 -0.01536 1.46559 67 -0.02077 1.70987 68 -0.02654 1.95414 69 -0.03251 2.19842 70 -0.03853 2.44269 71 -0.04448 2.68697 72 -0.05023 2.93124 73 -0.05571 3.17551 74 -0.06082 3.41978 75 -0.06548 3.66402 76 -0.06964 3.90823 77 -0.07325 4.15237 78 -0.07630 4.39639 79 -0.07884 4.64026 80 -0.08093 4.88404 81 -0.08267 5.12788 82 -0.08414 5.37186 83 -0.08540 5.61591 84 -0.08648 5.85995 85 -0.08741 6.10394 86 -0.08822 6.34789 87 -0.08895 6.59186 88 -0.08963 6.83592 89 -0.09026 7.08006 90 -0.09087 7.32427 91 -0.09145 7.56852 92 -0.09202 7.81280 93 -0.09257 8.05710 94 -0.09310 8.30139 95 -0.09362 8.54570 96 -0.09413 8.79000 97 -0.09462 9.03431 98 -0.09510 9.27861 99 -0.09556 9.52292 100 -0.09601 9.76723 101 -0.09645 10.01153 102 -0.09687 10.25584 103 -0.09729 10.50015 104 -0.09768 10.74445 105 -0.09807 10.98876 106 -0.09845 11.23307 107 -0.09881 11.47738 108 -0.09916 11.72168 109 -0.09950 11.96599 110 -0.09983 12.21030 111 -0.10014 12.45460 112 -0.10045 12.69891 113 -0.10075 12.94322 114 -0.10103 13.18753 115 -0.10130 13.43183 116 -0.10157 13.67614 117 -0.10182 13.92045 118 -0.10207 14.16476 119 -0.10230 14.40906 120 -0.10253 14.65337 121 -0.10274 14.89768 122 -0.10295 15.14199 123 -0.10314 15.38629 124 -0.10333 15.63060 125 -0.10351 15.87491 126 -0.10369 16.11921 127 -0.10385 16.36352 128 -0.10401 16.60783 129 -0.10415 16.85214 130 -0.10429 17.09644 131 -0.10442 17.34075 132 -0.10455 17.58506 133 -0.10467 17.82936 134 -0.10478 18.07367 135 -0.10488 18.31798 136 -0.10498 18.56229 137 -0.10507 18.80659 138 -0.10515 19.05090 139 -0.10523 19.29521 140 -0.10529 19.53952 141 -0.10536 19.78383 142 -0.10541 20.02814 143 -0.10547 20.27245 144 -0.10551 20.51676 145 -0.10555 20.76107 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943059 -0.743913 -1.012279 2 6 0 0.943062 0.743918 -1.012272 3 6 0 1.967853 1.416338 -0.194909 4 6 0 2.872357 0.729140 0.528461 5 6 0 2.872353 -0.729156 0.528455 6 6 0 1.967845 -1.416344 -0.194919 7 1 0 1.958203 2.506449 -0.206985 8 1 0 3.628434 1.228932 1.132421 9 1 0 3.628427 -1.228957 1.132412 10 1 0 1.958190 -2.506454 -0.207004 11 16 0 -2.121602 -0.000007 0.890443 12 8 0 -3.134881 0.000006 -0.084811 13 8 0 -2.007919 0.000007 2.291104 14 6 0 0.057425 1.470165 -1.714648 15 1 0 0.049437 2.549978 -1.726055 16 1 0 -0.717470 1.039471 -2.333554 17 6 0 0.057420 -1.470150 -1.714663 18 1 0 0.049428 -2.549962 -1.726081 19 1 0 -0.717471 -1.039447 -2.333568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 S 3.683191 3.683193 4.461800 5.059873 5.059870 12 O 4.247730 4.247730 5.296793 6.082323 6.082322 13 O 4.491551 4.491546 4.898266 5.239813 5.239815 14 C 2.485923 1.343547 2.441770 3.674847 4.218098 15 H 3.486797 2.137734 2.703677 4.045637 4.878975 16 H 2.771927 2.142546 3.453519 4.601553 4.919957 17 C 1.343547 2.485923 3.780373 4.218098 3.674847 18 H 2.137734 3.486797 4.664374 4.878975 4.045637 19 H 2.142546 2.771927 4.220865 4.919957 4.601553 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 S 4.461793 4.912380 5.884875 5.884870 4.912369 12 O 5.296791 5.677736 6.980999 6.980997 5.677733 13 O 4.898271 5.315339 5.883984 5.883987 5.315347 14 C 3.780373 2.638160 4.573412 5.305004 4.658262 15 H 4.664374 2.439848 4.767103 5.938043 5.614122 16 H 4.220865 3.719347 5.561992 6.003791 4.924932 17 C 2.441770 4.658262 5.305004 4.573412 2.638160 18 H 2.703677 5.614122 5.938043 4.767103 2.439848 19 H 3.453519 4.924932 6.003791 5.561992 3.719347 11 12 13 14 15 11 S 0.000000 12 O 1.406363 0.000000 13 O 1.405267 2.629642 0.000000 14 C 3.700818 3.874087 4.740575 0.000000 15 H 4.249929 4.397263 5.183882 1.079903 0.000000 16 H 3.666914 3.461389 4.912556 1.081205 1.799676 17 C 3.700815 3.874089 4.740586 2.940315 4.020152 18 H 4.249923 4.397264 5.183897 4.020152 5.099941 19 H 3.666915 3.461393 4.912566 2.698458 3.720375 16 17 18 19 16 H 0.000000 17 C 2.698458 0.000000 18 H 3.720375 1.079903 0.000000 19 H 2.078918 1.081205 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963865 0.5632231 0.5347267 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174329 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.847566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851642 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847566 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.567730 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369079 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841572 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836006 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 S 1.143274 12 O -0.576386 13 O -0.567730 14 C -0.369079 15 H 0.158428 16 H 0.163994 17 C -0.369079 18 H 0.158428 19 H 0.163994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021894 4 C 0.015327 5 C 0.015327 6 C -0.021895 11 S 1.143274 12 O -0.576386 13 O -0.567730 14 C -0.046656 17 C -0.046656 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 S 1.143274 12 O -0.576386 13 O -0.567730 14 C -0.369079 15 H 0.158428 16 H 0.163994 17 C -0.369079 18 H 0.158428 19 H 0.163994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021894 4 C 0.015327 5 C 0.015327 6 C -0.021895 11 S 1.143274 12 O -0.576386 13 O -0.567730 14 C -0.046656 17 C -0.046656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= -0.0001 Z= -0.6505 Tot= 2.5798 N-N= 3.206015658757D+02 E-N=-5.697958498460D+02 KE=-3.403485792238D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 8 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:04:06 2017.